Articles producció científica> Enginyeria Química

Near critical coexistence for an AUA model of thiophenes

  • Identification data

    Identifier: imarina:5120748
    Authors:
    Pérez-Pellitero JUngerer PMackie A
    Abstract:
    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.
  • Others:

    Author, as appears in the article.: Pérez-Pellitero J; Ungerer P; Mackie A
    Department: Enginyeria Química
    URV's Author/s: Mackie Walker, Allan Donald
    Keywords: Vapor-liquid-equilibria Termodinàmica de fluids complexos Systems Simulation Mecánica estadística Lennard-jones fluid Critical-point Aromatic-hydrocarbons Anisotropic united atoms
    Abstract: 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.
    Thematic Areas: 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)
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: allan.mackie@urv.cat
    Author identifier: 0000-0002-1819-7820
    Last page: 282
    Record's date: 2022-07-23
    Journal volume: 63
    Papper version: info:eu-repo/semantics/publishedVersion
    Link to the original source: https://ogst.ifpenergiesnouvelles.fr/articles/ogst/abs/2008/03/ogst07124/ogst07124.html
    Papper original source: Oil & Gas Science And Technology-Revue D Ifp Energies Nouvelles. 63 (3): 277-282
    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
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.2516/ogst:2008021
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2008
    First page: 277
    Publication Type: Journal Publications
  • Keywords:

    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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