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Computation of partial molar properties using continuous fractional component Monte Carlo

Journal Article (2018)
Author(s)

A. Rahbari (TU Delft - Mechanical Engineering)

R. Hens (TU Delft - Mechanical Engineering)

I.K. Nikolaidis (National Center for Scientific Research “Demokritos”)

A. Poursaeidesfahani (TU Delft - Mechanical Engineering)

M. Ramdin (TU Delft - Mechanical Engineering)

I. G. Economou (Texas A&M University at Qatar, National Center for Scientific Research “Demokritos”)

O. A. Moultos (TU Delft - Mechanical Engineering)

D. Dubbeldam (Universiteit van Amsterdam)

T. J.H. Vlugt (TU Delft - Mechanical Engineering)

Research Group
Engineering Thermodynamics
DOI related publication
https://doi.org/10.1080/00268976.2018.1451663 Final published version
More Info
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Publication Year
2018
Language
English
Research Group
Engineering Thermodynamics
Journal title
Molecular Physics: an international journal at the interface between chemistry and physics
Issue number
21-22
Volume number
116
Pages (from-to)
3331-3344
Downloads counter
392
Collections
Institutional Repository
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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.