Computation of partial molar properties using continuous fractional component Monte Carlo

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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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)1-14
Number of pages14
JournalMolecular Physics
DOIs
Publication statusAccepted/In press - 1 Mar 2018

Fingerprint

Equations of state
equations of state
Pressure
simulation
Density (specific gravity)
chemical equilibrium
Enthalpy
enthalpy
Monte Carlo simulation

Keywords

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

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Rahbari, A., Hens, R., Nikolaidis, I. K., Poursaeidesfahani, A., Ramdin, M., Economou, I., ... Vlugt, T. J. H. (Accepted/In press). Computation of partial molar properties using continuous fractional component Monte Carlo. Molecular Physics, 1-14. https://doi.org/10.1080/00268976.2018.1451663

Computation of partial molar properties using continuous fractional component Monte Carlo. / Rahbari, A.; Hens, R.; Nikolaidis, I. K.; Poursaeidesfahani, A.; Ramdin, M.; Economou, Ioannis; Moultos, O. A.; Dubbeldam, D.; Vlugt, T. J.H.

In: Molecular Physics, 01.03.2018, p. 1-14.

Research output: Contribution to journalArticle

Rahbari, A, Hens, R, Nikolaidis, IK, Poursaeidesfahani, A, Ramdin, M, Economou, I, Moultos, OA, Dubbeldam, D & Vlugt, TJH 2018, 'Computation of partial molar properties using continuous fractional component Monte Carlo', Molecular Physics, pp. 1-14. https://doi.org/10.1080/00268976.2018.1451663
Rahbari, A. ; Hens, R. ; Nikolaidis, I. K. ; Poursaeidesfahani, A. ; Ramdin, M. ; Economou, Ioannis ; Moultos, O. A. ; Dubbeldam, D. ; Vlugt, T. J.H. / Computation of partial molar properties using continuous fractional component Monte Carlo. In: Molecular Physics. 2018 ; pp. 1-14.
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