Chemical Modelling Applications and Theory, Volume

The study of simple liquids can be said to be the beginning of Molecular Dynamics and Monte Carlo in the 1950s and 60s. Although the scope of molecular simulation, as a field or discipline, has widened dramatically since then, there is nevertheless a continual interest in simple liquids. In fact, this is partly due to the fact that the so-called simple liquids are far from simple One of the motivations for the continual interest in the simple liquids is that, because of the basic nature of the interparticle interactions, an improved understanding of these systems should lead to better theoretical models, which can be extended to more complex molecular liquids. Also, the rapid growth of interest in colloids and polymers (so-called complex liquids) in recent years has provided new areas where the theories of simple liquids can be applied, especially those associated with local structure and thermodynamics. In the latter case, phase equilibria and the location of phase boundaries feature prominently. In this section, some of the recent advances in our understanding of simple liquids are covered. 

1 Dynamics. - Of course, within the category of simple liquids studied by statistical mechanics and molecular simulation, there are model liquids that are, strictly speaking, not found in nature. For example, the ubiquitous hard sphere fluid, where the pair potential has the form 

There are potential technical problems in simulating steeply repulsive potential fluids by MD, and in response a new molecular dynamics algorithm capable of integrating the equations of motion of impulsive-continuous potential systems (e.g. such as a hard sphere core combined with an r tail) has been derived using operator splitting techniques by Houndonougbo et 

Anento et al used MD to investigate the dependence of the dynamical properties of simple liquids on the softness of the potential core. They found that the longitudinal modes associated with density fluctuations propagate to 

The function y t) decreases to zero as time elapses and passes over into the so-called macroscopic time regime. 

---

Chemical Modelling Applications and Theory, Volume 4 The Royal Society of Chemistry, 2006... 

---