Autor segons l'article: Pérez-Pellitero J; Ungerer P; Mackie A
Departament: Enginyeria Química
Autor/s de la URV: Mackie Walker, Allan Donald
Paraules clau: Vapor-liquid-equilibria Termodinàmica de fluids complexos Systems Simulation Mecánica estadística Lennard-jones fluid Critical-point Aromatic-hydrocarbons Anisotropic united atoms
Resum: 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.
Àrees temàtiques: 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)
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: allan.mackie@urv.cat
Identificador de l'autor: 0000-0002-1819-7820
Pàgina final: 282
Data d'alta del registre: 2022-07-23
Volum de revista: 63
Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
Enllaç font original: https://ogst.ifpenergiesnouvelles.fr/articles/ogst/abs/2008/03/ogst07124/ogst07124.html
Referència a l'article segons font original: Oil & Gas Science And Technology-Revue D Ifp Energies Nouvelles. 63 (3): 277-282
Referència de l'ítem segons les normes 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
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.2516/ogst:2008021
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2008
Pàgina inicial: 277
Tipus de publicació: Journal Publications