Author, as appears in the article.: Pérez-Pellitero J; Ungerer P; Mackie A
Department: Enginyeria Química
URV's Author/s: Mackie Walker, Allan Donald
Keywords: Vapor-liquid-equilibria Termodinàmica de fluids complexos Systems Simulation Mecánica estadística Lennard-jones fluid Critical-point Aromatic-hydrocarbons Anisotropic united atoms
Abstract: Near critical coexistence has been determined by means of parallel tempering coupled with grand canonical Monte Carlo simulations which were later recombined by using histogram reweighting techniques. The data collected during the simulations is not only useful to determine accurately the critical point but also to provide estimates for the coexistence density jump between the phases in equilibrium. A recently introduced algorithm by Kim [Kim Y.C. (2005) Phys. Rev. 71, 051501; Kim Y.C. (2005) Comput. Phys. Commun. 169, 295], based on the scaling of the positions of the different minima found for the Binder parameter has been applied to the case of a realistic model of thiophene consisting of different Lennard Jones sites. Contrary to the case of the Hard Core Square Well (HCSW) and Restricted Primitive Model (RPM) systems, significant corrections to scaling are found in this case. By readapting the algorithm we are able to calculate the coexistence in the critical region.
Thematic Areas: Nutrição General chemical engineering Fuel technology Engineering, petroleum Engineering, chemical Engenharias iii Engenharias ii Engenharias i Energy engineering and power technology Energy & fuels Chemical engineering (miscellaneous) Chemical engineering (all)
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: allan.mackie@urv.cat
Author identifier: 0000-0002-1819-7820
Last page: 282
Record's date: 2022-07-23
Journal volume: 63
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://ogst.ifpenergiesnouvelles.fr/articles/ogst/abs/2008/03/ogst07124/ogst07124.html
Papper original source: Oil & Gas Science And Technology-Revue D Ifp Energies Nouvelles. 63 (3): 277-282
APA: Pérez-Pellitero J; Ungerer P; Mackie A (2008). Near critical coexistence for an AUA model of thiophenes. Oil & Gas Science And Technology-Revue D Ifp Energies Nouvelles, 63(3), 277-282. DOI: 10.2516/ogst:2008021
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.2516/ogst:2008021
Entity: Universitat Rovira i Virgili
Journal publication year: 2008
First page: 277
Publication Type: Journal Publications