Anomalies in a waterlike model confined between plates
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion, and structural anomalous behavior and compared with the bulk results. Within the range of confining distances we had explored and observed that i...
| Autores: | , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2013 |
| País: | Brasil |
| Recursos: | Universidade Federal do Rio Grande do Sul (UFRGS) |
| Repositorio: | Repositório Institucional da UFRGS |
| Idioma: | inglés |
| OAI Identifier: | oai:www.lume.ufrgs.br:10183/205132 |
| Acesso em linha: | http://hdl.handle.net/10183/205132 |
| Access Level: | acceso abierto |
| Palavra-chave: | Dinâmica molecular Diagramas de fase Difusão Cristalização Água Método de Monte Carlo Estrutura líqüida Hidrofobicidade |
| Resumo: | Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion, and structural anomalous behavior and compared with the bulk results. Within the range of confining distances we had explored and observed that in the pressure-temperature phase diagram the temperature of maximum density (TMD line) and the temperature of maximum and minimum diffusion occur at lower temperatures when compared with the bulk values. For distances between the two layers below a certain threshold, d <= dc, only two layers of particles are formed, for d >= dc three or more layers are formed. In the case of three layers the central layer stays liquid while the contact layers crystallize. This result is in agreement with simulations for atomistic models. |
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