A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard-Jones potential and the full Lennard-Jones potential. The results found for freezing parameters for the fluid-face ce...

Quark clustering, rather than color super-conducting, could occur in cold quark matter because of the strongly coupling between quarks at realistic baryon densities of compact stars. Although one may still not be able to calculate this conjectured matter from first principles, the inter-cluster interaction might be analogized to the interaction between inert molecules. Cold quark matter would t...

Quark clustering could occur in cold quark matter because of the strong coupling between quarks at realistic baryon densities of compact stars. Although one may still not be able to calculate this conjectured matter from first principles, the inter-cluster interaction might be analogized to the interaction between inert molecules. Cold quark matter would then crystallize in a solid state if the...

The path integral Monte Carlo calculated radial distributions of para-hydrogen clusters (p-H2)N consisting of N = 4−40 molecules interacting via a Lennard-Jones potential at T = 1.5 K show evidence for additional peaks compared to radial distributions calculated by diffusion Monte Carlo (T = 0 K) and path integral Monte Carlo at T ≤ 0.5 K. The difference in structures is attributed to quantum d...

by considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (spt)  based on the work of cavity formation and the interaction energy between molecules. at the critical temperature, the interfacial tension between coexi...

Abstract It is well-known that any Lennard–Jones type potential energy must have a periodic ground state given by triangular lattice in dimension 2. In this paper, we describe computer-assisted method rigorously shows such global minimality result among 2-dimensional lattices once the exponents of been fixed. The applied to widely used classical <mml:math xmlns:mml="http://ww...

In this work, we employed classical molecular dynamics simulations model to study ZrxCu100-x (3 ≤ x ≤ 95) metallic glass films deposited on a silicon (100) substrate. Input data were chosen to fit with the experimental operating conditions of a magnetron sputtering deposition system. The growth evolution is monitored with variable compositions of the incoming atom vapor. The Zr-Zr, Cu-Cu and Zr...

We demonstrate the excellent performance and scalability of a classical molecular dynamics code, SPaSM, on the IBM BlueGene/L supercomputer at LLNL. Simulations involving up to 160 billion atoms (micron-size cubic samples) on 65,536 processors are reported, consistently achieving 24.4–25.5 Tflop/s for the commonly used Lennard-Jones 6-12 pairwise interaction potential. Two extended production s...

The glass transition is usually regarded as a kinetic phenomenon but it can be treated in a purely thermodynamic way when physical constraints, rather than lack of time, are applied to prevent a liquid from sampling its many glasses. Simulations of Lennard Jones fluids show that they can be made glassy at any density or temperature and that the glass transition is accompanied by a decrease in t...

The melting transition of bulk and confined Stockmayer fluids (μ = 1) is analyzed using molecular dynamic simulations. The solid−liquid coexistence temperature is evaluated using a modified three-stage pseudosupercritical transformation path. The bulk melting temperature calculated using the aforementioned method agrees well with the literature value. Melting temperatures of the Stockmayer flui...