EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions
EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions
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DOI：
10.5194/acp-11-9431-2011
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发表时间：
2011-01-01
影响因子：
6.3
通讯作者：
Muller, J. -F.
中科院分区：
文献类型：
--
作者：
Compernolle, S.;Ceulemans, K.;Muller, J. -F.
我们提出了蒸发（估算有机物的蒸气压，考虑温度，分子内和非加性效应），一种预测有机分子（过冷）液体纯化合物蒸气压p（0）的方法，仅需要分子结构作为输入。该方法适用于零官能、单官能和多官能分子。采用一个简单的公式来描述log（10）p（0）（T），该公式考虑了宽的温度依赖性和官能团的非加和性。为了匹配官能化二酸的最新数据，对该方法进行了经验修改。贡献由于碳骨架，官能团，和基团之间的分子内相互作用。通常源自生物分子氧化的分子在该方法的范围内：醛、酮、醇、醚、酯、硝酸盐、酸、过氧化物、氢过氧化物、过氧酰基硝酸盐和过酸。因此，该方法特别适合于描述形成二次有机气溶胶（SOA）的化合物。
We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects), a method to predict (subcooled) liquid pure compound vapour pressure p(0) of organic molecules that requires only molecular structure as input. The method is applicable to zero-, mono- and polyfunctional molecules. A simple formula to describe log(10)p(0)(T) is employed, that takes into account both a wide temperature dependence and the non-additivity of functional groups. In order to match the recent data on functionalised diacids an empirical modification to the method was introduced. Contributions due to carbon skeleton, functional groups, and intramolecular interaction between groups are included. Molecules typically originating from oxidation of biogenic molecules are within the scope of this method: aldehydes, ketones, alcohols, ethers, esters, nitrates, acids, peroxides, hydroperoxides, peroxy acyl nitrates and peracids. Therefore the method is especially suited to describe compounds forming secondary organic aerosol (SOA).