Global S&T Development Trend Analysis Platform of Resources and Environment
DOI | 10.5194/acp-19-5571-2019 |
Insights into the morphology of multicomponent organic and inorganic aerosols from molecular dynamics simulations | |
Karadima, Katerina S.1,2; Mavrantzas, Vlasis G.1,2,3; Pandis, Spyros N.1,2,4 | |
2019-04-29 | |
发表期刊 | ATMOSPHERIC CHEMISTRY AND PHYSICS |
ISSN | 1680-7316 |
EISSN | 1680-7324 |
出版年 | 2019 |
卷号 | 19期号:8页码:5571-5587 |
文章类型 | Article |
语种 | 英语 |
国家 | Greece; Switzerland; USA |
英文摘要 | We explore the morphologies of multicomponent nanoparticles through atomistic molecular dynamics simulations under atmospherically relevant conditions. The particles investigated consist of both organic (cis-pinonic acid -CPA, 3-methyl-1,2,3-butanetricarboxylic acid-MBTCA, n-C20H42, n-C24H50, n-C30H62 or mixtures thereof) and inorganic (sulfate, ammonium and water) compounds. The effects of relative humidity, organic mass content and type of organic compound present in the nanoparticle are investigated. Phase separation is predicted for almost all simulated nanoparticles either between organics and inorganics or between hydrophobic and hydrophilic constituents. For oxygenated organics, our simulations predict an enrichment of the nanoparticle surface in organics, often in the form of islands depending on the level of humidity and organic mass fraction, giving rise to core-shell structures. In several cases the organics separate from the inorganics, especially from the ions. For particles containing water-insoluble linear alkanes, separate hydrophobic and hydrophilic domains are predicted to develop. The surface partitioning of organics is enhanced as the humidity increases. The presence of organics in the interior of the nanoparticle increases as their overall mass fraction in the nanoparticle increases, but this also depends on the humidity conditions. Apart from the organics-inorganics and hydrophobics-hydrophilics separation, our simulations predict a third type of separation (layering) between CPA and MBTCA molecules under certain conditions. |
领域 | 地球科学 |
收录类别 | SCI-E |
WOS记录号 | WOS:000466422800002 |
WOS关键词 | LIQUID PHASE-SEPARATION ; CIS-PINONIC ACID ; COMPUTER EXPERIMENTS ; RELATIVE HUMIDITIES ; CLASSICAL FLUIDS ; SIZE-DEPENDENCE ; SURFACE-TENSION ; FATTY-ACIDS ; GAS-PHASE ; PARTICLES |
WOS类目 | Environmental Sciences ; Meteorology & Atmospheric Sciences |
WOS研究方向 | Environmental Sciences & Ecology ; Meteorology & Atmospheric Sciences |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/182540 |
专题 | 地球科学 |
作者单位 | 1.Univ Patras, Dept Chem Engn, Patras 26504, Greece; 2.Inst Chem Engn Sci ICE HT FORTH, Patras 26504, Greece; 3.Swiss Fed Inst Technol, Dept Mech & Proc Engn, CH-8092 Zurich, Switzerland; 4.Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA |
推荐引用方式 GB/T 7714 | Karadima, Katerina S.,Mavrantzas, Vlasis G.,Pandis, Spyros N.. Insights into the morphology of multicomponent organic and inorganic aerosols from molecular dynamics simulations[J]. ATMOSPHERIC CHEMISTRY AND PHYSICS,2019,19(8):5571-5587. |
APA | Karadima, Katerina S.,Mavrantzas, Vlasis G.,&Pandis, Spyros N..(2019).Insights into the morphology of multicomponent organic and inorganic aerosols from molecular dynamics simulations.ATMOSPHERIC CHEMISTRY AND PHYSICS,19(8),5571-5587. |
MLA | Karadima, Katerina S.,et al."Insights into the morphology of multicomponent organic and inorganic aerosols from molecular dynamics simulations".ATMOSPHERIC CHEMISTRY AND PHYSICS 19.8(2019):5571-5587. |
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