Autor según el artículo: Pérez-Pellitero J; Ungerer P; Mackie A
Departamento: Enginyeria Química
Autor/es de la URV: Mackie Walker, Allan Donald
Palabras clave: Vapor-liquid-equilibria Termodinàmica de fluids complexos Systems Simulation Mecánica estadística Lennard-jones fluid Critical-point Aromatic-hydrocarbons Anisotropic united atoms
Resumen: 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.
Áreas temáticas: 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)
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: allan.mackie@urv.cat
Identificador del autor: 0000-0002-1819-7820
Página final: 282
Fecha de alta del registro: 2022-07-23
Volumen de revista: 63
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://ogst.ifpenergiesnouvelles.fr/articles/ogst/abs/2008/03/ogst07124/ogst07124.html
Referencia al articulo segun fuente origial: Oil & Gas Science And Technology-Revue D Ifp Energies Nouvelles. 63 (3): 277-282
Referencia 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 Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI del artículo: 10.2516/ogst:2008021
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2008
Página inicial: 277
Tipo de publicación: Journal Publications