Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.21/2866
Título: Computing the phase diagram of binary mixtures: A patchy particle case study
Autor: Rovigatti, Lorenzo
de las Heras, Daniel
Tavares, Jose Maria
Telo da Gama, Margarida M.
Sciortino, Francesco
Palavras-chave: Directional Attractive Forces
Thermodynamic Perturbation-Theory
Monte-Carlo
Fluids
Transitions
Behavior
Gelation
Model
Hard
Data: 28-Abr-2013
Editora: Amer Inst Physics
Citação: ROVIGATTI, Lorenzo; DE LAS HERAS, Daniel; TAVARES, Jose Maria; TELO DA GAMA, Margarida M.; SCIORTINO, Francesco - Computing the phase diagram of binary mixtures: A patchy particle case study. Journal of Chemical Physics. ISSN 0162-0134. Vol. 138, nr. 16 (2013).
Relatório da Série N.º: ;164904
Resumo: We investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We start by computing the critical points of the pure systems and then we investigate how the critical parameters change upon lowering the temperature. We extend the successive umbrella sampling method to mixtures to make it possible to extract information about the phase behaviour of the system at a fixed temperature for the whole range of densities and compositions of interest. (C) 2013 AIP Publishing LLC.
Peer review: yes
URI: http://hdl.handle.net/10400.21/2866
ISSN: 0162-0134
Aparece nas colecções:ISEL - Física - Artigos

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