globalchange  > 气候变化与战略
DOI: 10.1016/j.atmosenv.2020.117363
论文题名:
Approach to evaluate the gas/aerosol partition coefficient of organic volatile compounds using DFT methods associated with polarizable continuum models
作者: de Castilho L.L.; dos Santos F.E.B.; Baptista L.
刊名: Atmospheric Environment
ISSN: 1352-2310
出版年: 2020
卷: 224
语种: 英语
英文关键词: Air quality ; Atmospheric aerosols ; Atmospheric chemistry ; Continuum mechanics ; Density functional theory ; Gases ; Inorganic compounds ; Ionic strength ; Oxidation ; pH ; Physical chemistry ; Solubility ; Solvation ; Solvents ; Terpenes ; Volatile organic compounds ; Air quality models ; Density-functional methods ; Ensemble averages ; Henry's Law constant ; Oxidation products ; Partition coefficient ; Physical chemical property ; Polarizable continuum model ; Density of gases ; terpene ; volatile organic compound ; activity coefficient ; aerosol composition ; air quality ; oxidation ; physicochemical property ; polarization ; solubility ; solute transport ; terpene ; volatile organic compound ; aerosol ; Article ; calculation ; chemical structure ; density functional theory ; gas ; ionic strength ; mathematical computing ; methodology ; partition coefficient ; pH ; physical chemistry ; priority journal ; solvent effect ; trend study
学科: Density functional methods ; Gas/aerosol partition coefficient ; Henry's law constant ; Oxidation products ; SMD model ; Terpenes
中文摘要: Gas/aerosol partition coefficients are important to the development of air quality models that include the physical chemistry of atmospheric aerosols because they are related to the solubility of gases in water. This paper presents an approach to calculate these coefficients using DFT methods associated with polarizable continuum models to include the solvent effect. The methodology was tested by comparing DFT-calculated Henry's law constants of 27 terpenes with experimental data available in the literature. Furthermore, Henry's law constants of the d-limonene and Δ3-carene oxidation products were evaluated. A correction to the ideal solution behavior was performed by evaluating the activity coefficient of each solute considering the aerosol's physical-chemical properties (size, pH and ionic strength), followed by the calculation of the gas/aerosol partition coefficient. The mean average deviations of the PBE1PBE and M06–2X functionals, excluding oxidized terpenes and considering the SMD model (Solvation Model Based on Solute Electron Density), were 2.26 × 10−4 m³ mol Pa−1 and 2.23 × 10−4 m³ mol Pa−1, respectively. As a general trend, the presence of inorganic compounds in aerosols lowers the solubility of oxidation products, which makes the transfer of organic species from the gas phase to the aerosol phase difficult. The proposed approach is simpler than methods involving explicit solvation models and does not require ensemble averages to be applied. The method returns reliable Henry's law constants of terpenes; however, experimental measurements are necessary to validate the constants computed for terpene oxidation products. © 2020 Elsevier Ltd
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/160910
Appears in Collections:气候变化与战略

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作者单位: Universidade do Estado do Rio de Janeiro, Faculdade de Tecnologia, Departamento de Química e Ambiental, Rodovia Presidente Dutra Km 298, Resende, RJ, Brazil

Recommended Citation:
de Castilho L.L.,dos Santos F.E.B.,Baptista L.. Approach to evaluate the gas/aerosol partition coefficient of organic volatile compounds using DFT methods associated with polarizable continuum models[J]. Atmospheric Environment,2020-01-01,224
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