TY - JOUR
T1 - First principles models of the interactions of methane and carbon dioxide
AU - Oakley, Mark T.
AU - Do, Hainam
AU - Wheatley, Richard J.
N1 - Funding Information:
We thank Professor Jonathan Hirst for helpful discussions. We thank the University of Nottingham High-Performance Computing facility for providing the computer resources used in this study and the Engineering and Physical Sciences Research Council for funding (grant number EP/E06082X/1 ).
PY - 2010/3/25
Y1 - 2010/3/25
N2 - We present ab initio calculations on the CH4-CH4 and CH4-CO2 dimer potential energy surfaces. We show that the fit to these surfaces is improved over the Lennard-Jones potential by changing the form of the repulsive wall. Ab initio calculations are also performed on trimers to evaluate the strength of nonadditive interactions. The experimental CH4 phase properties are reproduced in simulations that include correction for nonadditive dispersion. The phase-coexistence curve of mixtures of CH4 and CO2 is also improved by including this nonadditive dispersion term.
AB - We present ab initio calculations on the CH4-CH4 and CH4-CO2 dimer potential energy surfaces. We show that the fit to these surfaces is improved over the Lennard-Jones potential by changing the form of the repulsive wall. Ab initio calculations are also performed on trimers to evaluate the strength of nonadditive interactions. The experimental CH4 phase properties are reproduced in simulations that include correction for nonadditive dispersion. The phase-coexistence curve of mixtures of CH4 and CO2 is also improved by including this nonadditive dispersion term.
KW - Ab initio calculations
KW - Gibbs ensemble
KW - Potential energy surface
KW - Vapor-liquid equilibrium
UR - http://www.scopus.com/inward/record.url?scp=75849135870&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2009.11.011
DO - 10.1016/j.fluid.2009.11.011
M3 - Article
AN - SCOPUS:75849135870
SN - 0378-3812
VL - 290
SP - 48
EP - 54
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
IS - 1-2
ER -