Computation of partial molar properties using continuous fractional component Monte Carlo. (17th November 2018)

• Record Type: Journal Article
• Authors: Rahbari, A.; Hens, R.; Nikolaidis, I. K.; Poursaeidesfahani, A.; Ramdin, M.; Economou, I. G.; Moultos, O. A.; Dubbeldam, D.; Vlugt, T. J. H.
• Is Part Of: Molecular physics. Volume 116:Number 21/22(2018)
• Page Start: 3331
• Page End: 3344
• Publication Date: 2018-11-17
• Subjects: Molecular simulation -- partial molar properties -- continuous fractional component Monte Carlo -- expanded ensembles -- reaction enthalpy; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2018.1451663
• Languages: English
• ISSNs: 0026-8976

Abstract

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. GRAPHICAL ABSTRACT: