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Near critical coexistence for an AUA model of thiophenes

  • Dades identificatives

    Identificador: imarina:5120748
    Autors:
    Pérez-Pellitero JUngerer PMackie A
    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.
  • Altres:

    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
  • Paraules clau:

    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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