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

Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/

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

Article's DOI: 10.2516/ogst:2008021

Entity: Universitat Rovira i Virgili

Journal publication year: 2008

First page: 277

Publication Type: Journal Publications