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

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

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

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