Computation of partial molar properties using continuous fractional component Monte Carlo

A. Rahbari, R. Hens, I.K. Nikolaidis, A. Poursaeidesfahani, M. Ramdin, I. G. Economou, O. A. Moultos, D. Dubbeldam, T. J.H. Vlugt

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Abstract

An alternative method for calculating partial molar excess enthalpies and partial molar volumes of components in Monte Carlo (MC) simulations is developed. This method combines the original idea of Frenkel, Ciccotti, and co-workers with the recent continuous fractional component Monte Carlo (CFCMC) technique. The method is tested for a system of Lennard–Jones particles at different densities. As an example of a realistic system, partial molar properties of a [NH3, N2, H2] mixture at chemical equilibrium are computed at different pressures ranging from P = 10 to 80 MPa. Results obtained from MC simulations are compared to those obtained from the PC-SAFT Equation of State (EoS) and the Peng–Robinson EoS. Excellent agreement is found between the results obtained from MC simulations and PC-SAFT EoS, and significant differences were found for PR EoS modelling. We find that the reaction is much more exothermic at higher pressures.

Original languageEnglish
Pages (from-to)3331-3344
JournalMolecular Physics: an international journal at the interface between chemistry and physics
Volume116
Issue number21-22
DOIs
Publication statusPublished - 2018

Keywords

  • continuous fractional component Monte Carlo
  • expanded ensembles
  • Molecular simulation
  • partial molar properties
  • reaction enthalpy

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