TY - JOUR
T1 - Computation of partial molar properties using continuous fractional component Monte Carlo
AU - Rahbari, A.
AU - Hens, R.
AU - Nikolaidis, I.K.
AU - Poursaeidesfahani, A.
AU - Ramdin, M.
AU - Economou, I. G.
AU - Moultos, O. A.
AU - Dubbeldam, D.
AU - Vlugt, T. J.H.
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
KW - continuous fractional component Monte Carlo
KW - expanded ensembles
KW - Molecular simulation
KW - partial molar properties
KW - reaction enthalpy
UR - http://www.scopus.com/inward/record.url?scp=85044754237&partnerID=8YFLogxK
UR - http://resolver.tudelft.nl/uuid:d06787fe-e4b7-4ac3-8759-80171d73baca
U2 - 10.1080/00268976.2018.1451663
DO - 10.1080/00268976.2018.1451663
M3 - Article
AN - SCOPUS:85044754237
SN - 0026-8976
VL - 116
SP - 3331
EP - 3344
JO - Molecular Physics: an international journal at the interface between chemistry and physics
JF - Molecular Physics: an international journal at the interface between chemistry and physics
IS - 21-22
ER -