Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n‐alkanes, for a wide range of temperatures and pressures, to obtain sufficient VLE data for the consistent fitting of binary interaction parameters (BIPs) for the EoS. The Soave‐Redlich‐Kwong (SRK), Peng‐Robinson (PR), and Perturbed Chain ‐ Statistical Associating Fluid Theory (PC‐SAFT) EoS are considered. The ability of each EoS to correlate the VLE data is assessed and the selected ones are used to predict the VLE of multicomponent gas condensate mixtures. MC simulations proved to be very accurate in predicting the VLE in all conditions and mixtures considered. The BIPs regressed from the simulation dataset lead to equally accurate modeling results for multicomponent mixtures, compared to those regressed from experimental data. © 2018 American Institute of Chemical Engineers AIChE J, 65: 792–803, 2019

中文翻译：

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使用分子模拟和状态方程对不对称烃混合物的相平衡进行建模

蒙特卡罗模拟（MC）与状态方程（EoS）相结合，以开发一种用于计算具有高不对称性的多组分烃混合物的气液平衡（VLE）的方法。MC模拟用于计算长n的二元甲烷混合物的VLE烷烃，适用于各种温度和压力，以获得足够的VLE数据，以一致地拟合EoS的二元相互作用参数（BIP）。考虑了Soave-Redlich-Kwong（SRK），Peng-Robinson（PR）和扰动链-统计关联流体理论（PC-SAFT）EoS。评估每个EoS与VLE数据相关的能力，并使用选定的EoS来预测多组分气体冷凝物混合物的VLE。在所有考虑的条件和混合物中，MC模拟被证明在预测VLE方面非常准确。与从实验数据回归得到的结果相比，从模拟数据集回归得到的BIP可以得出多组分混合物同样准确的建模结果。©2018美国化学工程师学会AIChE J，65：792–803，2019