Articles producció científica> Enginyeria Química

Near critical coexistence for an AUA model of thiophenes

  • Datos identificativos

    Identificador: imarina:5120748
    Autores:
    Pérez-Pellitero JUngerer PMackie A
    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.
  • Otros:

    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
  • Palabras clave:

    Chemical Engineering (Miscellaneous),Energy & Fuels,Energy Engineering and Power Technology,Engineering, Chemical,Engineering, Petroleum,Fuel Technology
    Vapor-liquid-equilibria
    Termodinàmica de fluids complexos
    Systems
    Simulation
    Mecánica estadística
    Lennard-jones fluid
    Critical-point
    Aromatic-hydrocarbons
    Anisotropic united atoms
    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)
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