Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Nanostructured metals are generally unstable; their grains grow rapidly even at low temperatures, rendering them difficult to process and often unsuitable for usage. Alloying has been found to improve stability, but only in a few empirically discovered systems. We have developed a theoretical framework with which stable nanostructured alloys can be designed. A nanostructure stability map based on a thermodynamic model is applied to design stable nanostructured tungsten alloys. We identify a candidate alloy, W-Ti, and demonstrate substantially enhanced stability for the high-temperature, long-duration conditions amenable to powder-route production of bulk nanostructured tungsten. This nanostructured alloy adopts a heterogeneous chemical distribution that is anticipated by the present theoretical framework but unexpected on the basis of conventional bulk thermodynamics.

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Design of stable nanocrystalline alloys.

A concentrating solar power (CSP) system converts sunlight into a heat source which can be used to drive a conventional power plant. Thermal energy storage (TES) improves the dispatchability of a CSP plant. Heat can be stored in either sensible, latent or thermochemical storage. Commercial deployment of CSP systems have been achieved in recent years with the two-tank sensible storage system using molten salt as the storage medium. Considerable research effort has been conducted to improve the efficiency of the CSP system and make the cost of electricity comparable to that of the conventional fossil-fuel power plant. This paper provides a comprehensive summary of CSP plants both in operation and under construction. It covers the available technologies for the receiver, thermal storage, power block and heat transfer fluid. This paper also reviews developments in high temperature TES over the past decade with a focus on sensible and latent heat storage. High temperature corrosion and economic aspects of these systems are also discussed.

Review on concentrating solar power plants and new developments in high temperature thermal energy storage technologies

Design of Stable Nanocrystalline Alloys

50 years of Computational Wind Engineering: Past, present and future

Nanofluids have been proposed as a route for surpassing the performance of currently available heat transfer liquids in the near future. In this study an equilibrium molecular dynamics simulation was used to model a nanofluid system. The thermal conductivity of the base fluid and nanofluid was computed using the Green-Kubo method for various volume fractions of nanoparticle loadings. This study showed the ability of molecular dynamics to predict the enhanced thermal conductivity of nanofluids. Through molecular dynamics calculation of mean square displacements for liquid phase in base fluid and for liquid and solid phases in nanofluid, this study tried to investigate the mechanisms involved in thermal transport of nanofluids at the atomic level. The result showed that the thermal transport enhancement of nanofluids was mostly due to the increased movement of liquid atoms in the presence of nanoparticle. Diffusion coefficients were also calculated for base fluid and nanofluids. Similarity of enhancement in...

R. Panneer Selvam

Papers

Molecular dynamics simulation of effective thermal conductivity and study of enhanced thermal transport mechanism in nanofluids

Stabilizing nanocrystalline materials with dopants

Molecular dynamics simulations of grain size stabilization in nanocrystalline materials by addition of dopants

Atomistic simulation of grain boundary energetics - Effects of dopants

Direct simulation of spray cooling: Effect of vapor bubble growth and liquid droplet impact on heat transfer