Thermal transport at the interface between Lennard-Jones crystals is explored via non-equilibrium molecular dynamics simulations. The vibrational properties of each crystal are varied by changing the atomic mass of the crystal. By applying a constant thermal flux across the two-crystal composite system, a steady-state temperature gradient is established and thermal boundary conductance at the i...

Analytical formulae are derived for the zero-point vibrational energy and anharmonicity corrections of cohesive mode Gr\"{u}neisen parameter within Einstein model cubic lattices (sc, bcc fcc) hexagonal close-packed structure. This extends work done by Lennard Jones Ingham in 1924, Corner 1939 Wallace 1965. The based on description two-body contributions an inverse power expansion (extended Lenn...

Molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of Kob-Anderson binary Lennard-Jones (BLJ) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. The presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...

Dynamical heterogeneity in a system of Gay-Berne ellipsoids near its isotropic-nematic (I-N) transition, and also in an equimolar mixture of Lennard-Jones spheres and Gay-Berne ellipsoids in deeply supercooled regime, is probed by the time evolution of non-Gaussian parameters (NGP). The appearance of a dominant second peak in the rotational NGP near the I-N transition signals the growth of pseu...

The ground states of Lennard-Jones clusters (LJ(n)) for sizes up to n = 147 are estimated as a function of the de Boer quantum delocalization length, Lambda, using the variational Gaussian wavepacket method. Consequently, the n-Lambda phase diagram is constructed showing the ranges of stability of various structural motifs, including the Mackay and anti-Mackay icosahedra, several nonicosahedral...