On the Bond-angle Distributions in Liquids and Liquid Solutions

Abstract

Bond-angle distributions are used for the study of local orientational order in liquid systems. Bond-angles between a central particle and particles in both the first and second coordination shells are considered. Molecular dynamics calculations are carried out for determining the bond-angle distributions in a Lennard Jones liquid. The resulting distributions are compared with those obtained from stochastic simulations of a subset of atoms (solute) of the same system (solution). Although the radial distribution functions from the two simulations are in agreement, the bond-angle distributions show noticeable difference. Computer simulation findings are compared with results obtained by using both the superposition and convolution approximations. The reliability of the generalized Langevin dynamics simulation method is discussed.

Key Words:

• Molecular dynamics simulation
• generalized Langevin dynamics simulation
• local orientational order
• simple liquids
• bond-angle distribution functions
• solvent-averaged potentials