Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.21/4993
Título: Three-dimensial patchy lattice model: Ring formation and phase separation
Autor: Tavares, José Maria Cantista de Castro
Almarza, N. G.
Gama, M. M. Telo da
Palavras-chave: Multiple Bonding Sites
Associating Fluids
Equilibria
Molecules
Chain
Data: Jan-2014
Editora: Amer Inst Physics
Citação: TAVARES, José Maria Cantista de Castro; ALMARZA, N. G.; GAMA, M. M. Telo da – Three-dimensial patchy lattice model: Ring formation and phase separation. Journal of Chemical Physics. ISSN: 0021-9606. Vol. 140, nr. 4 (2014), Art. nr. 044905
Relatório da Série N.º: 044905
Resumo: We investigate the structural and thermodynamic properties of a model of particles with 2 patches of type A and 10 patches of type B. Particles are placed on the sites of a face centered cubic lattice with the patches oriented along the nearest neighbor directions. The competition between the self- assembly of chains, rings, and networks on the phase diagram is investigated by carrying out a systematic investigation of this class of models, using an extension ofWertheim's theory for associating fluids and Monte Carlo numerical simulations. We varied the ratio r epsilon(AB)/epsilon(AA) of the interaction between patches A and B, epsilon(AB), and between A patches, epsilon(AA) (epsilon(BB) is set to theta) as well as the relative position of the A patches, i.e., the angle. between the (lattice) directions of the A patches. We found that both r and theta (60 degrees, 90 degrees, or 120 degrees) have a profound effect on the phase diagram. In the empty fluid regime (r < 1/2) the phase diagram is reentrant with a closed miscibility loop. The region around the lower critical point exhibits unusual structural and thermodynamic behavior determined by the presence of relatively short rings. The agreement between the results of theory and simulation is excellent for theta = 120 degrees but deteriorates as. decreases, revealing the need for new theoretical approaches to describe the structure and thermodynamics of systems dominated by small rings. (C) 2014 AIP Publishing LLC.
Peer review: yes
URI: http://hdl.handle.net/10400.21/4993
DOI: 10.1063/1.4863135
ISSN: 0021-9606
1089-7690
Aparece nas colecções:ISEL - Física - Artigos

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