Monte Carlo predictions for the phase behavior of H2 S+n-alkane, H2 S+CO2, CO2+CH4 and H2 S+CO2+CH4 mixtures

First principles models of the interactions of methane and carbon dioxide

“…The nonadditive induction energy calculated with (6) reproduces this with an RMS error of 9.4 E h . In CH 4 -CH 4 -CH 4 and CH 4 -CH 4 -CO 2 , the nonadditive induction energies calculated with (6) are small (< 1 E h ) because the nonpolar CH 4 molecules only cause very small induced dipoles.…”

“…Many potentials of this type are available for CO 2 [3,4] and CH 4 [5]. These potentials have also been used to model the vapor-liquid equilibria of mixtures of CO 2 and CH 4 [4,6]. These empirical fits often perform well, but may be in error for properties or conditions they were not fitted to and cannot be applied to systems where no experimental data are available.…”

Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

“…The phase behavior of such mixtures has been investigated experimentally (e.g., Bierlein and Kay, 1953;Robinson and Bailey, 1957), and these data were subsequently used to verify numerical models (Kamath and Potoff, 2006;Morris and Byers, 1991). Figure A18 shows the P-T diagram for the H 2 S + CO 2 system.…”

The third industrial fluid properties simulation challenge

“…Accuracy is determined by the realism of the inter-atomic interactions (the functional form and parameters of the forcefield) [22], and by the strategies for creating and manipulating the model to provide property predictions (the molecular simulations methods used). Typical molecular simulations approaches that have been used for VLE prediction of mixtures include configurational-bias Monte Carlo simulations (Gibbs ensemble and the combination of GrandCanonical Monte Carlo and histogram reweighting) [23][24][25][26][27], the Gibbs-Duhem integration method [28][29][30], the NPT dynamics plus test particle method (Widom's insertion method) [31,32], the bubble point pseudo-ensemble method [33], and the Grand Equilibrium method [34].…”