TY - JOUR

T1 - Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures

AU - Ramdin, M.

AU - Jamali, S. H.

AU - Becker, T. M.

AU - Vlugt, T. J.H.

PY - 2018

Y1 - 2018

N2 - 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 ((Formula presented.), (Formula presented.), (Formula presented.), (Formula presented.)S, (Formula presented.)(Formula presented.) and (Formula presented.)(Formula presented.)), and the other containing a mixture of nine components ((Formula presented.), (Formula presented.), (Formula presented.), (Formula presented.)S, (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.) and (Formula presented.)(Formula presented.)) 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.

AB - 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 ((Formula presented.), (Formula presented.), (Formula presented.), (Formula presented.)S, (Formula presented.)(Formula presented.) and (Formula presented.)(Formula presented.)), and the other containing a mixture of nine components ((Formula presented.), (Formula presented.), (Formula presented.), (Formula presented.)S, (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.), (Formula presented.)(Formula presented.) and (Formula presented.)(Formula presented.)) 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.

KW - Gibbs ensemble

KW - molecular simulation

KW - multicomponent VLE

KW - natural gas

UR - http://resolver.tudelft.nl/uuid:084d6e37-1419-40cf-9fbc-d6c7ff2c884b

UR - http://www.scopus.com/inward/record.url?scp=85031492903&partnerID=8YFLogxK

U2 - 10.1080/08927022.2017.1387656

DO - 10.1080/08927022.2017.1387656

M3 - Article

AN - SCOPUS:85031492903

VL - 44

SP - 377

EP - 383

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 5

ER -