Classical statistical mechanics liquid structure

The Classical Statistical Mechanics Approach to Liquid Structure... 

The series of studies of molecular liquids presented herein collect results on a diverse set of chemically relevant systems from a uniform theoretical point of view ab initio classical statistical mechanics on the (T,V,N) ensemble with potential functions representative of ab initio quantum mechanical calculations of pairwise interactions and structural analysis carried out in terms of quasicomponent distribution functions. The level of agreement between calculated and observed quantities is quoted to indicate the capabilities and limitations to be expected of these calculations and in that perspective we find a number of structural features of the systems previously discussed on... 

The second field in which atomistic simulation has provided an important tool is statistical mechanics. In this case classical trajectories can be used to generate quasi-experimental many-body dynamics from which statistical mechanical theories can be derived or tested. The first use of continuous potentials in this field was the pioneering work of Rahman, who used classical dynamics simulations to probe the structure and many-body dynamics of liquid argon. ... 

Adsorption Atomic Spectrometry Chemical Thermodynamics Crystallography Kinetics (Chemistry) Liquids, Structure and Dynamics Mechanics, Classical Periodic Table (Chemistry) Quantum Chemistry Quantum Mechanics Statistical Mechanics Surface Chemistry... 

Computer simulation methods for studying liquid-liquid interfaces are exactly the same as those applied to investigate bulk solutions. In molecular-level, statistical-mechanical approaches, molecular dynamics and Monte Carlo methods are used. Classical molecular dynamics simulations require solving the equations of motion of the system as a function of time. The thermal and structural properties of the system are calculated as time averages along the generated sequence of... 

---