Abstract The paper reports simulation study of phase diagram and interfacial properties in mixtures of linear hydrocarbons with oxygen. We consider four alkanes: methane, propane, octane and dodecane as characteristic components of natural gas, liquefied natural gas, gasoline and kerosene. Oxygen is described with a three-center model, and hydrocarbons are modelled with united-atom models. The only exception is methane, for which we also use an explicit hydrogen TraPPE forcefield. The parameters for oxygen interactions with CH2 and CH3 groups are calculated with Lorentz-Berthelot mixing rules with a single adjustable coefficient for the Lennard-Jones energy parameter, which was assumed equal for all temperatures and mixtures. We obtained very reasonable agreement with the experimental data for oxygen-propane and oxygen-octane VLE and an acceptable agreement with propane-oxygen LLE.

中文翻译：

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烷烃与空气组分和燃烧产物相平衡的分子模型 II。烷烃 – 氧气混合物

摘要 本文报道了线性烃与氧混合物的相图和界面性质的模拟研究。我们认为四种烷烃：甲烷、丙烷、辛烷和十二烷是天然气、液化天然气、汽油和煤油的特征组分。氧用三中心模型描述，碳氢化合物用联合原子模型建模。唯一的例外是甲烷，为此我们还使用了明确的氢 TraPPE 力场。氧与 CH2 和 CH3 基团相互作用的参数是使用 Lorentz-Berthelot 混合规则计算的，Lennard-Jones 能量参数具有单个可调系数，假设所有温度和混合物均相等。