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Molecular Simulation of Vapor-Liquid Equilibria Using the Wolf Method for Electrostatic Interactions.


ABSTRACT: The applicability of the Wolf method for calculating electrostatic interactions is verified for simulating vapor-liquid equilibria of hydrogen sulfide, methanol, and carbon dioxide. Densities, chemical potentials, and critical properties are obtained with Monte Carlo simulations using the Continuous Fractional Component version of the Gibbs Ensemble. Saturated vapor pressures are obtained from NPT simulations. Excellent agreement is found between simulation results and data from literature (simulations using the Ewald summation). It is also shown how to choose the optimal parameters for the Wolf method. Even though the Wolf method requires a large simulation box in the gas phase, due to the lack of screening of electrostatics, one can consider the Wolf method as a suitable alternative to the Ewald summation in VLE calculations.

SUBMITTER: Hens R 

PROVIDER: S-EPMC6150682 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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Molecular Simulation of Vapor-Liquid Equilibria Using the Wolf Method for Electrostatic Interactions.

Hens Remco R   Vlugt Thijs J H TJH  

Journal of chemical and engineering data 20171213 4


The applicability of the Wolf method for calculating electrostatic interactions is verified for simulating vapor-liquid equilibria of hydrogen sulfide, methanol, and carbon dioxide. Densities, chemical potentials, and critical properties are obtained with Monte Carlo simulations using the Continuous Fractional Component version of the Gibbs Ensemble. Saturated vapor pressures are obtained from NPT simulations. Excellent agreement is found between simulation results and data from literature (simu  ...[more]

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