Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures

被引：10

作者：

Ramdin, M. ^{[1
]}

Jamali, S. H. ^{[1
]}

Becker, T. M. ^{[1
]}

Vlugt, T. J. H. ^{[1
]}

机构：

[1] Delft Univ Technol, Fac 3mE, Proc & Energy Dept, Engn Thermodynam, Delft, Netherlands

来源：

MOLECULAR SIMULATION | 2018年 / 44卷 / 05期

关键词：

Gibbs ensemble; multicomponent VLE; natural gas; molecular simulation; VAPOR-LIQUID-EQUILIBRIA; ISOTHERMAL FLASH PROBLEM; UNITED-ATOM DESCRIPTION; EQUATION-OF-STATE; PHASE-EQUILIBRIA; MOLECULAR SIMULATION; TRANSFERABLE POTENTIALS; CARBON-DIOXIDE; COEXISTENCE; ALKANE;

D O I：

10.1080/08927022.2017.1387656

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Vapour-liquid equilibrium (VLE) and volumetric data of multicomponent mixtures are extremely important for natural gas production and processing, but it is time consuming and challenging to experimentally obtain these properties. An alternative tool is provided by means of molecular simulation. Here, Monte Carlo (MC) simulations in the Gibbs ensemble are used to compute the VLE of multicomponent natural gas mixtures. Two multicomponent systems, one containing a mixture of six components are simulated. The computed VLE from the MC simulations is in good agreement with available experimental data and the GERG-2008 equation of state modelling. The results show that molecular simulation can be used to predict properties of multicomponent systems relevant for the natural gas industry. Guidelines are provided to setup Gibbs ensemble simulations for multicomponent systems, which is a challenging task due to the increased number of degrees of freedom.

引用

页码：377 / 383

页数：7

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