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DOI | 10.5194/acp-19-13355-2019 |
Rate enhancement in collisions of sulfuric acid molecules due to long-range intermolecular forces | |
Halonen, Roope1; Zapadinsky, Evgeni1; Kurten, Theo2; Vehkamaki, Hanna1; Reischl, Bernhard1 | |
2019-10-30 | |
发表期刊 | ATMOSPHERIC CHEMISTRY AND PHYSICS
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ISSN | 1680-7316 |
EISSN | 1680-7324 |
出版年 | 2019 |
卷号 | 19期号:20页码:13355-13366 |
文章类型 | Article |
语种 | 英语 |
国家 | Finland |
英文摘要 | Collisions of molecules and clusters play a key role in determining the rate of atmospheric new particle formation and growth. Traditionally the statistics of these collisions are taken from kinetic gas theory assuming spherical noninteracting particles, which may significantly underestimate the collision coefficients for most atmospherically relevant molecules. Such systematic errors in predicted new particle formation rates will also affect large-scale climate models. We studied the statistics of collisions of sulfuric acid molecules in a vacuum using atomistic molecular dynamics simulations. We found that the effective collision cross section of the H2SO4 molecule, as described by an optimized potentials for liquid simulation (OPLS). OPLS all-atom force field, is significantly larger than the hard-sphere diameter assigned to the molecule based on the liquid density of sulfuric acid. As a consequence, the actual collision coefficient is enhanced by a factor of 2.2 at 300 K compared with kinetic gas theory. This enhancement factor obtained from atomistic simulation is consistent with the discrepancy observed between experimental formation rates of clusters containing sulfuric acid and calculated formation rates using hard-sphere kinetics. We find reasonable agreement with an enhancement factor calculated from the Langevin model of capture, based on the attractive part of the atomistic intermolecular potential of mean force. |
领域 | 地球科学 |
收录类别 | SCI-E |
WOS记录号 | WOS:000494286600001 |
WOS关键词 | ADIABATIC CHANNEL ; SUDDEN CAPTURE ; BROWNIAN COAGULATION ; DIPOLE-MOMENT ; RATE-CONSTANT ; DYNAMICS ; DIMETHYLAMINE ; TRANSITION ; NUCLEATION ; WATER |
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/187840 |
专题 | 地球科学 |
作者单位 | 1.Univ Helsinki, Fac Sci, Inst Atmospher & Earth Syst Res Phys, POB 64, FIN-00014 Helsinki, Finland; 2.Univ Helsinki, Fac Sci, Inst Atmospher & Earth Syst Res Chem, POB 55, FIN-00014 Helsinki, Finland |
推荐引用方式 GB/T 7714 | Halonen, Roope,Zapadinsky, Evgeni,Kurten, Theo,et al. Rate enhancement in collisions of sulfuric acid molecules due to long-range intermolecular forces[J]. ATMOSPHERIC CHEMISTRY AND PHYSICS,2019,19(20):13355-13366. |
APA | Halonen, Roope,Zapadinsky, Evgeni,Kurten, Theo,Vehkamaki, Hanna,&Reischl, Bernhard.(2019).Rate enhancement in collisions of sulfuric acid molecules due to long-range intermolecular forces.ATMOSPHERIC CHEMISTRY AND PHYSICS,19(20),13355-13366. |
MLA | Halonen, Roope,et al."Rate enhancement in collisions of sulfuric acid molecules due to long-range intermolecular forces".ATMOSPHERIC CHEMISTRY AND PHYSICS 19.20(2019):13355-13366. |
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