Print Email Facebook Twitter Computation of partial molar properties using continuous fractional component Monte Carlo Title Computation of partial molar properties using continuous fractional component Monte Carlo Author Rahbari, A. (TU Delft Engineering Thermodynamics) Hens, R. (TU Delft Engineering Thermodynamics) Nikolaidis, I.K. (National Center for Scientific Research “Demokritos”) Poursaeidesfahani, A. (TU Delft Engineering Thermodynamics) Ramdin, M. (TU Delft Engineering Thermodynamics) Economou, I. G. (Texas A&M University at Qatar; National Center for Scientific Research “Demokritos”) Moultos, O. (TU Delft Engineering Thermodynamics) Dubbeldam, D. (Universiteit van Amsterdam) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Date 2018 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. Subject continuous fractional component Monte Carloexpanded ensemblesMolecular simulationpartial molar propertiesreaction enthalpy To reference this document use: http://resolver.tudelft.nl/uuid:d06787fe-e4b7-4ac3-8759-80171d73baca DOI https://doi.org/10.1080/00268976.2018.1451663 ISSN 0026-8976 Source Molecular Physics: an international journal at the interface between chemistry and physics, 116 (21-22), 3331-3344 Part of collection Institutional Repository Document type journal article Rights © 2018 A. Rahbari, R. Hens, I.K. Nikolaidis, A. Poursaeidesfahani, M. Ramdin, I. G. Economou, O. Moultos, D. Dubbeldam, T.J.H. Vlugt Files PDF Computation_of_partial_mo ... _Carlo.pdf 1.24 MB Close viewer /islandora/object/uuid:d06787fe-e4b7-4ac3-8759-80171d73baca/datastream/OBJ/view