Classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) and TIP4P water models applied to simulation of methane hydrates, and also of liquid water, on a variety of specialised hardware platforms, in addition to estimation of various equilibrium properties of clathrate hydrates. The FPGA-based acc...

We present a parallel/GPU implementation of our open-source reactive molecular dynamics code, PG-PuReMD (Parallel GPU-Purdue Reactive Molecular Dynamics). Using a variety of innovative algorithms and optimizations, PGPuReMD achieves over 350x speedup compared to a single CPU implementation on a cluster of 36 state of the art GPUs. This is a significant development, since it enables simulations ...

Classical Molecular Dynamics (MD) simulations provide insight into the properties of many soft-matter systems. In some situations, it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In this context, we propose a parallel algorithm for step- and chain-growth polymerization that is based on a generic reaction scheme, works at a given intrins...

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions into the LAMMPS molecular dyna...

Boron Nitride Nanotube (BNNT) is a promising nano sized structure with superior electrical, physical, and mechanical properties comparing to Carbon nanotube. Higher Young’s modulus, oxidation resistance, hardness, corrosion durability in high temperature, piezoelectric pyroelectric characteristics are some featured of BNNT. In this paper the critical buckling load investigated. Two different me...

It has recently been shown that supersonic 2-crowdions are much more efficient at transferring mass along the crystal lattice compared to classical crowdions. This is so because, when a 2-crowdion moves, not one, but two atoms move high speed simultaneously, and condition of self-focusing propagation fulfilled for higher energies crowdion. interesting analyze how interatomic potentials affect 2...