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Grand canonical Monte Carlo simulations of vapor-liquid equilibria using a bias potential from an analytic equation of state
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Image of FIG. 1.
FIG. 1.

Probability distribution () (solid black line) and corresponding weight function () (dashed blue line) obtained for the Lennard-Jones fluid at * = 1 and μ* = βμ = −11.1843. The biased probability distribution () is shown as dotted gray line.

Image of FIG. 2.
FIG. 2.

Comparison of bias potentials for an Umbrella Sampling GCMC simulation determined after sufficient sampling (solid blue lines) and the estimated potential from the DFT using PC-SAFT (dashed black lines). Results are shown for (a) methane at different temperatures and (b) ethane (T = 214 K) and methanol (T = 400 K).

Image of FIG. 3.
FIG. 3.

(a)–(c) Coexisting vapor and liquid densities ρ as a function of temperature for the considered fluids. Symbols indicate experimental data (□) and simulation data (♦). Reference data from molecular simulations are included (△). Equation (19) , adjusted to the simulation results, is given by the connecting lines. The statistical error of the simulations is within the symbol size.

Image of FIG. 4.
FIG. 4.

Speed up over number of work packages for ethane at a temperature of 214 K. Simulations were performed for a division of molecule number in 1, 2, 4, 8, 16, 32, 64 windows.

Image of FIG. 5.
FIG. 5.

Liquid phase region of the probability distribution () for ethane ( = 183K) prior to reweighting. The symbols represent results of molecular simulations of a small system (open symbols). The liquid phase is stable at = 310. The solid line is obtained from the PC-SAFT equation of state that was reweighted and scaled to simulation data = 260 up to 280 as well as to vapor phase data, only (filled symbols).


Generic image for table
Table I.

Non-bonded force field parameters: Lennard-Jones pseudoatoms and point charges.

Generic image for table
Table II.

Errors in thermodynamic properties when molecular simulations at high densities are substituted by results of an analytic equation of state (PC-SAFT). The highest density considered from molecular simulations is about 10% lower than the value in the coexisting liquid phase.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Grand canonical Monte Carlo simulations of vapor-liquid equilibria using a bias potential from an analytic equation of state