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
SN - 0892-7022
VL - 44
SP - 377
EP - 383
JO - Molecular Simulation
JF - Molecular Simulation
IS - 5
ER -