We have designed several schemes to reduce the number of parameters in the problem of minimizing the total energy of Lennard Jones clusters We will discuss our schemes development in three dimensions The value of our work lies in the simplicity with which it provides a new approach to problems involving huge Lennard Jones clusters

Nonequilibrium molecular dynamics calculations of the shear viscosity of supercritical carbon dioxide along the 313 K isotherm are reported. Three different intermolecular potential models of increasing complexity are considered: a spherically symmetric Lennard-Jones potential, a two-site Lennard-Jones potential, and a three-site potential which includes a quadrupole-quadrupole moment. Results ...

The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions. Thermal conductivity is given by a generalized Einstein relation with this Helfand moment. The authors compute thermal conductivity by this new method and compa...

Self-diffusion and radial distribution functions are studied in a strongly confined Lennard-Jones fluid. Surprisingly, in the solid-liquid phase transition region, where the system exhibits dynamic coexistence, the self-diffusion constants are shown to present up to three-fold variations from solid to liquid phases at fixed temperature, while the radial distribution function corresponding to bo...

It is demonstrated that properly reduced transport coefficients (self-diffusion, shear viscosity, and thermal conductivity) of Lennard-Jones fluids along isotherms exhibit quasi-universal scaling on the density divided by its value at freezing point. Moreover, this closely related to hard-sphere fluids. The Stokes-Einstein relation without hydrodynamic diameter valid in dense fluid regime. lowe...

The dynamics of Lennard-Jones fluid is studied through extended mode coupling theory (MCT) with the inclusion of the slow mode of defect density. Inclusion of defect density facilitates the liquid like state for temperatures much lower than predicted from ideal MCT. From the present model the temperature dependence of the power law exponent is obtained at a constant pressure. We have also compu...

A molecular dynamics simulation of a Lennard-Jones fluid, and a trajectory of the B1 immunoglobulin G-binding domain of streptococcal protein G (B1-IgG) simulated in water are analyzed by recurrence quantification, which is noteworthy for its independence from stationarity constraints, as well as its ability to detect transients, and both linear and nonlinear state changes. The results demonstr...