Vapour-Liquid Equilibria of Dipolar Two-Centre Lennard-Jones Fluids from a Physically Based Equation of State andComputer Simulations

0165886 - UCHP-M 20000071 RIV GB eng J - Článek v odborném periodiku
Lísal, Martin - Aim, Karel - Fischer, J.
Vapour-Liquid Equilibria of Dipolar Two-Centre Lennard-Jones Fluids from a Physically Based Equation of State andComputer Simulations.
Molecular Simulation. Roč. 23, - (2000), s. 363-388. ISSN 0892-7022. E-ISSN 1029-0435
Grant CEP: GA AV ČR IAA4072712
Výzkumný záměr: CEZ:AV0Z4072921
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 0.646, rok: 2000

The paper is concerned with the model fluid consisting oftwo-centre Lennard-Jones molecules with embedded axial dio-pole moment (2CLJD), particularly with its vapour-liquidphase equilibrium behaviour as calculated from differentmolecular simulation methods and from an analytical equationof state. The equation of state represents a good compromisebetween the results of different simulation methods at inter-mediate elongations but fails at large elongations The exten-ded base of pseudoexperimental data is prerequisite for furt-her equation of state development.
Trvalý link: http://hdl.handle.net/11104/0063042