Tests of an approximate scaling principle for dynamics of classical fluids.
We used molecular dynamics computer simulations to test an approximate scaling principle that conjectures that two equilibrium atomic liquids have very similar dynamical properties if they have the same density and similar static pair correlation functions when the length scales of the two liquids are adjusted appropriately, even if they have different interatomic potentials and different temperatures. The simulations were performed on two types of model atomic liquids at various temperatures at the same density. In the first type, the interatomic potential is the Lennard-Jones potential (LJ). In the second type, the interatomic potential is the repulsive part of the Lennard-Jones potential (RLJ). We identified pairs of systems that have very similar pair correlation functions despite the fact that they had different potentials. Each pair consisted of an LJ liquid at a specific temperature and a corresponding RLJ liquid at a lower temperature. We compared various time correlation functions and transport coefficients of the two systems in each pair. Many dynamical properties are very similar in each pair, in accordance with the approximate scaling principle, whereas others are significantly different. The results indicate that certain dynamical properties are very insensitive to large changes in the interatomic potential that leave the pair correlation function largely unchanged, whereas other dynamical properties are much more sensitive to such changes in the potential. The transport coefficients for diffusion and viscosity are among the dynamical properties that are insensitive to such changes in the potential, and this may be part of the reason transport properties of many fluids have been calculated or rationalized in terms of a simple hard sphere model of liquids.
Young
Thomas
T
Department of Chemistry, Stanford University, Stanford, California 94305, USA.
Andersen
Hans C
HC