Thermodynamic and dynamic anomalies for dumbbell molecules interacting with a repulsive ramplike potential

• Autor(a) principal: Netz, Paulo Augusto
• Data de Publicação: 2006
• Outros Autores: Buldyrev, Sergey V., Barbosa, Marcia Cristina Bernardes, Stanley, H. Eugene
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UFRGS
• Texto Completo: http://hdl.handle.net/10183/101608
• topic: Termodinâmica; Dinâmica molecular

Using collision driven discrete molecular dynamics, we investigate the thermodynamics and dynamics of systems of 500 dumbbell molecules interacting by a purely repulsive ramplike discretized potential, consisting of n steps of equal size. We compare the behavior of the two systems, with n=18 and n=144 steps. Each system exhibits both thermodynamic and dynamic anomalies, a density maximum and the translational and rotational mobilities show anomalous behavior. Starting with very dense systems and decreasing the density, both mobilities first increase, reach a maximum, then decrease, reach a minimum, and finally increase; this behavior is similar to the behavior of SPC/E Simple Point Charge-Extended water. The regions in the pressure-temperature plane of translational and rotational mobility anomalies depend strongly on n. The product of the translational diffusion coefficient and the orientational correlation time increases with temperature, in contrast with the behavior of most liquids.