{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,22]],"date-time":"2026-01-22T01:02:50Z","timestamp":1769043770537,"version":"3.49.0"},"reference-count":37,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2017,2,15]],"date-time":"2017-02-15T00:00:00Z","timestamp":1487116800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2017,2,15]],"date-time":"2017-02-15T00:00:00Z","timestamp":1487116800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Free radicals in atmosphere have played an important role in the atmospheric chemistry. The chloro-Criegee free radicals are produced easily in the decomposition of primary ozonide (POZ) of the trichloroethylene, and can react with O<jats:sub>2<\/jats:sub>, NO, NO<jats:sub>2,<\/jats:sub> SO<jats:sub>2<\/jats:sub> and H<jats:sub>2<\/jats:sub>O subsequently. Then the inorganic salts, polar organic nitrogen and organic sulfur compounds, oxygen-containing heterocyclic intermediates and polyhydroxy compounds can be obtained. The heterogeneous nucleation of oxidation intermediates in the formation of fine particles is investigated using molecular dynamics simulation. The detailed nucleation processes are reported. According to molecular dynamics simulation, the nucleation with a diameter of 2\u2009nm is formed in the Organic Compounds-(NH<jats:sub>4<\/jats:sub>)<jats:sub>2<\/jats:sub>SO<jats:sub>4<\/jats:sub>-H<jats:sub>2<\/jats:sub>O system. The spontaneous nucleation is an important process in the formation of fine particles in atmosphere. The model study gives a good example from volatile organic compounds to new fine particles.<\/jats:p>","DOI":"10.1038\/srep42600","type":"journal-article","created":{"date-parts":[[2017,2,15]],"date-time":"2017-02-15T10:22:24Z","timestamp":1487154144000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Heterogeneous Nucleation of Trichloroethylene Ozonation Products in the Formation of New Fine Particles"],"prefix":"10.1038","volume":"7","author":[{"given":"Ning","family":"Wang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaomin","family":"Sun","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jianmin","family":"Chen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiang","family":"Li","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2017,2,15]]},"reference":[{"key":"BFsrep42600_CR1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0065-3276(07)00201-8","volume":"55","author":"MS Johnson","year":"2008","unstructured":"Johnson, M. S. & Goodsite, M. E. Applications of theoretical methods to atmospheric science. Advances in Quantum Chemistry 55, 1\u20134 (2008).","journal-title":"Advances in Quantum Chemistry"},{"key":"BFsrep42600_CR2","doi-asserted-by":"publisher","first-page":"5155","DOI":"10.5194\/acp-9-5155-2009","volume":"9","author":"M Hallquist","year":"2009","unstructured":"Hallquist, M. et al. The formation, properties and impact of secondary organic aerosol: current and emerging issues. Atmospheric Chemistry and Physics 9, 5155\u20135236 (2009).","journal-title":"Atmospheric Chemistry and Physics"},{"key":"BFsrep42600_CR3","doi-asserted-by":"publisher","first-page":"1887","DOI":"10.1021\/jp500258h","volume":"118","author":"M Kumar","year":"2014","unstructured":"Kumar, M., Busch, D. H., Subramaniam, B. & Thompson, W. H. Criegee intermediate reaction with CO: mechanism, barriers, conformer-dependence, and implications for ozonolysis chemistry. J Phys Chem A 118, 1887\u201394 (2014).","journal-title":"J Phys Chem A"},{"key":"BFsrep42600_CR4","doi-asserted-by":"publisher","first-page":"745","DOI":"10.1002\/anie.197507451","volume":"14","author":"R Criegee","year":"1975","unstructured":"Criegee, R. Mechanism of ozonolysis. Angewandte Chemie International Edition in English 14, 745\u2013752 (1975).","journal-title":"Angewandte Chemie International Edition in English"},{"key":"BFsrep42600_CR5","doi-asserted-by":"publisher","first-page":"2580","DOI":"10.1021\/es950943+","volume":"30","author":"JR Odum","year":"1996","unstructured":"Odum, J. R. et al. Gas\/particle partitioning and secondary organic aerosol yields. Environmental Science & Technology 30, 2580\u20132585 (1996).","journal-title":"Environmental Science & Technology"},{"key":"BFsrep42600_CR6","doi-asserted-by":"publisher","first-page":"459","DOI":"10.1016\/S1352-2310(98)00222-2","volume":"33","author":"M Jang","year":"1999","unstructured":"Jang, M. & Kamens, R. M. Newly characterized products and composition of secondary aerosols from the reaction of \u03b1-pinene with ozone. Atmospheric Environment 33, 459\u2013474 (1999).","journal-title":"Atmospheric Environment"},{"key":"BFsrep42600_CR7","doi-asserted-by":"publisher","first-page":"4757","DOI":"10.1016\/j.atmosenv.2003.08.016","volume":"37","author":"B Koo","year":"2003","unstructured":"Koo, B., Ansari, A. S. & Pandis, S. N. Integrated approaches to modeling the organic and inorganic atmospheric aerosol components. Atmospheric Environment 37, 4757\u20134768 (2003).","journal-title":"Atmospheric Environment"},{"key":"BFsrep42600_CR8","doi-asserted-by":"crossref","unstructured":"Volkamer, R. et al. Secondary organic aerosol formation from anthropogenic air pollution: Rapid and higher than expected. Geophysical Research Letters 33 (2006).","DOI":"10.1029\/2006GL026899"},{"key":"BFsrep42600_CR9","doi-asserted-by":"publisher","first-page":"321","DOI":"10.1146\/annurev.physchem.58.032806.104432","volume":"58","author":"Y Rudich","year":"2007","unstructured":"Rudich, Y., Donahue, N. M. & Mentel, T. F. Aging of organic aerosol: Bridging the gap between laboratory and field studies. Annu. Rev. Phys. Chem. 58, 321\u2013352 (2007).","journal-title":"Annu. Rev. Phys. Chem."},{"key":"BFsrep42600_CR10","doi-asserted-by":"publisher","first-page":"5681","DOI":"10.5194\/acp-9-5681-2009","volume":"9","author":"K Dzepina","year":"2009","unstructured":"Dzepina, K. et al. Evaluation of recently-proposed secondary organic aerosol models for a case study in Mexico City. Atmospheric Chemistry and Physics 9, 5681\u20135709 (2009).","journal-title":"Atmospheric Chemistry and Physics"},{"key":"BFsrep42600_CR11","doi-asserted-by":"publisher","first-page":"11164","DOI":"10.1021\/jacs.6b04338","volume":"138","author":"C Zhu","year":"2016","unstructured":"Zhu, C. et al. New Mechanistic Pathways for Criegee\u2013Water Chemistry at the Air\/Water Interface. Journal of the American Chemical Society 138, 11164\u201311169 (2016).","journal-title":"Journal of the American Chemical Society"},{"key":"BFsrep42600_CR12","doi-asserted-by":"publisher","first-page":"13630","DOI":"10.1073\/pnas.1616540113","volume":"113","author":"G Wang","year":"2016","unstructured":"Wang, G. et al. Persistent sulfate formation from London Fog to Chinese haze. Proceedings of the National Academy of Sciences 113, 13630\u201313635 (2016).","journal-title":"Proceedings of the National Academy of Sciences"},{"key":"BFsrep42600_CR13","doi-asserted-by":"publisher","first-page":"1816","DOI":"10.1021\/jacs.5b13048","volume":"138","author":"L Li","year":"2016","unstructured":"Li, L. et al. Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton-Transfer Mechanism on the Surface of Water. Journal of the American Chemical Society 138, 1816\u20131819 (2016).","journal-title":"Journal of the American Chemical Society"},{"key":"BFsrep42600_CR14","doi-asserted-by":"publisher","first-page":"2106","DOI":"10.1126\/science.298.5601.2106b","volume":"298","author":"R Stone","year":"2002","unstructured":"Stone, R. Counting the cost of London\u2019s killer smog. Science 298, 2106\u20132107 (2002).","journal-title":"Science"},{"key":"BFsrep42600_CR15","doi-asserted-by":"publisher","first-page":"7015","DOI":"10.1016\/j.atmosenv.2011.09.039","volume":"45","author":"DD Parrish","year":"2011","unstructured":"Parrish, D. D., Singh, H. B., Molina, L. & Madronich, S. Air quality progress in North American megacities: A review. Atmospheric Environment 45, 7015\u20137025 (2011).","journal-title":"Atmospheric Environment"},{"key":"BFsrep42600_CR16","doi-asserted-by":"crossref","first-page":"5893","DOI":"10.1002\/jgrd.50472","volume":"118","author":"IB Pollack","year":"2013","unstructured":"Pollack, I. B. et al. Trends in ozone, its precursors, and related secondary oxidation products in Los Angeles, California: A synthesis of measurements from 1960 to 2010. Journal of Geophysical Research: Atmospheres 118, 5893\u20135911 (2013).","journal-title":"Journal of Geophysical Research: Atmospheres"},{"key":"BFsrep42600_CR17","unstructured":"Parrish, D. D. & De Gouw, J. Synthesis of Policy Relevant Findings from the CalNex 2010 Field Study. https:\/\/www.esrl.noaa.gov\/csd\/projects\/calnex\/synthesisreport.pdf (2014)."},{"key":"BFsrep42600_CR18","doi-asserted-by":"crossref","first-page":"4380","DOI":"10.1002\/2014JD021641","volume":"119","author":"Y Sun","year":"2014","unstructured":"Sun, Y. et al. Investigation of the sources and evolution processes of severe haze pollution in Beijing in January 2013. Journal of Geophysical Research: Atmospheres 119, 4380\u20134398 (2014).","journal-title":"Journal of Geophysical Research: Atmospheres"},{"key":"BFsrep42600_CR19","doi-asserted-by":"publisher","first-page":"14","DOI":"10.1007\/s11430-013-4773-4","volume":"57","author":"Y Wang","year":"2014","unstructured":"Wang, Y. et al. Mechanism for the formation of the January 2013 heavy haze pollution episode over central and eastern China. Science China Earth Sciences 57, 14\u201325 (2014).","journal-title":"Science China Earth Sciences"},{"key":"BFsrep42600_CR20","doi-asserted-by":"publisher","first-page":"17373","DOI":"10.1073\/pnas.1419604111","volume":"111","author":"S Guo","year":"2014","unstructured":"Guo, S. et al. Elucidating severe urban haze formation in China. Proc Natl Acad Sci USA 111, 17373\u20138 (2014).","journal-title":"Proc Natl Acad Sci USA"},{"key":"BFsrep42600_CR21","doi-asserted-by":"publisher","first-page":"1957","DOI":"10.1021\/cr2001756","volume":"112","author":"R Zhang","year":"2012","unstructured":"Zhang, R., Khalizov, A., Wang, L., Hu, M. & Xu, W. Nucleation and growth of nanoparticles in the atmosphere. Chem Rev 112, 1957\u20132011 (2012).","journal-title":"Chem Rev"},{"key":"BFsrep42600_CR22","doi-asserted-by":"publisher","first-page":"3803","DOI":"10.1021\/acs.chemrev.5b00067","volume":"115","author":"R Zhang","year":"2015","unstructured":"Zhang, R. et al. Formation of urban fine particulate matter. Chem Rev 115, 3803\u201355 (2015).","journal-title":"Chem Rev"},{"key":"BFsrep42600_CR23","unstructured":"Seinfeld, J. H. & Pandis, S. N. Atmospheric chemistry and physics: from air pollution to climate change (John Wiley & Sons, 2016)."},{"key":"BFsrep42600_CR24","doi-asserted-by":"publisher","first-page":"7053","DOI":"10.5194\/acp-13-7053-2013","volume":"13","author":"R Zhang","year":"2013","unstructured":"Zhang, R. et al. Chemical characterization and source apportionment of PM2.5 in Beijing: seasonal perspective. Atmospheric Chemistry and Physics 13, 7053\u20137074 (2013).","journal-title":"Atmospheric Chemistry and Physics"},{"key":"BFsrep42600_CR25","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1016\/j.envint.2014.06.013","volume":"71","author":"B Huang","year":"2014","unstructured":"Huang, B., Lei, C., Wei, C. & Zeng, G. Chlorinated volatile organic compounds (Cl-VOCs) in environment - sources, potential human health impacts, and current remediation technologies. Environ Int 71, 118\u201338 (2014).","journal-title":"Environ Int"},{"key":"BFsrep42600_CR26","doi-asserted-by":"publisher","first-page":"1053","DOI":"10.5194\/acp-5-1053-2005","volume":"5","author":"M Kanakidou","year":"2005","unstructured":"Kanakidou, M. et al. Organic aerosol and global climate modelling: a review. Atmospheric Chemistry and Physics 5, 1053\u20131123 (2005).","journal-title":"Atmospheric Chemistry and Physics"},{"key":"BFsrep42600_CR27","doi-asserted-by":"publisher","first-page":"1596","DOI":"10.1126\/science.1257158","volume":"345","author":"F Liu","year":"2014","unstructured":"Liu, F., Beames, J. M., Petit, A. S., McCoy, A. B. & Lester, M. I. Infrared-driven unimolecular reaction of CH3CHOO Criegee intermediates to OH radical products. Science 345, 1596\u20131598 (2014).","journal-title":"Science"},{"key":"BFsrep42600_CR28","doi-asserted-by":"publisher","first-page":"177","DOI":"10.1126\/science.1234689","volume":"340","author":"CA Taatjes","year":"2013","unstructured":"Taatjes, C. A. et al. Direct measurements of conformer-dependent reactivity of the Criegee intermediate CH3CHOO. Science 340, 177\u2013180 (2013).","journal-title":"Science"},{"key":"BFsrep42600_CR29","doi-asserted-by":"publisher","first-page":"204","DOI":"10.1126\/science.1213229","volume":"335","author":"O Welz","year":"2012","unstructured":"Welz, O. et al. Direct kinetic measurements of Criegee intermediate (CH2OO) formed by reaction of CH2I with O2. Science 335, 204\u2013207 (2012).","journal-title":"Science"},{"key":"BFsrep42600_CR30","doi-asserted-by":"publisher","first-page":"174","DOI":"10.1126\/science.1234369","volume":"340","author":"Y-T Su","year":"2013","unstructured":"Su, Y.-T., Huang, Y.-H., Witek, H. A. & Lee, Y.-P. Infrared absorption spectrum of the simplest Criegee intermediate CH2OO. Science 340, 174\u2013176 (2013).","journal-title":"Science"},{"key":"BFsrep42600_CR31","doi-asserted-by":"publisher","first-page":"S83","DOI":"10.1016\/1350-1477(96)00012-3","volume":"3","author":"D Drijvers","year":"1996","unstructured":"Drijvers, D., De Baets, R., De Visscher, A. & Van Langenhove, H. Sonolysis of trichloroethylene in aqueous solution: volatile organic intermediates. Ultrasonics Sonochemistry 3, S83\u2013S90 (1996).","journal-title":"Ultrasonics Sonochemistry"},{"key":"BFsrep42600_CR32","doi-asserted-by":"publisher","first-page":"5813","DOI":"10.1021\/es304115c","volume":"47","author":"W Doucette","year":"2013","unstructured":"Doucette, W. et al. Volatilization of trichloroethylene from trees and soil: measurement and scaling approaches. Environ Sci Technol 47, 5813\u201320 (2013).","journal-title":"Environ Sci Technol"},{"key":"BFsrep42600_CR33","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1016\/j.jcat.2012.03.006","volume":"290","author":"J Andersin","year":"2012","unstructured":"Andersin, J., Parkkinen, P. & Honkala, K. Pd-catalyzed hydrodehalogenation of chlorinated olefins: Theoretical insights to the reaction mechanism. Journal of Catalysis 290, 118\u2013125 (2012).","journal-title":"Journal of Catalysis"},{"key":"BFsrep42600_CR34","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0165-1110(87)90017-0","volume":"185","author":"S Nesnow","year":"1987","unstructured":"Nesnow, S. et al. Chemical carcinogens a review and analysis of the literature of selected chemicals and the establishment of the Gene-Tox carcinogen data base: A report of the US environmental protection agency Gene-Tox program. Mutation Research\/Reviews in Genetic Toxicology 185, 1\u2013195 (1987).","journal-title":"Mutation Research\/Reviews in Genetic Toxicology"},{"key":"BFsrep42600_CR35","unstructured":"Prevention, P. TSCA Work Plan Chemical Risk Assessment Trichloroethylene: Degreasing, Spot Cleaning and Arts & Crafts Uses CASRN: 79-01-6. (2014)."},{"key":"BFsrep42600_CR36","doi-asserted-by":"crossref","unstructured":"Pronk, S. et al. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit. Bioinformatics, btt055 (2013).","DOI":"10.1093\/bioinformatics\/btt055"},{"key":"BFsrep42600_CR37","doi-asserted-by":"publisher","first-page":"1623","DOI":"10.1002\/jcc.10128","volume":"23","author":"A Jakalian","year":"2002","unstructured":"Jakalian, A., Jack, D. B. & Bayly, C. I. Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. Journal of computational chemistry 23, 1623\u20131641 (2002).","journal-title":"Journal of computational chemistry"}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/srep42600.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/srep42600","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/srep42600.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,12,24]],"date-time":"2022-12-24T01:30:24Z","timestamp":1671845424000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/srep42600"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,2,15]]},"references-count":37,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2017,3,14]]}},"alternative-id":["BFsrep42600"],"URL":"https:\/\/doi.org\/10.1038\/srep42600","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,2,15]]},"assertion":[{"value":"19 October 2016","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"11 January 2017","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 February 2017","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing financial interests.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"42600"}}