Thermodynamic and dynamic anomalies for dumbbell molecules interacting with a repulsive ramplike potential.
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.
Netz
Paulo A
PA
Instituto de Química, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil.
Buldyrev
Sergey V
SV
Barbosa
Marcia C
MC
Stanley
H Eugene
HE