Articles | Volume 13, issue 18
26 Sep 2013
Research article | 26 Sep 2013
Direct photolysis of carbonyl compounds dissolved in cloud and fog~droplets
S. A. Epstein et al.
No articles found.
Kristian J. Kiland, Kevin L. Marroquin, Natalie R. Smith, Shaun Xu, Sergey A. Nizkorodov, and Allan K. Bertram
Atmos. Meas. Tech., 15, 5545–5561,Short summary
Information on the viscosity of secondary organic aerosols is needed when making air quality, climate, and atmospheric chemistry predictions. Viscosity depends on temperature, so we developed a new method for measuring the temperature-dependent viscosity of small samples. As an application of the method, we measured the viscosity of farnesene secondary organic aerosol at different temperatures.
Alexandra L. Klodt, Marley Adamek, Monica Dibley, Sergey A. Nizkorodov, and Rachel E. O'Brien
Atmos. Chem. Phys., 22, 10155–10171,Short summary
We investigated photochemistry of a secondary organic aerosol under three different conditions: in a dilute aqueous solution mimicking cloud droplets, in a solution of concentrated ammonium sulfate mimicking deliquesced aerosol, and in an organic matrix mimicking dry organic aerosol. We find that rate and mechanisms of photochemistry depend sensitively on these conditions, suggesting that the same organic aerosol compounds will degrade at different rates depending on their local environment.
Fabian Mahrt, Long Peng, Julia Zaks, Yuanzhou Huang, Paul E. Ohno, Natalie R. Smith, Florence K. A. Gregson, Yiming Qin, Celia L. Faiola, Scot T. Martin, Sergey A. Nizkorodov, Markus Ammann, and Allan K. Bertram
Atmos. Chem. Phys. Discuss.,
Revised manuscript accepted for ACPShort summary
The number of condensed phases in mixtures of different secondary organic aerosol (SOA) types determines their impact on air quality and climate. Here we observe the number of phases in individual particles that contain mixtures of two different types of SOA. We find that SOA mixtures can form one- or two-phase particles, depending on the difference in the average oxygen-to-carbon (O / C) ratios of the two SOA types mixed.
Arttu Ylisirniö, Angela Buchholz, Claudia Mohr, Zijun Li, Luis Barreira, Andrew Lambe, Celia Faiola, Eetu Kari, Taina Yli-Juuti, Sergey A. Nizkorodov, Douglas R. Worsnop, Annele Virtanen, and Siegfried Schobesberger
Atmos. Chem. Phys., 20, 5629–5644,Short summary
We studied the chemical composition and volatility of secondary organic aerosol (SOA) particles formed from emissions of Scots pines and compared those results to SOA formed from α-pinene and from a sesquiterpene mixture. We found that SOA formed from single precursors cannot capture the properties of SOA formed from real plant emissions.
Lauren T. Fleming, Peng Lin, James M. Roberts, Vanessa Selimovic, Robert Yokelson, Julia Laskin, Alexander Laskin, and Sergey A. Nizkorodov
Atmos. Chem. Phys., 20, 1105–1129,Short summary
We have explored the nature and stability of molecules that give biomass burning smoke its faint brown color. Different types of biomass fuels were burned and the resulting smoke was collected for a detailed chemical analysis. We found that brown molecules in smoke become less colored when they are irradiated by sunlight, but this photobleaching process is very slow. This means that biomass burning smoke will remain brown-colored for a long time and efficiently warm up the atmosphere.
Mijung Song, Adrian M. Maclean, Yuanzhou Huang, Natalie R. Smith, Sandra L. Blair, Julia Laskin, Alexander Laskin, Wing-Sy Wong DeRieux, Ying Li, Manabu Shiraiwa, Sergey A. Nizkorodov, and Allan K. Bertram
Atmos. Chem. Phys., 19, 12515–12529,
Brigitte Rooney, Ran Zhao, Yuan Wang, Kelvin H. Bates, Ajay Pillarisetti, Sumit Sharma, Seema Kundu, Tami C. Bond, Nicholas L. Lam, Bora Ozaltun, Li Xu, Varun Goel, Lauren T. Fleming, Robert Weltman, Simone Meinardi, Donald R. Blake, Sergey A. Nizkorodov, Rufus D. Edwards, Ankit Yadav, Narendra K. Arora, Kirk R. Smith, and John H. Seinfeld
Atmos. Chem. Phys., 19, 7719–7742,Short summary
Approximately 3 billion people worldwide cook with solid fuels, such as wood, charcoal, and agricultural residues, that are often combusted in inefficient cookstoves. Here, we simulate the distribution of the two major health-damaging outdoor pollution species (PM2.5 and O3) using state-of-the-science emissions databases and atmospheric chemical transport models to estimate the impact of household combustion on ambient air quality in India.
Angela Buchholz, Andrew T. Lambe, Arttu Ylisirniö, Zijun Li, Olli-Pekka Tikkanen, Celia Faiola, Eetu Kari, Liqing Hao, Olli Luoma, Wei Huang, Claudia Mohr, Douglas R. Worsnop, Sergey A. Nizkorodov, Taina Yli-Juuti, Siegfried Schobesberger, and Annele Virtanen
Atmos. Chem. Phys., 19, 4061–4073,Short summary
We studied the evaporation of α-pinene secondary organic aerosol particles in clean air to derive their volatility from the observed size changes. We found that the particles became more resilient to evaporation with increased oxidative age, possibly increasing their lifetime in the atmosphere. Also, increased relative humidity increased the particle evaporation. Mass spectrometry measurements of the particles at different stages of evaporation revealed some water-induced composition changes.
Dagny A. Ullmann, Mallory L. Hinks, Adrian M. Maclean, Christopher L. Butenhoff, James W. Grayson, Kelley Barsanti, Jose L. Jimenez, Sergey A. Nizkorodov, Saeid Kamal, and Allan K. Bertram
Atmos. Chem. Phys., 19, 1491–1503,Short summary
We measured the viscosity and diffusion of organic molecules in secondary organic aerosol (SOA) generated from the ozonolysis of limonene. The results suggest that the mixing times of large organics in the SOA studied are short (< 1 h) for conditions found in the planetary boundary layer. The results also show that the Stokes–Einstein equation gives accurate predictions of diffusion coefficients of large organics within the studied SOA up to a viscosity of 102 to 104 Pa s.
Zhijian Li, Sergey A. Nizkorodov, Hong Chen, Xiaohui Lu, Xin Yang, and Jianmin Chen
Atmos. Chem. Phys., 19, 1343–1356,Short summary
In this work, we found that acrolein, the smallest α,β-unsaturated aldehyde, has the potential to form light-absorbing heterocyclic secondary organic aerosol. In the gaseous phase, acrolein can react with gaseous ammonia, forming 3-picoline. In the liquid phase, the dissolved acrolein can react with ammonium to form higher molecular-weight pyridinium compounds. All the pyridinium compounds can increase the light absorptivity of aerosol particles.
Lauren T. Fleming, Robert Weltman, Ankit Yadav, Rufus D. Edwards, Narendra K. Arora, Ajay Pillarisetti, Simone Meinardi, Kirk R. Smith, Donald R. Blake, and Sergey A. Nizkorodov
Atmos. Chem. Phys., 18, 15169–15182,Short summary
Brushwood- and dung-burning cookstoves are used for cooking and heating and influence ambient air quality for millions of people. We report emission factors from the more efficient cookstove, the chulha, compared to the smoldering angithi, for carbon dioxide, carbon monoxide, and 76 volatile organic compounds. This comprehensive gas emission inventory should inform policy makers about the magnitude of the effect of cookstoves on the air quality in India.
Wing-Sy Wong DeRieux, Ying Li, Peng Lin, Julia Laskin, Alexander Laskin, Allan K. Bertram, Sergey A. Nizkorodov, and Manabu Shiraiwa
Atmos. Chem. Phys., 18, 6331–6351,Short summary
The phase transition of organic particles between glassy and semi-solid states occurs at the glass transition temperature. We developed a method to predict glass transition temperatures and the viscosity of secondary organic aerosols using molecular composition, with consistent results with viscosity measurements. The viscosity of biomass burning particles was also estimated using the chemical composition measured by high-resolution mass spectrometry with two different ionization techniques.
Shupeng Zhu, Jeremy R. Horne, Julia Montoya-Aguilera, Mallory L. Hinks, Sergey A. Nizkorodov, and Donald Dabdub
Atmos. Chem. Phys., 18, 3641–3657,Short summary
For the first time, the interaction between ammonia and secondary organic aerosol (SOA) is integrated in an air quality model and investigated on a national scale. Our original analysis from simulation results indicates that a significant reduction in gas-phase ammonia is possible due to its uptake onto SOA. Significant impact is also observed in the concentration of particulate matter, with a distinct spatial pattern over different seasons.
Lauren T. Fleming, Peng Lin, Alexander Laskin, Julia Laskin, Robert Weltman, Rufus D. Edwards, Narendra K. Arora, Ankit Yadav, Simone Meinardi, Donald R. Blake, Ajay Pillarisetti, Kirk R. Smith, and Sergey A. Nizkorodov
Atmos. Chem. Phys., 18, 2461–2480,Short summary
Household cooking emissions in India, which rely on traditional meal preparation with dung- and brushwood-fueled cookstoves, produce copious amounts of particulate matter. Detailed chemical analysis of the compounds found in this particulate matter detected a large number of previously unidentified nitrogen-containing organic compounds, originating from dung-fueled cookstoves.
Mallory L. Hinks, Julia Montoya-Aguilera, Lucas Ellison, Peng Lin, Alexander Laskin, Julia Laskin, Manabu Shiraiwa, Donald Dabdub, and Sergey A. Nizkorodov
Atmos. Chem. Phys., 18, 1643–1652,Short summary
We have observed a strong effect of relative humidity on the composition of particulate matter produced from the oxidation of toluene in clean air. At higher relative humidity, there was a significant reduction in the fraction of high-molecular-weight compounds present in the particles. The amount of particulate matter also decreased at higher relative humidity. The main implication of this study is that water vapor participates in the photooxidation of toluene in a complicated way.
Julia Montoya-Aguilera, Jeremy R. Horne, Mallory L. Hinks, Lauren T. Fleming, Véronique Perraud, Peng Lin, Alexander Laskin, Julia Laskin, Donald Dabdub, and Sergey A. Nizkorodov
Atmos. Chem. Phys., 17, 11605–11621,Short summary
Various plant species emit a chemical compound called indole under stressed conditions or during flowering events. Our experiments show that indole can be oxidized in the atmosphere to produce a brownish haze containing well-known indole-derived dyes, such as indigo dye. An airshed model that includes indole chemistry shows that indole aerosol makes a significant contribution to the total aerosol burden and to visibility.
Xianda Gong, Ci Zhang, Hong Chen, Sergey A. Nizkorodov, Jianmin Chen, and Xin Yang
Atmos. Chem. Phys., 16, 5399–5411,Short summary
In this study, we used a Single Particle Aerosol Mass Spectrometer and a Single Particle Soot Photometer to investigate the chemical and physical properties of black carbon (BC) aerosols during a regional air pollution episode in urban Shanghai. BC containing particles were mainly attributed to biomass burning and traffic emissions. We observed a group of highly aged traffic emitted particles with a relatively small BC core (~ 60–80 nm) and a very thick absolute coating thickness (~ 130–300 nm).
Related subject area
Subject: Aerosols | Research Activity: Atmospheric Modelling | Altitude Range: Troposphere | Science Focus: Chemistry (chemical composition and reactions)Seasonal modeling analysis of nitrate formation pathways in Yangtze River Delta region, ChinaModeling radiative and climatic effects of brown carbon aerosols with the ARPEGE-Climat global climate modelNumerical simulation of the impact of COVID-19 lockdown on tropospheric composition and aerosol radiative forcing in EuropeEvaluation of the WRF and CHIMERE models for the simulation of PM2.5 in large East African urban conurbationsImpact of urban heat island on inorganic aerosol in the lower free troposphere: a case study in Hangzhou, ChinaStatistical and machine learning methods for evaluating trends in air quality under changing meteorological conditionsSimulating the radiative forcing of oceanic dimethylsulfide (DMS) in Asia based on machine learning estimatesQuantifying the effects of mixing state on aerosol optical propertiesSecondary organic aerosol formation via multiphase reaction of hydrocarbons in urban atmospheres using CAMx integrated with the UNIPAR modelContrasting source contributions of Arctic black carbon to atmospheric concentrations, deposition flux, and atmospheric and snow radiative effectsEffect of dust on rainfall over the Red Sea coast based on WRF-Chem model simulationsA new assessment of global and regional budgets, fluxes, and lifetimes of atmospheric reactive N and S gases and aerosolsLimitations in representation of physical processes prevent successful simulation of PM2.5 during KORUS-AQEurodelta multi-model simulated and observed particulate matter trends in Europe in the period of 1990–2010Elucidating the critical oligomeric steps in secondary organic aerosol and brown carbon formationFast climate responses to emission reductions in aerosol and ozone precursors in China during 2013–2017Secondary PM2.5 decreases significantly less than NO2 emission reductions during COVID lockdown in GermanyMolecular-level nucleation mechanism of iodic acid and methanesulfonic acidEstimation of secondary PM2.5 in China and the United States using a multi-tracer approachTwo-way coupled meteorology and air quality models in Asia: a systematic review and meta-analysis of impacts of aerosol feedbacks on meteorology and air qualityOCEANFILMS (Organic Compounds from Ecosystems to Aerosols: Natural Films and Interfaces via Langmuir Molecular Surfactants) sea spray organic aerosol emissions – implementation in a global climate model and impacts on cloudsThe pathway of impacts of aerosol direct effects on secondary inorganic aerosol formationThe impact of molecular self-organisation on the atmospheric fate of a cooking aerosol proxyThe formation and mitigation of nitrate pollution: comparison between urban and suburban environmentsImpacts of aerosol–photolysis interaction and aerosol–radiation feedback on surface-layer ozone in North China during multi-pollutant air pollution episodesReducing future air-pollution-related premature mortality over Europe by mitigating emissions from the energy sector: assessing an 80 % renewable energies scenarioThe impact of chlorine chemistry combined with heterogeneous N2O5 reactions on air quality in ChinaOH-initiated atmospheric degradation of hydroxyalkyl hydroperoxides: mechanism, kinetics, and structure–activity relationshipA predictive viscosity model for aqueous electrolytes and mixed organic–inorganic aerosol phasesThe role of organic acids in new particle formation from methanesulfonic acid and methylamineThe number fraction of iron-containing particles affects OH, HO2 and H2O2 budgets in the atmospheric aqueous phaseSource-resolved variability of fine particulate matter and human exposure in an urban areaThe impact of atmospheric blocking on the compounding effect of ozone pollution and temperature: a copula-based approachExploring dimethyl sulfide (DMS) oxidation and implications for global aerosol radiative forcingModelling changes in secondary inorganic aerosol formation and nitrogen deposition in Europe from 2005 to 2030Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activationA numerical framework for simulating the atmospheric variability of supermicron marine biogenic ice nucleating particlesPrediction of secondary organic aerosol from the multiphase reaction of gasoline vapor by using volatility–reactivity base lumpingOpinion: Coordinated Development of Emission Inventories for Climate Forcers and Air PollutantsModelling SO2 conversion into sulphates in the mid-troposphere with a 3D chemistry-transport model: the case of Mount Etna's eruption on April 12, 2012Modelling the gas–particle partitioning and water uptake of isoprene-derived secondary organic aerosol at high and low relative humidityModeling secondary organic aerosol formation from volatile chemical productsWhy is the city's responsibility for its air pollution often underestimated? A focus on PM2.5Quantifying the structural uncertainty of the aerosol mixing state representation in a modal modelChanges in PM2.5 concentrations and their sources in the US from 1990 to 2010A predictive thermodynamic framework of cloud droplet activation for chemically unresolved aerosol mixtures, including surface tension, non-ideality, and bulk–surface partitioningProcess-based and observation-constrained SOA simulations in China: the role of semivolatile and intermediate-volatility organic compounds and OH levelsImpacts of emission changes in China from 2010 to 2017 on domestic and intercontinental air quality and health effectExploring the sensitivity of atmospheric nitrate concentrations to nitric acid uptake rate using the Met Office's Unified ModelImproving the representation of HONO chemistry in CMAQ and examining its impact on haze over China
Jinjin Sun, Momei Qin, Xiaodong Xie, Wenxing Fu, Yang Qin, Li Sheng, Lin Li, Jingyi Li, Ishaq Dimeji Sulaymon, Lei Jiang, Lin Huang, Xingna Yu, and Jianlin Hu
Atmos. Chem. Phys., 22, 12629–12646,Short summary
NO3- has become the dominant and the least reduced chemical component of fine particulate matter in China. NO3- formation is mostly in the NH3-rich regime in the Yangtze River Delta (YRD). OH + NO2 contributes 60 %–83 % of the TNO3 production rates, and the N2O5 heterogeneous pathway contributes 10 %–36 %. The N2O5 heterogeneous pathway becomes more important in cold seasons. Local emissions and regional transportation contribute 50 %–62 % and 38 %–50 % to YRD NO3- concentrations, respectively.
Thomas Drugé, Pierre Nabat, Marc Mallet, Martine Michou, Samuel Rémy, and Oleg Dubovik
Atmos. Chem. Phys., 22, 12167–12205,Short summary
This study presents the implementation of brown carbon in the atmospheric component of the CNRM global climate model and particularly in its aerosol scheme TACTIC. Several simulations were carried out with this climate model, over the period 2000–2014, to evaluate the model by comparison with different reference datasets (PARASOL-GRASP, OMI-OMAERUVd, MACv2, FMI_SAT, AERONET) and to analyze the brown carbon radiative and climatic effects.
Simon F. Reifenberg, Anna Martin, Matthias Kohl, Sara Bacer, Zaneta Hamryszczak, Ivan Tadic, Lenard Röder, Daniel J. Crowley, Horst Fischer, Katharina Kaiser, Johannes Schneider, Raphael Dörich, John N. Crowley, Laura Tomsche, Andreas Marsing, Christiane Voigt, Andreas Zahn, Christopher Pöhlker, Bruna A. Holanda, Ovid Krüger, Ulrich Pöschl, Mira Pöhlker, Patrick Jöckel, Marcel Dorf, Ulrich Schumann, Jonathan Williams, Birger Bohn, Joachim Curtius, Hardwig Harder, Hans Schlager, Jos Lelieveld, and Andrea Pozzer
Atmos. Chem. Phys., 22, 10901–10917,Short summary
In this work we use a combination of observational data from an aircraft campaign and model results to investigate the effect of the European lockdown due to COVID-19 in spring 2020. Using model results, we show that the largest relative changes to the atmospheric composition caused by the reduced emissions are located in the upper troposphere around aircraft cruise altitude, while the largest absolute changes are present at the surface.
Andrea Mazzeo, Michael Burrow, Andrew Quinn, Eloise A. Marais, Ajit Singh, David Ng'ang'a, Michael J. Gatari, and Francis D. Pope
Atmos. Chem. Phys., 22, 10677–10701,Short summary
A modelling system for meteorology and chemistry transport processes, WRF–CHIMERE, has been tested and validated for three East African conurbations using the most up-to-date anthropogenic emissions available. Results show that the model is able to reproduce hourly and daily temporal variabilities in aerosol concentrations that are close to observations in both urban and rural environments, encouraging the adoption of numerical modelling as a tool for air quality management in East Africa.
Hanqing Kang, Bin Zhu, Gerrit de Leeuw, Bu Yu, Ronald J. van der A, and Wen Lu
Atmos. Chem. Phys., 22, 10623–10634,Short summary
This study quantified the contribution of each urban-induced meteorological effect (temperature, humidity, and circulation) to aerosol concentration. We found that the urban heat island (UHI) circulation dominates the UHI effects on aerosol. The UHI circulation transports aerosol and its precursor gases from the warmer lower boundary layer to the colder lower free troposphere and promotes the secondary formation of ammonium nitrate aerosol in the cold atmosphere.
Minghao Qiu, Corwin Zigler, and Noelle E. Selin
Atmos. Chem. Phys., 22, 10551–10566,Short summary
Evaluating impacts of emission changes on air quality requires accounting for meteorological variability. Many studies use simple regression methods to correct for meteorology, but little is known about their performance. Using cases in the US and China, we show that widely used regression models do not perform well and can lead to biased estimates of emission-driven trends. We propose a novel machine learning method with lower bias and provide recommendations to policymakers and researchers.
Junri Zhao, Weichun Ma, Kelsey R. Bilsback, Jeffrey R. Pierce, Shengqian Zhou, Ying Chen, Guipeng Yang, and Yan Zhang
Atmos. Chem. Phys., 22, 9583–9600,Short summary
Marine dimethylsulfide (DMS) emissions play important roles in atmospheric sulfur cycle and climate effects. In this study, DMS emissions were estimated by using the machine learning method and drove the global 3D chemical transport model to simulate their climate effects. To our knowledge, this is the first study in the Asian region that quantifies the combined impacts of DMS on sulfate, particle number concentration, and radiative forcings.
Yu Yao, Jeffrey H. Curtis, Joseph Ching, Zhonghua Zheng, and Nicole Riemer
Atmos. Chem. Phys., 22, 9265–9282,Short summary
Investigating the impacts of aerosol mixing state on aerosol optical properties has a long history from both the modeling and experimental perspective. In this study, we used particle-resolved simulations as a benchmark to determine the error in optical properties when using simplified aerosol representations. We found that errors in single scattering albedo due to the internal mixture assumptions can have substantial effects on calculating aerosol direct radiative forcing.
Zechen Yu, Myoseon Jang, Soontae Kim, Kyuwon Son, Sanghee Han, Azad Madhu, and Jinsoo Park
Atmos. Chem. Phys., 22, 9083–9098,Short summary
The UNIPAR model was incorporated into CAMx to predict the ambient concentration of organic matter in urban atmospheres during the KORUS-AQ campaign. CAMx–UNIPAR significantly improved the simulation of SOA formation under the wet aerosol condition through the consideration of aqueous reactions of reactive organic species and gas–aqueous partitioning into the wet inorganic aerosol.
Hitoshi Matsui, Tatsuhiro Mori, Sho Ohata, Nobuhiro Moteki, Naga Oshima, Kumiko Goto-Azuma, Makoto Koike, and Yutaka Kondo
Atmos. Chem. Phys., 22, 8989–9009,Short summary
Using a global aerosol model, we find that the source contributions to radiative effects of black carbon (BC) in the Arctic are quite different from those to mass concentrations and deposition flux of BC in the Arctic. This is because microphysical properties (e.g., mixing state), altitudes, and seasonal variations of BC in the atmosphere differ among emissions sources. These differences need to be considered for accurate simulations of Arctic BC and its source contributions and climate impacts.
Sagar P. Parajuli, Georgiy L. Stenchikov, Alexander Ukhov, Suleiman Mostamandi, Paul A. Kucera, Duncan Axisa, William I. Gustafson Jr., and Yannian Zhu
Atmos. Chem. Phys., 22, 8659–8682,Short summary
Rainfall affects the distribution of surface- and groundwater resources, which are constantly declining over the Middle East and North Africa (MENA) due to overexploitation. Here, we explored the effects of dust on rainfall using WRF-Chem model simulations. Although dust is considered a nuisance from an air quality perspective, our results highlight the positive fundamental role of dust particles in modulating rainfall formation and distribution, which has implications for cloud seeding.
Yao Ge, Massimo Vieno, David S. Stevenson, Peter Wind, and Mathew R. Heal
Atmos. Chem. Phys., 22, 8343–8368,Short summary
Reactive N and S gases and aerosols are critical determinants of air quality. We report a comprehensive analysis of the concentrations, wet and dry deposition, fluxes, and lifetimes of these species globally as well as for 10 world regions. We used the EMEP MSC-W model coupled with WRF meteorology and 2015 global emissions. Our work demonstrates the substantial regional variation in these quantities and the need for modelling to simulate atmospheric responses to precursor emissions.
Katherine R. Travis, James H. Crawford, Gao Chen, Carolyn E. Jordan, Benjamin A. Nault, Hwajin Kim, Jose L. Jimenez, Pedro Campuzano-Jost, Jack E. Dibb, Jung-Hun Woo, Younha Kim, Shixian Zhai, Xuan Wang, Erin E. McDuffie, Gan Luo, Fangqun Yu, Saewung Kim, Isobel J. Simpson, Donald R. Blake, Limseok Chang, and Michelle J. Kim
Atmos. Chem. Phys., 22, 7933–7958,Short summary
The 2016 Korea–United States Air Quality (KORUS-AQ) field campaign provided a unique set of observations to improve our understanding of PM2.5 pollution in South Korea. Models typically have errors in simulating PM2.5 in this region, which is of concern for the development of control measures. We use KORUS-AQ observations to improve our understanding of the mechanisms driving PM2.5 and the implications of model errors for determining PM2.5 that is attributable to local or foreign sources.
Svetlana Tsyro, Wenche Aas, Augustin Colette, Camilla Andersson, Bertrand Bessagnet, Giancarlo Ciarelli, Florian Couvidat, Kees Cuvelier, Astrid Manders, Kathleen Mar, Mihaela Mircea, Noelia Otero, Maria-Teresa Pay, Valentin Raffort, Yelva Roustan, Mark R. Theobald, Marta G. Vivanco, Hilde Fagerli, Peter Wind, Gino Briganti, Andrea Cappelletti, Massimo D'Isidoro, and Mario Adani
Atmos. Chem. Phys., 22, 7207–7257,Short summary
Particulate matter (PM) air pollution causes adverse health effects. In Europe, the emissions caused by anthropogenic activities have been reduced in the last decades. To assess the efficiency of emission reductions in improving air quality, we have studied the evolution of PM pollution in Europe. Simulations with six air quality models and observational data indicate a decrease in PM concentrations by 10 % to 30 % across Europe from 2000 to 2010, which is mainly a result of emission reductions.
Yuemeng Ji, Qiuju Shi, Xiaohui Ma, Lei Gao, Jiaxin Wang, Yixin Li, Yanpeng Gao, Guiying Li, Renyi Zhang, and Taicheng An
Atmos. Chem. Phys., 22, 7259–7271,Short summary
The formation mechanisms of secondary organic aerosol and brown carbon from small α-carbonyls are still unclear. Thus, the mechanisms and kinetics of aqueous-phase reactions of glyoxal were investigated using quantum chemical and kinetic rate calculations. Several essential isomeric processes were identified, including protonation to yield diol/tetrol and carbenium ions as well as nucleophilic addition of carbenium ions to diol/tetrol and free methylamine/ammonia.
Jiyuan Gao, Yang Yang, Hailong Wang, Pinya Wang, Huimin Li, Mengyun Li, Lili Ren, Xu Yue, and Hong Liao
Atmos. Chem. Phys., 22, 7131–7142,Short summary
China has been implementing a sequence of policies for clean air since the year 2013. The aerosol decline produced a 0.09 ± 0.10°C warming during 2013–2017 estimated in this study, and the increase in ozone in the lower troposphere during this time period accelerated the warming, leading to a total 0.16 ± 0.15°C temperature increase in eastern China. Residential emission reductions led to a cooling effect because of a substantial decrease in light-absorbing aerosols.
Vigneshkumar Balamurugan, Jia Chen, Zhen Qu, Xiao Bi, and Frank N. Keutsch
Atmos. Chem. Phys., 22, 7105–7129,Short summary
In this study, we investigated the response of secondary pollutants to changes in precursor emissions, focusing on the formation of secondary PM, during the COVID-19 lockdown period. We show that, due to the decrease in primary NOx emissions, atmospheric oxidizing capacity is increased. The nighttime increase in ozone, caused by less NO titration, results in higher NO3 radicals, which contribute significantly to the formation of PM nitrates. O3 should be limited in order to control PM pollution.
An Ning, Ling Liu, Lin Ji, and Xiuhui Zhang
Atmos. Chem. Phys., 22, 6103–6114,Short summary
Iodic acid (IA) and methanesulfonic acid (MSA) were previously proved to be significant nucleation precursors in marine areas. However, the nucleation process involved in IA and MSA remains unclear. We show the enhancement of MSA on IA cluster formation and reveal the IAM-SA nucleating mechanism using a theoretical approach. This study helps to understand the clustering process in which marine sulfur- and iodine-containing species are jointly involved and its impact on new particle formation.
Haoran Zhang, Nan Li, Keqin Tang, Hong Liao, Chong Shi, Cheng Huang, Hongli Wang, Song Guo, Min Hu, Xinlei Ge, Mindong Chen, Zhenxin Liu, Huan Yu, and Jianlin Hu
Atmos. Chem. Phys., 22, 5495–5514,Short summary
We developed a new algorithm with low economic/technique costs to identify primary and secondary components of PM2.5. Our model was shown to be reliable by comparison with different observation datasets. We systematically explored the patterns and changes in the secondary PM2.5 pollution in China at large spatial and time scales. We believe that this method is a promising tool for efficiently estimating primary and secondary PM2.5, and has huge potential for future PM mitigation.
Chao Gao, Aijun Xiu, Xuelei Zhang, Qingqing Tong, Hongmei Zhao, Shichun Zhang, Guangyi Yang, and Mengduo Zhang
Atmos. Chem. Phys., 22, 5265–5329,Short summary
With ever-growing applications of two-way coupled meteorology and air quality models in Asia over the past decade, this paper summarizes the current status and research focuses, as well as how aerosol effects impact model performance, meteorology, and air quality. These models enable investigations of ARI and ACI effects induced by natural and anthropogenic aerosols in Asia, which has serious air pollution problems. The current gaps and perspectives are also presented and discussed.
Susannah M. Burrows, Richard C. Easter, Xiaohong Liu, Po-Lun Ma, Hailong Wang, Scott M. Elliott, Balwinder Singh, Kai Zhang, and Philip J. Rasch
Atmos. Chem. Phys., 22, 5223–5251,Short summary
Sea spray particles are composed of a mixture of salts and organic substances from oceanic microorganisms. In prior work, our team developed an approach connecting sea spray chemistry to ocean biology, called OCEANFILMS. Here we describe its implementation within an Earth system model, E3SM. We show that simulated sea spray chemistry is consistent with observed seasonal cycles and that sunlight reflected by simulated Southern Ocean clouds increases, consistent with analysis of satellite data.
Jiandong Wang, Jia Xing, Shuxiao Wang, Rohit Mathur, Jiaping Wang, Yuqiang Zhang, Chao Liu, Jonathan Pleim, Dian Ding, Xing Chang, Jingkun Jiang, Peng Zhao, Shovan Kumar Sahu, Yuzhi Jin, David C. Wong, and Jiming Hao
Atmos. Chem. Phys., 22, 5147–5156,Short summary
Aerosols reduce surface solar radiation and change the photolysis rate and planetary boundary layer stability. In this study, the online coupled meteorological and chemistry model was used to explore the detailed pathway of how aerosol direct effects affect secondary inorganic aerosol. The effects through the dynamics pathway act as an equally or even more important route compared with the photolysis pathway in affecting secondary aerosol concentration in both summer and winter.
Adam Milsom, Adam M. Squires, Andrew D. Ward, and Christian Pfrang
Atmos. Chem. Phys., 22, 4895–4907,Short summary
Cooking emissions can self-organise into nanostructured lamellar bilayers, and this can influence reaction kinetics. We developed a kinetic multi-layer model-based description of decay data we obtained from laboratory experiments of the ozonolysis of coated films of such a self-organised system, demonstrating a decreased diffusivity for both oleic acid and ozone. Nanostructure formation can thus increase the reactive half-life of oleic acid by days under typical indoor and outdoor conditions.
Suxia Yang, Bin Yuan, Yuwen Peng, Shan Huang, Wei Chen, Weiwei Hu, Chenglei Pei, Jun Zhou, David D. Parrish, Wenjie Wang, Xianjun He, Chunlei Cheng, Xiao-Bing Li, Xiaoyun Yang, Yu Song, Haichao Wang, Jipeng Qi, Baolin Wang, Chen Wang, Chaomin Wang, Zelong Wang, Tiange Li, E Zheng, Sihang Wang, Caihong Wu, Mingfu Cai, Chenshuo Ye, Wei Song, Peng Cheng, Duohong Chen, Xinming Wang, Zhanyi Zhang, Xuemei Wang, Junyu Zheng, and Min Shao
Atmos. Chem. Phys., 22, 4539–4556,Short summary
We use a model constrained using observations to study the formation of nitrate aerosol in and downwind of a representative megacity. We found different contributions of various chemical reactions to ground-level nitrate concentrations between urban and suburban regions. We also show that controlling VOC emissions are effective for decreasing nitrate formation in both urban and regional environments, although VOCs are not direct precursors of nitrate aerosol.
Hao Yang, Lei Chen, Hong Liao, Jia Zhu, Wenjie Wang, and Xin Li
Atmos. Chem. Phys., 22, 4101–4116,Short summary
Aerosols can influence O3 through aerosol–radiation interactions, including aerosol–photolysis interaction (API) and aerosol–radiation feedback (ARF). The weakened photolysis rates and changed meteorological conditions reduce surface-layer O3 concentrations by up to 9.3–11.4 ppb, with API and ARF contributing 74.6 %–90.0 % and 10.0 %–25.4 % of the O3 decrease in three episodes, respectively, which indicates that API is the dominant way for O3 reduction related to aerosol–radiation interactions.
Patricia Tarín-Carrasco, Ulas Im, Camilla Geels, Laura Palacios-Peña, and Pedro Jiménez-Guerrero
Atmos. Chem. Phys., 22, 3945–3965,Short summary
The evidence of the effects of atmospheric pollution (and particularly fine particulate matter, PM2.5) on human mortality is now unquestionable. Here, 895 000 annual premature deaths (PD) are estimated for the present (1991–2010), which increases to 1 540 000 in the year 2050 due to the ageing of the European population. The implementation of a mitigation scenario (80 % of the energy production in Europe from renewable sources) could lead to a decrease of over 60 000 annual PD for the year 2050.
Xiajie Yang, Qiaoqiao Wang, Nan Ma, Weiwei Hu, Yang Gao, Zhijiong Huang, Junyu Zheng, Bin Yuan, Ning Yang, Jiangchuan Tao, Juan Hong, Yafang Cheng, and Hang Su
Atmos. Chem. Phys., 22, 3743–3762,Short summary
We use the GEOS-Chem model with additional anthropogenic and biomass burning chlorine emissions combined with updated parameterizations for N2O5 ＋ Cl chemistry to investigate the impacts of chlorine chemistry on air quality in China. Our study not only significantly improves the model's performance but also demonstrates the importance of non-sea-salt chlorine sources as well as an appropriate parameterization for N2O5 ＋ Cl chemistry to the impact of chlorine chemistry in China.
Long Chen, Yu Huang, Yonggang Xue, Zhihui Jia, and Wenliang Wang
Atmos. Chem. Phys., 22, 3693–3711,Short summary
Quantum chemical methods are applied to gain insight into the detailed mechanisms of OH-initiated oxidation of distinct HHPs. The dominant pathway is H-abstraction from the -OOH group in the initiation reactions of the OH radical with HOCH2OOH and HOC(CH3)2OOH. H-abstraction from -CH group is competitive with that from the -OOH group in the reaction of the OH radical with HOCH(CH3)OOH. The barrier of H-abstraction from the -OOH group is slightly increased as the methyl group number increases.
Joseph Lilek and Andreas Zuend
Atmos. Chem. Phys., 22, 3203–3233,Short summary
Depending on temperature and chemical makeup, certain aerosols can be highly viscous or glassy, with atmospheric implications. We have therefore implemented two major upgrades to the predictive viscosity model AIOMFAC-VISC. First, we created a new viscosity model for aqueous electrolyte solutions containing an arbitrary number of ion species. Second, we integrated the electrolyte model within the existing AIOMFAC-VISC framework to enable viscosity predictions for organic–inorganic mixtures.
Rongjie Zhang, Jiewen Shen, Hong-Bin Xie, Jingwen Chen, and Jonas Elm
Atmos. Chem. Phys., 22, 2639–2650,Short summary
Formic acid is screened out as the species that can effectively catalyze the new particle formation (NPF) of the methanesulfonic acid (MSA)–methylamine system, indicating organic acids might be required to facilitate MSA-driven NPF in the atmosphere. The results are significant to comprehensively understand the MSA-driven NPF and expand current knowledge of the contribution of OAs to NPF.
Amina Khaled, Minghui Zhang, and Barbara Ervens
Atmos. Chem. Phys., 22, 1989–2009,Short summary
Chemical reactions with iron in clouds and aerosol form and cycle reactive oxygen species (ROS). Previous model studies assumed that all cloud droplets (particles) contain iron, while single-particle analyses showed otherwise. By means of a model, we explore the bias in predicted ROS budgets by distributing a given iron mass to either all or only a few droplets (particles). Implications for oxidation potential, radical loss and iron oxidation state are discussed.
Pablo Garcia Rivera, Brian T. Dinkelacker, Ioannis Kioutsioukis, Peter J. Adams, and Spyros N. Pandis
Atmos. Chem. Phys., 22, 2011–2027,Short summary
The contribution of various pollution sources to the variability of fine PM in an urban area was examined using as an example the city of Pittsburgh. Biomass burning aerosol shows the largest variability during the winter with local maxima within the city and in the suburbs. During both periods the largest contributing source to the average PM2.5 is particles from outside the modeling domain. The average population-weighted PM2.5 concentration does not change significantly with resolution.
Noelia Otero, Oscar E. Jurado, Tim Butler, and Henning W. Rust
Atmos. Chem. Phys., 22, 1905–1919,Short summary
Surface ozone and temperature are strongly dependent and their extremes might be exacerbated by underlying climatological drivers, such as atmospheric blocking. Using an observational data set, we measure the dependence structure between ozone and temperature under the influence of atmospheric blocking. Blocks enhanced the probability of occurrence of compound ozone and temperature extremes over northwestern and central Europe, leading to greater health risks.
Ka Ming Fung, Colette L. Heald, Jesse H. Kroll, Siyuan Wang, Duseong S. Jo, Andrew Gettelman, Zheng Lu, Xiaohong Liu, Rahul A. Zaveri, Eric C. Apel, Donald R. Blake, Jose-Luis Jimenez, Pedro Campuzano-Jost, Patrick R. Veres, Timothy S. Bates, John E. Shilling, and Maria Zawadowicz
Atmos. Chem. Phys., 22, 1549–1573,Short summary
Understanding the natural aerosol burden in the preindustrial era is crucial for us to assess how atmospheric aerosols affect the Earth's radiative budgets. Our study explores how a detailed description of dimethyl sulfide (DMS) oxidation (implemented in the Community Atmospheric Model version 6 with chemistry, CAM6-chem) could help us better estimate the present-day and preindustrial concentrations of sulfate and other relevant chemicals, as well as the resulting aerosol radiative impacts.
Jan Eiof Jonson, Hilde Fagerli, Thomas Scheuschner, and Svetlana Tsyro
Atmos. Chem. Phys., 22, 1311–1331,Short summary
Ammonia emissions are expected to decrease less than SOx and NOx emissions between 2005 and 2030. As the formation of PM2.5 particles from ammonia depends on the ratio between ammonia on one hand and sulfate (from SOx) and HNO3 (from NOx) on the other hand, the efficiency of particle formation from ammonia is decreasing. Depositions of reduced nitrogen are decreasing much less than oxidized nitrogen. The critical loads for nitrogen deposition will also be exceeded in much of Europe in 2030.
Hang Yin, Jing Dou, Liviana Klein, Ulrich K. Krieger, Alison Bain, Brandon J. Wallace, Thomas C. Preston, and Andreas Zuend
Atmos. Chem. Phys., 22, 973–1013,Short summary
Iodine and carbonate species are important components in marine and dust aerosols, respectively. We introduce an extended version of the AIOMFAC thermodynamic mixing model, which includes the ions I−, IO3−, HCO3−, CO32−, OH−, and CO2(aq) as new species, and we discuss two methods for solving the carbonate dissociation equilibria numerically. We also present new experimental water activity data for aqueous iodide and iodate systems.
Isabelle Steinke, Paul J. DeMott, Grant B. Deane, Thomas C. J. Hill, Mathew Maltrud, Aishwarya Raman, and Susannah M. Burrows
Atmos. Chem. Phys., 22, 847–859,Short summary
Over the oceans, sea spray aerosol is an important source of particles that may initiate the formation of cloud ice, which then has implications for the radiative properties of marine clouds. In our study, we focus on marine biogenic particles that are emitted episodically and develop a numerical framework to describe these emissions. We find that further cloud-resolving model studies and targeted observations are needed to fully understand the climate impacts from marine biogenic particles.
Sanghee Han and Myoseon Jang
Atmos. Chem. Phys., 22, 625–639,Short summary
The gasoline SOA formation potential was simulated by using the UNIPAR model coupled with CB6r3 mechanism under varying NOx levels, aerosol acidity, humidity, temperature, and concentrations of aqueous salts and gasoline vapor. The model predicts SOA formation via multiphase reactions in the absence of wall bias. The simulation shows that both heterogeneous reactions in the aqueous phase and the implementation of model parameters corrected for GWP are critical to accurately predict SOA mass.
Steven J. Smith, Erin E. McDuffie, and Molly Charles
Atmos. Chem. Phys. Discuss.,
Revised manuscript accepted for ACPShort summary
Emissions into the atmosphere of greenhouse gases and air pollutant species impact human health and ecosystems and the climate. Accurately quantifying these impacts requires emission inventories. These inventories have often complied separately, and have different uses and requirements. We discuss here the benefits to increasing coordination between air pollutant and GHG inventory development efforts, but also caution that there are differences in appropriate methodologies and applications.
Mathieu Lachatre, Sylvain Mailler, Laurent Menut, Arineh Cholakian, Pasquale Sellitto, Guillaume Siour, Henda Guermazi, Giuseppe Salerno, and Salvatore Giammanco
Atmos. Chem. Phys. Discuss.,
Revised manuscript accepted for ACPShort summary
In this study we have mostly evaluate the predominance of various pathways of volcanic SO2 conversion to sulphates. It was shown that if the main pathway of conversion was the gaseous oxydation with OH, although the liquid pathways was exepected to be predominant. These results are interesting for a better understanding of sulphates formation in the mid and upper troposphere, an important component to evaluate PM radiative forcing.
Dalrin Ampritta Amaladhasan, Claudia Heyn, Christopher R. Hoyle, Imad El Haddad, Miriam Elser, Simone M. Pieber, Jay G. Slowik, Antonio Amorim, Jonathan Duplissy, Sebastian Ehrhart, Vladimir Makhmutov, Ugo Molteni, Matti Rissanen, Yuri Stozhkov, Robert Wagner, Armin Hansel, Jasper Kirkby, Neil M. Donahue, Rainer Volkamer, Urs Baltensperger, Martin Gysel-Beer, and Andreas Zuend
Atmos. Chem. Phys., 22, 215–244,Short summary
We use a combination of models for gas-phase chemical reactions and equilibrium gas–particle partitioning of isoprene-derived secondary organic aerosols (SOAs) informed by dark ozonolysis experiments conducted in the CLOUD chamber. Our predictions cover high to low relative humidities (RHs) and quantify how SOA mass yields are enhanced at high RH as well as the impact of inorganic seeds of distinct hygroscopicities and acidities on the coupled partitioning of water and semi-volatile organics.
Elyse A. Pennington, Karl M. Seltzer, Benjamin N. Murphy, Momei Qin, John H. Seinfeld, and Havala O. T. Pye
Atmos. Chem. Phys., 21, 18247–18261,Short summary
Volatile chemical products (VCPs) are commonly used consumer and industrial items that contribute to the formation of atmospheric aerosol. We implemented the emissions and chemistry of VCPs in a regional-scale model and compared predictions with measurements made in Los Angeles. Our results reduced model bias and suggest that VCPs may contribute up to half of anthropogenic secondary organic aerosol in Los Angeles and are an important source of human-influenced particular matter in urban areas.
Philippe Thunis, Alain Clappier, Alexander de Meij, Enrico Pisoni, Bertrand Bessagnet, and Leonor Tarrason
Atmos. Chem. Phys., 21, 18195–18212,Short summary
Air pollution's origin in cities is still a point of discussion, and approaches to assess the city's responsibility for its pollution are not harmonized and thus not comparable, resulting in sometimes contradicting interpretations. We show that methodological choices can easily lead to differences of a factor of 2 in terms of responsibility outcome and stress that methodological choices and assumptions most often lead to a systematic and important underestimation of the city's responsibility.
Zhonghua Zheng, Matthew West, Lei Zhao, Po-Lun Ma, Xiaohong Liu, and Nicole Riemer
Atmos. Chem. Phys., 21, 17727–17741,Short summary
Aerosol mixing state is an important emergent property that affects aerosol radiative forcing and aerosol–cloud interactions, but it has not been easy to constrain this property globally. We present a framework for evaluating the error in aerosol mixing state induced by aerosol representation assumptions, which is one of the important contributors to structural uncertainty in aerosol models. Our study provides insights into potential improvements to model process representation for aerosols.
Ksakousti Skyllakou, Pablo Garcia Rivera, Brian Dinkelacker, Eleni Karnezi, Ioannis Kioutsioukis, Carlos Hernandez, Peter J. Adams, and Spyros N. Pandis
Atmos. Chem. Phys., 21, 17115–17132,Short summary
Significant reductions in pollutant emissions took place in the US from 1990 to 2010. The reductions in sulfur dioxide emissions from electric-generating units have dominated the reductions in fine particle mass. The reductions in transportation emissions have led to a 30 % reduction of elemental concentrations and of organic particulate matter by a factor of 3. On the other hand, changes in biomass burning and biogenic secondary organic aerosol have been modest.
Nønne L. Prisle
Atmos. Chem. Phys., 21, 16387–16411,Short summary
A mass-based Gibbs adsorption model is presented to enable predictive Köhler calculations of droplet growth and activation with considerations of surface partitioning, surface tension, and non-ideal water activity for chemically complex and unresolved surface active aerosol mixtures, including actual atmospheric samples. The model is used to calculate cloud condensation nuclei (CCN) activity of aerosol particles comprising strongly surface-active model atmospheric humic-like substances (HULIS).
Ruqian Miao, Qi Chen, Manish Shrivastava, Youfan Chen, Lin Zhang, Jianlin Hu, Yan Zheng, and Keren Liao
Atmos. Chem. Phys., 21, 16183–16201,Short summary
We apply process-based and observation-constrained schemes to simulate organic aerosol in China and conduct comprehensive model–observation comparisons. The results show that anthropogenic semivolatile and intermediate-volatility organic compounds (SVOCs and IVOCs) are the main sources of secondary organic aerosol (SOA) in polluted regions, for which the residential sector is perhaps the predominant contributor. The hydroxyl radical level is also important for SOA modeling in polluted regions.
Yuqiang Zhang, Drew Shindell, Karl Seltzer, Lu Shen, Jean-Francois Lamarque, Qiang Zhang, Bo Zheng, Jia Xing, Zhe Jiang, and Lei Zhang
Atmos. Chem. Phys., 21, 16051–16065,Short summary
In this study, we use a global chemical transport model to simulate the effects on global air quality and human health due to emission changes in China from 2010 to 2017. By performing sensitivity analysis, we found that the air pollution control policies not only decrease the air pollutant concentration but also bring significant co-benefits in air quality to downwind regions. The benefits for the improved air pollution are dominated by PM2.5.
Anthony C. Jones, Adrian Hill, Samuel Remy, N. Luke Abraham, Mohit Dalvi, Catherine Hardacre, Alan J. Hewitt, Ben Johnson, Jane P. Mulcahy, and Steven T. Turnock
Atmos. Chem. Phys., 21, 15901–15927,Short summary
Ammonium nitrate is hard to model because it forms and evaporates rapidly. One approach is to relate its equilibrium concentration to temperature, humidity, and the amount of nitric acid and ammonia gases. Using this approach, we limit the rate at which equilibrium is reached using various condensation rates in a climate model. We show that ammonium nitrate concentrations are highly sensitive to the condensation rate. Our results will help improve the representation of nitrate in climate models.
Shuping Zhang, Golam Sarwar, Jia Xing, Biwu Chu, Chaoyang Xue, Arunachalam Sarav, Dian Ding, Haotian Zheng, Yujing Mu, Fengkui Duan, Tao Ma, and Hong He
Atmos. Chem. Phys., 21, 15809–15826,Short summary
Six heterogeneous HONO chemistry updates in CMAQ significantly improve HONO concentration. HONO production is primarily controlled by the heterogeneous reactions on ground and aerosol surfaces during haze. Additional HONO chemistry updates increase OH and production of secondary aerosols: sulfate, nitrate, and SOA.
Albaladejo, J., Ballesteros, B., Jimenez, E., Martin, P., and Martinez, E.: A PLP-LIF kinetic study of the atmospheric reactivity of a series of C4-C7 saturated and unsaturated aliphatic aldehydes with OH, Atmos. Environ., 36, 3231–3239, 2002.
Albinet, A., Minero, C., and Vione, D.: Photochemical generation of reactive species upon irradiation of rainwater: Negligible photoactivity of dissolved organic matter, Sci. Total Environ., 408, 3367–3373, https://doi.org/10.1016/j.scitotenv.2010.04.011, 2010a.
Albinet, A., Minero, C., and Vione, D.: Phototransformation processes of 2,4-dinitrophenol, relevant to atmospheric water droplets, Chemosphere, 80, 753–758, 2010b.
Amyes, T. L. and Richard, J. P.: Enzymatic catalysis of proton transfer at carbon: Activation of triosephosphate isomerase by phosphite dianion, Biochemistry, 46, 5841–5854, https://doi.org/10.1021/bi700409b, 2007.
Atkinson, R.: A structure-activity relationship for the estimation of rate constants for the gas-phase reactions of OH radicals with organic compounds, Int. J. Chem. Kinet., 19, 799–828, https://doi.org/10.1002/kin.550190903, 1987.
Atkinson, R., Tuazon, E. C., and Aschmann, S. M.: Atmospheric chemistry of 2-pentanone and 2-heptanone, Environ. Sci. Technol., 34, 623–631, https://doi.org/10.1021/es9909374, 2000.
Atkinson, R., Baulch, D. L., Cox, R. A., Crowley, J. N., Hampson, R. F., Hynes, R. G., Jenkin, M. E., Rossi, M. J., and Troe, J.: Evaluated kinetic and photochemical data for atmospheric chemistry: Volume II; gas phase reactions of organic species, Atmos. Chem. Phys., 6, 3625–4055, https://doi.org/10.5194/acp-6-3625-2006, 2006.
Bacher, C., Tyndall, G., and Orlando, J.: The atmospheric chemistry of glycolaldehyde, J. Atmos. Chem., 39, 171–189, https://doi.org/10.1023/a:1010689706869, 2001.
Bayliss, N. S. and McRae, E. G.: Solvent effects in the spectra of acetone, crotonaldehyde, nitromethane and nitrobenzene, J. Phys. Chem., 58, 1006–1011, https://doi.org/10.1021/j150521a018, 1954.
Bayrakçeken, F.: Sensitized phosphorescence studies of p-xylene + biacetyl system, an optical antenna, Spectrochim. Acta A, 66, 1267–1270, https://doi.org/10.1016/j.saa.2006.06.018, 2007.
Bell, R. P. and Gold, V.: The reversible hydration of carbonyl compounds, in: Adv. Phys. Org. Chem., Academic Press, 1–29, 1966.
Berger, R., Fischer, C., and Klessinger, M.: Calculation of the vibronic fine structure in electronic spectra at higher temperatures. 1. Benzene and pyrazine, J. Phys. Chem. A, 102, 7157–7167, https://doi.org/10.1021/jp981597w, 1998.
Betterton, E. A., and Hoffmann, M. R.: Henry's law constants of some environmentally important aldehydes, Environ. Sci. Technol., 22, 1415–1418, https://doi.org/10.1021/es00177a004, 1988.
Bowman, J. H., Barket, D. J., and Shepson, P. B.: Atmospheric chemistry of nonanal, Environ. Sci. Technol., 37, 2218–2225, 2003.
Brown, H. C., McDaniel, D. H., and Hãfliger, O.: Determination of organic structures by physical methods, Dissociation Constants, edited by: Braude, E. A. and Nachod, F. C., v. 1, Academic Press, 1955.
Bunce, N. J., Lamarre, J., and Vaish, S. P.: Photorearrangement of azoxybenzene to 2-hydroxyazobenzene: A convenient chemical actinometer, Photochem. Photobiol., 39, 531–533, https://doi.org/10.1111/j.1751-1097.1984.tb03888.x, 1984.
Buschmann, H.-J., Füldner, H.-H., and Knoche, W.: The reversible hydration of carbonyl compounds in aqueous solution. Part i, the keto/gem-diol equilibrium, Berichte der Bunsengesellschaft für physikalische Chemie, 84, 41–44, https://doi.org/10.1002/bbpc.19800840109, 1980.
Buttery, R. G., Bomben, J. L., Guadagni, D. G., and Ling, L. C.: Volatilities of organic flavor compounds in foods, J. Agric. Food. Chem., 19, 1045–1048, https://doi.org/10.1021/jf60178a004, 1971.
Buxton, G. V., Greenstock, C. L., Helman, W. P., and Ross, A. B.: Critical review of rate constants for reactions of hydrated electrons, hydrogen atoms and hydroxyl radicals in aqueous solution, J. Phys. Chem. Ref. Data, 17, 513–886, 1988.
Buxton, G. V., Malone, N. T., and Salmon, G. A.: Oxidation of glyoxal initiated by OH in oxygenated aqueous solution, J. Chem. Soc., Faraday Trans., 93, 2889–2891, 1997.
Calvert, J. G. and Pitts, J. N.: Photochemistry, Wiley, New York, NY, 625–626, 1966.
Cederstav, A. K. and Novak, B. M.: Investigations into the chemistry of thermodynamically unstable species. The direct polymerization of vinyl alcohol, the enolic tautomer of acetaldehyde, J. Am. Chem. Soc., 116, 4073–4074, https://doi.org/10.1021/ja00088a051, 1994.
Chen, J., Peijnenburg, W. J. G. M., Quan, X., and Yang, F.: Quantitative structure property relationships for direct photolysis quantum yields of selected polycyclic aromatic hydrocarbons, Sci. Total Environ., 246, 11–20, 2000.
Dagaut, P., Wallington, T. J., Liu, R., and Kurylo, M. J.: A kinetics investigation of the gas-phase reactions of OH radicals with cyclic ketones and diones: Mechanistic insights, J. Phys. Chem., 92, 4375–4377, 1988.
Dawson, R. M. C., Elliott, D. C., and Elliott, W. H.: Data for biochemical research, Oxford University Press on Demand, 1989.
Dearden, J. C. and Schüürmann, G.: Quantitative structure-property relationships for predicting Henry's law constant from molecular structure, Environ. Toxicol. Chem., 22, 1755–1770, https://doi.org/10.1897/01-605, 2003.
Dierksen, M. and Grimme, S.: Density functional calculations of the vibronic structure of electronic absorption spectra, J. Chem. Phys., 120, 3544–3554, 2004.
Doussin, J. F. and Monod, A.: Structure-activity relationship for the estimation of OH-oxidation rate constants of carbonyl compounds in the aqueous phase, Atmos. Chem. Phys. Discuss., 13, 15949–15991, https://doi.org/10.5194/acpd-13-15949-2013, 2013.
Encinas, M. V., Rufs, A. M., and Lissi, E. A.: Photochemistry of hydroxyalkanones in solution, J. Chem. Soc., Perkin Trans. 2, 457–460, 1985.
Epstein, S. A. and Nizkorodov, S. A.: A comparison of the chemical sinks of atmospheric organics in the gas and aqueous phase, Atmos. Chem. Phys., 12, 8205–8222, https://doi.org/10.5194/acp-12-8205-2012, 2012.
Epstein, S. A., Shemesh, D., Tran, V. T., Nizkorodov, S. A., and Gerber, R. B.: Absorption spectra and photolysis of methyl peroxide in liquid and frozen water, J. Phys. Chem. A, 24, 6068–6077, 2012.
Ervens, B. and Volkamer, R.: Glyoxal processing by aerosol multiphase chemistry: Towards a kinetic modeling framework of secondary organic aerosol formation in aqueous particles, Atmos. Chem. Phys., 10, 8219–8244, https://doi.org/10.5194/acp-10-8219-2010, 2010.
Ervens, B., George, C., Williams, J. E., Buxton, G. V., Salmon, G. A., Bydder, M., Wilkinson, F., Dentener, F., Mirabel, P., Wolke, R., and Herrmann, H.: Capram 2.4 (modac mechanism): An extended and condensed tropospheric aqueous phase mechanism and its application, J. Geophys. Res., 108, 4426, https://doi.org/10.1029/2002jd002202, 2003a.
Ervens, B., Gligorovski, S., and Herrmann, H.: Temperature-dependent rate constants for hydroxyl radical reactions with organic compounds in aqueous solutions, Phys. Chem. Chem. Phys., 5, 1811–1824, 2003b.
Ervens, B., Turpin, B. J., and Weber, R. J.: Secondary organic aerosol formation in cloud droplets and aqueous particles (aqSOA): A review of laboratory, field and model studies, Atmos. Chem. Phys., 11, 11069–11102, https://doi.org/10.5194/acp-11-11069-2011, 2011.
Esposito, A., Lukas, A., Meany, J. E., and Pocker, Y.: The reversible enolization and hydration of pyruvate: Possible roles of keto, enol, and hydrated pyruvate in lactate dehydrogenase catalysis, Can. J. Chem., 77, 1108–1117, https://doi.org/10.1139/v99-071, 1999.
Facchini, M. C., Fuzzi, S., Zappoli, S., Andracchio, A., Gelencsér, A., Kiss, G., Krivácsy, Z., Mészáros, E., Hansson, H.-C., Alsberg, T., and Zebühr, Y.: Partitioning of the organic aerosol component between fog droplets and interstitial air, J. Geophys. Res., 104, 26821–26832, https://doi.org/10.1029/1999jd900349, 1999.
Fang, W., Gong, L., Zhang, Q., Cao, M., Li, Y., and Sheng, L.: Measurements of secondary organic aerosol formed from OH-initiated photo-oxidation of isoprene using online photoionization aerosol mass spectrometry, Environ. Sci. Tech., 46, 3898–3904, https://doi.org/10.1021/es204669d, 2012.
Finlayson-Pitts, B. J. and Pitts, J. N.: Chemistry of the upper and lower atmosphere, Academic Press, San Diego, CA, USA, 93–128, 2000.
Fischer, M. and Warneck, P.: The dissociation constant of pyruvic acid: Determination by spectrophotometric measurements, Berichte der Bunsengesellschaft für physikalische Chemie, 95, 523–527, https://doi.org/10.1002/bbpc.19910950414, 1991.
Frelek, J., Kowalska, P., Masnyk, M., Kazimierski, A., Korda, A., Wo\'znica, M., Chmielewski, M., and Furche, F.: Circular dichroism and conformational dynamics of cephams and their carba and oxa analogues, Chem.-Eur. J., 13, 6732–6744, https://doi.org/10.1002/chem.200700127, 2007.
Frenkel, D. and Smit, B.: Understanding molecular simulation: From algorithms to applications, Elsevier Science, 153–158, 2001.
Furche, F. and Rappoport, D.: Computational photochemistry, Computational and theoretical chemistry, edited by: Olivucci, M., Elsevier, Amsterdam, 93–128, 2005.
Garcia-Jiminez, F., Zuniga, O. C., Garcia, Y. C., Cardenas, J., and Cuevas, G.: Experimental and theoretical study of the products from the spontaneous dimerization of dl- and d-glyceraldehyde, J. Brazil. Chem. Soc., 16, 467–476, 2005.
Gelencser, A. and Varga, Z.: Evaluation of the atmospheric significance of multiphase reactions in atmospheric secondary organic aerosol formation, Atmos. Chem. Phys., 5, 2823–2831, https://doi.org/10.5194/acp-5-2823-2005, 2005.
Glushonok, G. K., Petryaev, E. P., Turetskaya, E. A., and Shadyro, O. I.: Equilibrium between the molecular forms of glycolaldehyde and of DL-glyceraldehyde in aqueous solutions, Zh. Fiz. Khim., 60, 2960–2970, 1986.
Glushonok, G. K., Glushonok, T. G., Maslovskaya, L. A., and Shadyro, O. I.: A 1h and 13c nmr and uv study of the state of hydroxyacetone in aqueous solutions, Russ. J. Gen. Chem., 73, 1027–1031, https://doi.org/10.1023/b:rugc.0000007604.91106.60, 2003.
Gubina, T. I., Pankratov, A. N., Labunskaya, V. I., and Rogacheva, S. M.: Self-oscillating reaction in the furan series, Chem. Heterocycl. Compd., 40, 1396–1401, https://doi.org/10.1007/s10593-005-0051-5, 2004.
Guthrie, J. P.: Hydration of thioesters. Evaluation of the free-energy changes for the addition of water to some thioesters, rate-equilibrium correlations over very wide ranges in equilibrium constants, and a new mechanistic criterion, J. Am. Chem. Soc., 100, 5892–5904, https://doi.org/10.1021/ja00486a048, 1978.
Guzmán, M. I., Colussi, A. J., and Hoffmann, M. R.: Photoinduced oligomerization of aqueous pyruvic acid, J. Phys. Chem. A, 110, 3619–3626, https://doi.org/10.1021/jp056097z, 2006.
Guzmán, M. I., Hoffmann, M. R., and Colussi, A. J.: Photolysis of pyruvic acid in ice: Possible relevance to co and CO2 ice core record anomalies, J. Geophys. Res., 112, D10123, https://doi.org/10.1029/2006jd007886, 2007.
Hammond, G. S., Borduin, W. G., and Guter, G. A.: Chelates of beta-diketones. I. Enolization, ionization and spectra, J. Am. Chem. Soc., 81, 4682–4686, https://doi.org/10.1021/ja01526a058, 1959.
Hilal, S. H., Bornander, L. L., and Carreira, L. A.: Hydration equilibrium constants of aldehydes, ketones and quinazolines, QSAR Com. Sci., 24, 631–638, https://doi.org/10.1002/qsar.200430913, 2005.
Hine, J. and Mookerjee, P. K.: Structural effects on rates and equilibriums. Xix. Intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions, J. Org. Chem., 40, 292–298, https://doi.org/10.1021/jo00891a006, 1975.
Hobbs, P. V.: Aerosol-cloud-climate interactions, Academic Press, San Diego, CA, 98–105, 1993.
Hoover, W. G.: Canonical dynamics: Equilibrium phase-space distributions, Phys. Rev. A: At. Mol. Opt. Phys., 31, 1695–1697, 1985.
Horowitz, A., Meller, R., and Moortgat, G. K.: The uv-vis absorption cross sections of the alpha-dicarbonyl compounds: Pyruvic acid, biacetyl and glyoxal, J. Photochem. Photobiol., A, 146, 19–27, https://doi.org/10.1016/S1010-6030(01)00601-3, 2001.
Hummel, J. R. and Reck, R. A.: A global surface albedo model, J. Appl. Meteorol., 18, 239–253, 1979.
Ip, H. S. S., Huang, X. H. H., and Yu, J. Z.: Effective Henry's law constants of glyoxal, glyoxylic acid, and glycolic acid, Geophys. Res. Lett., 36, L01802, https://doi.org/10.1029/2008gl036212, 2009.
IUPAC, Data, C. O. E., Serjeant, E. P., and Dempsey, B.: Ionisation constants of organic acids in aqueous solution, Pergamon Press, 1979.
Jaoui, M., Corse, E., Kleindienst, T. E., Offenberg, J. H., Lewandowski, M., and Edney, E. O.: Analysis of secondary organic aerosol compounds from the photooxidation of d-limonene in the presence of NOx and their detection in ambient PM2.5, Environ. Sci. Tech., 40, 3819–3828, https://doi.org/10.1021/es052566z, 2006.
Jürgens, M., Jacob, F., Ekici, P., Friess, A., and Parlar, H.: Determination of direct photolysis rate constants and OH radical reactivity of representative odour compounds in brewery broth using a continuous flow-stirred photoreactor, Atmos. Environ., 41, 4571–4584, https://doi.org/10.1016/j.atmosenv.2007.03.053, 2007.
Karickoff, S. W., Carreira, L. A., and Hilal, S. H.: SPARC performs automated reasoning in chemistry, v4.6, 2011.
Klamt, A. and Schurmann, G.: Cosmo: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient, J. Chem. Soc., Perkin Trans., 2, 799–805, 1993.
Kwok, E. S. C. and Atkinson, R.: Estimation of hydroxyl radical reaction rate constants for gas-phase organic compounds using a structure-reactivity relationship: An update, Atmos. Environ., 29, 1685–1695, 1995.
Larsen, M. C. and Vaida, V.: Near infrared photochemistry of pyruvic acid in aqueous solution, J. Phys. Chem. A, 116, 5840–5846, https://doi.org/10.1021/jp2087972, 2012.
Leermakers, P. A. and Vesley, G. F.: The photochemistry of alpha-keto acids and alpha-keto esters. I. Photolysis of pyruvic acid and benzoylformic acid, J. Am. Chem. Soc., 85, 3776–3779, https://doi.org/10.1021/ja00906a013, 1963.
Li, S.-M., Macdonald, A. M., Leithead, A., Leaitch, W. R., Gong, W., Anlauf, K. G., Toom-Sauntry, D., Hayden, K., Bottenheim, J., and Wang, D.: Investigation of carbonyls in cloudwater during ICARTT, J. Geophys. Res.-Atmos., 113, D17206, https://doi.org/10.1029/2007JD009364, 2008.
Lim, Y. B., Tan, Y., Perri, M. J., Seitzinger, S. P., and Turpin, B. J.: Aqueous chemistry and its role in secondary organic aerosol (SOA) formation, Atmos. Chem. Phys., 10, 10521–10539, https://doi.org/10.5194/acp-10-10521-2010, 2010.
Mackinney, G. and Temmer, O.: The deterioration of dried fruit. Iv. Spectrophotometric and polarographic studies, J. Am. Chem. Soc., 70, 3586–3590, https://doi.org/10.1021/ja01191a013, 1948.
Malik, M. and Joens, J. A.: Temperature dependent near-UV molar absorptivities of glyoxal and gluteraldehyde in aqueous solution, Spectrochim. Acta, Part A, 56, 2653–2658, 2000.
Martinez, A. M., Cushmac, G. E., and Rocek, J.: Chromic acid oxidation of cyclopropanols, J. Am. Chem. Soc., 97, 6502–6510, https://doi.org/10.1021/ja00855a036, 1975.
Mayer, B. and Madronich, S.: Actinic flux and photolysis in water droplets: Mie calculations and geometrical optics limit, Atmos. Chem. Phys., 4, 2241–2250, https://doi.org/10.5194/acp-4-2241-2004, 2004.
Meylan, W. M. and Howard, P. H.: Bond contribution method for estimating Henry's law constants, Environ. Toxicol. Chem., 10, 1283–1293, https://doi.org/10.1002/etc.5620101007, 1991.
Monod, A. and Doussin, J. F.: Structure-activity relationship for the estimation of OH-oxidation rate constants of aliphatic organic compounds in the aqueous phase: Alkanes, alcohols, organic acids and bases, Atmos. Environ., 42, 7611–7622, 2008.
Monod, A., Poulain, L., Grubert, S., Voisin, D., and Wortham, H.: Kinetics of OH-initiated oxidation of oxygenated organic compounds in the aqueous phase: New rate constants, structure activity relationships and atmospheric implications, Atmos. Environ., 39, 7667–7688, 2005.
Nissenson, P., Knox, C. J. H., Finlayson-Pitts, B. J., Phillips, L. F., and Dabdub, D.: Enhanced photolysis in aerosols: Evidence for important surface effects, Phys. Chem. Chem. Phys., 8, 4700–4710, https://doi.org/10.1039/B609219E, 2006.
Nissenson, P., Dabdub, D., Das, R., Maurino, V., Minero, C., and Vione, D.: Evidence of the water-cage effect on the photolysis of NO3- and FeOH2+. Implications of this effect and of H2O2 surface accumulation on photochemistry at the air–water interface of atmospheric droplets, Atmos. Environ., 44, 4859–4866, https://doi.org/10.1016/j.atmosenv.2010.08.035, 2010.
Nosé, S.: A molecular dynamics method for simulations in the canonical ensemble, Mol. Phys., 52, 255–268, https://doi.org/10.1080/00268978400101201, 1984.
Pavia, D. L.: Introduction to spectroscopy, Brooks/Cole, Belmont, CA, 390–411, 2009.
Perdew, J. P., Ernzerhof, M., and Burke, K.: Rationale for mixing exact exchange with density functional approximations, J. Chem. Phys., 105, 9982–9985, 1996a.
Perdew, J. P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865–3868, 1996b.
Pocker, Y., Meany, J. E., Nist, B. J., and Zadorojny, C.: Reversible hydration of pyruvic acid. I. Equilibrium studies, J. Phys. Chem., 73, 2879–2882, https://doi.org/10.1021/j100843a015, 1969.
Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., and Aumont, B.: Structure-activity relationships to estimate the effective Henry's law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, https://doi.org/10.5194/acp-10-7643-2010, 2010.
Renard, P., Siekmann, F., Gandolfo, A., Socorro, J., Salque, G., Ravier, S., Quivet, E., Clément, J.-L., Traikia, M., Delort, A.-M., Voisin, D., Vuitton, V., Thissen, R., and Monod, A.: Radical mechanisms of methyl vinyl ketone oligomerization through aqueous phase OH-oxidation: on the paradoxical role of dissolved molecular oxygen, Atmos. Chem. Phys., 13, 6473–6491, https://doi.org/10.5194/acp-13-6473-2013, 2013.
Renzetti, N. A. and Doyle, D. J.: The chemical nature of the particulate in irradiated automobile exhaust, J. Air Pollut. Control Assoc., 8, 293–296, 1959.
Rice, F. O.: The effect of solvent on the ultra violet absorption spectrum of a pure substance, J. Am. Chem. Soc., 42, 727–735, https://doi.org/10.1021/ja01449a009, 1920.
Rogers, J. D.: Rate constant measurements for the reaction of the hydroxyl radical with cyclohexene, cyclopentene, and glutaraldehyde, Environ. Sci. Technol., 23, 177–181, 1989.
Röhrig, U. F., Frank, I., Hutter, J., Laio, A., VandeVondele, J., and Rothlisberger, U.: QM/MM car-parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water, Chem. Phys. Chem., 4, 1177–1182, https://doi.org/10.1002/cphc.200300650, 2003.
Sander, R.: Compilation of Henry's law constants for inorganic and organic species of potential importance in environmental chemistry (version 3), http://www.henrys-law.org, (last access: 1 June 2013), 1999.
Sander, S. P., Abbatt, J., Barker, J. R., Burkholder, J. B., Friedl, R. R., Golden, D. M., Huie, R. E., Kolb, C. E., Kurylo, M. J., Moortgat, G. K., Orkin, V. L., and Wine, P. H.: Chemical kinetics and photochemical data for use in atmospheric studies: Evaluation number 17. JPL Publication 10-6, Jet Propulsion Laboratory, Pasadena, http://jpldataeval.jpl.nasa.gov 5 June 2013, 2011.
Saxena, P. and Hildemann, L. M.: Water-soluble organics in atmospheric particles: A critical review of the literature and application of thermodynamics to identify candidate compounds, J. Atmos. Chem., 24, 57–109, 1996.
Schaefer, T., Schindelka, J., Hoffmann, D., and Herrmann, H.: Laboratory kinetic and mechanistic studies on the OH-initiated oxidation of acetone in aqueous solution, J. Phys. Chem. A, 116, 6317–6326, https://doi.org/10.1021/jp2120753, 2012.
Schafer, A., Horn, H., and Ahlrichs, R.: Fully optimized contracted gaussian basis sets for atoms Li to Kr, J. Chem. Phys., 97, 2571–2577, 1992.
Schutze, M. and Herrmann, H.: Uptake of acetone, 2-butanone, 2,3-butanedione and 2-oxopropanal on a water surface, Phys. Chem. Chem. Phys., 6, 965–971, 2004.
Seinfeld, J. and Pandis, S.: Atmospheric chemistry and physics, John Wiley and Sons, Inc., New York, 1998.
Sham, Y. Y. and Joens, J. A.: Temperature dependent near uv molar absorptivities of several small aldehydes in aqueous solution, Spectrochim. Acta A, 51, 247–251, 1995.
Staffelbach, T. A., Orlando, J. J., Tyndall, G. S., and Calvert, J. G.: The uv-visible absorption spectrum and photolysis quantum yields of methylglyoxal, J. Geophys. Res. Atmos., 100, 14189–14198, https://doi.org/10.1029/95JD00541, 1995.
Staudinger, J. and Roberts, P. V.: A critical review of Henry's law constants for environmental applications, Crit. Rev. Environ. Sci. Technol., 26, 205–297, https://doi.org/10.1080/10643389609388492, 1996.
Steenken, S., Jaenicke-Zauner, W., and Schulte-Frohlinde, D.: Photofragmentation of hydroxyacetone, 1.3-dihydroxyacetone, and 1.3-dicarboxyacetone in aqueous solution. An EPR study, Photochem. Photobiol., 21, 21–26, https://doi.org/10.1111/j.1751-1097.1975.tb06624.x, 1975.
Sulpizi, M., Carloni, P., Hutter, J., and Rothlisberger, U.: A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution, Phys. Chem. Chem. Phys., 5, 4798–4805, https://doi.org/10.1039/B305846H, 2003.
Tan, Y., Lim, Y. B., Altieri, K. E., Seitzinger, S. P., and Turpin, B. J.: Mechanisms leading to oligomers and SOA through aqueous photooxidation: Insights from OH radical oxidation of acetic acid and methylglyoxal, Atmos. Chem. Phys., 12, 801–813, https://doi.org/10.5194/acp-12-801-2012, 2012.
Tapavicza, E., Meyer, A. M., and Furche, F.: Unravelling the details of vitamin d photosynthesis by non-adiabatic molecular dynamics simulations, Phys. Chem. Chem. Phys., 13, 20986–20998, https://doi.org/10.1039/C1CP21292C, 2011.
Tapavicza, E., Vincent, J. C., Bellchambers, G. D., and Furche, F.: Ab initio non-adiabatic molecular dynamics Phys. Chem. Chem. Phys., https://doi.org/10.1039/C3CP51514A, 2013.
Treutler, O. and Ahlrichs, R.: Efficient molecular numerical integration schemes, J. Chem. Phys., 102, 346–354, 1995.
Turýan, Y. I.: Kinetics and equilibrium of the dehydration-hydration and recombination dissociation reactions of glyoxylic acid investigated by electrochemical methods, Croat. Chem. Acta,, 71, 727–743, 1998.
van Pinxteren, D., Plewka, A., Hofmann, D., Müller, K., Kramberger, H., Svrcina, B., Bächmann, K., Jaeschke, W., Mertes, S., Collett Jr, J. L., and Herrmann, H.: Schmücke hill cap cloud and valley stations aerosol characterisation during FEBUKO (ii): Organic compounds, Atmos. Environ., 39, 4305–4320, https://doi.org/10.1016/j.atmosenv.2005.02.014, 2005.
Vione, D., Maurino, V., Minero, C., Pelizzetti, E., Harrison, M. A. J., Olariu, R.-I., and Arsene, C.: Photochemical reactions in the tropospheric aqueous phase and on particulate matter, Chem. Soc. Rev., 35, 441–453, https://doi.org/10.1039/b510796m, 2006.
Wallington, T. J., and Kurylo, M. J.: Flash photolysis resonance fluorescence investigation of the gas-phase reactions of OH radicals with a series of aliphatic ketones over the temperature range 240–440 k, J. Phys. Chem., 91, 1987.
Weigend, F. and Häser, M.: RI-MP2: First derivatives and global consistency, Theor. Chem. Acc., 97, 331–340, https://doi.org/10.1007/s002140050269, 1997.
Winkelman, J. G. M., Voorwinde, O. K., Ottens, M., Beenackers, A. A. C. M., and Janssen, L. P. B. M.: Kinetics and chemical equilibrium of the hydration of formaldehyde, Chem. Eng. Sci., 57, 4067–4076, 2002.
Xu, H., Wentworth, P. J., Howell, N. W., and Joens, J. A.: Temperature dependent near-uv molar absorptivities of aliphatic aldehydes and ketones in aqueous solution, Spectrochim. Acta A, 49, 1171–1178, 1993.
Zhou, S. M., Barnes, I., Zhu, T., Bejan, I., Albu, M., and Benter, T.: Atmospheric chemistry of acetylacetone, Environ. Sci. Technol., 42, 7905–7910, 2008.
Zhou, X. and Mopper, K.: Apparent partition coefficients of 15 carbonyl compounds between air and seawater and between air and freshwater; implications for air-sea exchange, Environ. Sci. Tech., 24, 1864–1869, https://doi.org/10.1021/es00082a013, 1990.