Print Email Facebook Twitter Molecular simulation of vapor-liquid equilibria using the Wolf method for electrostatic interactions Title Molecular simulation of vapor-liquid equilibria using the Wolf method for electrostatic interactions Author Hens, R. (TU Delft Engineering Thermodynamics) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Date 2018 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. To reference this document use: http://resolver.tudelft.nl/uuid:dc15bd71-df91-4bb9-a00c-26ac12a22a7b DOI https://doi.org/10.1021/acs.jced.7b00839 ISSN 0021-9568 Source Journal of Chemical and Engineering Data, 63 (4), 1096-1102 Part of collection Institutional Repository Document type journal article Rights © 2018 R. Hens, T.J.H. Vlugt Files PDF acs.jced.7b00839.pdf 1.51 MB Close viewer /islandora/object/uuid:dc15bd71-df91-4bb9-a00c-26ac12a22a7b/datastream/OBJ/view