In Chapter 5 we demonstrated that in the case of the Lennard-Jones fluid, the viscosity, pressure and energy exponents are not fixed values. They depend on state point, namely, the temperature and density. We gave the results of simulations for the exponents varying with temperature and density, and we also found that the relationship can be expressed easily by a linear function of both tempera...

Deterministic optimization algorithms, that are combination of direct search methods and local search algorithms, are proposed for molecular conformation problems. We apply these methods to solve the Lennard-Jones atomic cluster problem. The deterministic optimization algorithms are embedded in a build-up scheme. At each stage, an atom is added to an optimized structure of a small cluster, and ...

in the current study, five different atomistic water models (awms) are implemented, in order to investigate the impact of awms treatment on the water velocity profile and density number. for this purpose, molecular dynamics simulation (mds) of poiseuille flow in a nano-channel is conducted. considered awms are spc/e, tip3p, tip4p, tip4pfq and tip5p. to assessment of the ability of each model in...