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

Thermoelectric (TE) materials have the capability of converting heat into electricity, which can improve fuel efficiency, as well as providing robust alternative energy supply in multiple applications by collecting wasted heat, and therefore, assisting in finding new energy solutions. In order to construct high performance TE devices, superior TE materials have to be targeted via various strategies. The development of high performance TE devices can broaden the market of TE application and eventually boost the enthusiasm of TE material research. This review focuses on major novel strategies to achieve high-performance TE materials and their applications. Manipulating the carrier concentration and band structures of materials are effective in optimizing the electrical transport properties, while nanostructure engineering and defect engineering can greatly reduce the thermal conductivity approaching the amorphous limit. Currently, TE devices are utilized to generate power in remote missions, solar-thermal systems, implantable or/wearable devices, the automotive industry, and many other fields; they are also serving as temperature sensors and controllers or even gas sensors. The future tendency is to synergistically optimize and integrate all the effective factors to further improve the TE performance, so that highly efficient TE materials and devices can be more beneficial to daily lives.

https://espace.library.uq.edu.au/view/UQ:722903/UQ722903_OA.pdf

High Performance Thermoelectric Materials: Progress and Their Applications

Energy management of hybrid electric vehicles: A review of energy optimization of fuel cell hybrid power system based on genetic algorithm

Thermal management and temperature uniformity enhancement of electronic devices by micro heat sinks: A review

Heat transfer enhancement in microchannel heat sink by wavy channel with changing wavelength/amplitude

An improved design of double-layered microchannel heat sink with truncated top channels

Fluid flow and heat transfer in microchannel heat sink based on porous fin design concept

Multi-parameter optimization of flow and heat transfer for a novel double-layered microchannel heat sink

Optimization of thermal resistance and bottom wall temperature uniformity for double-layered microchannel heat sink

When an electric field with various strengths is applied to two adjacent conducting droplets, the droplets may completely coalesce, partially coalesce, or bounce off one another. To reveal an atom-scale mechanism of coalescence or non-coalescence, dynamic behaviors of two conducting nanodroplets at a homogeneous electric field are studied via molecular dynamics simulations in this work. The results show that there is a critical field strength and a critical cone angle above which the two droplets partially coalesce or bounce off. Charge transfer between the two droplets is observed when the droplets are brought into contact. The partial coalescence and the bounce-off of the two droplets at strong field strengths are found to be due to the high charge transfer rate, which leads to the breakup of the coalescing droplet at different locations.

Tian-Hu Wang

Papers

An improved design of double-layered microchannel heat sink with truncated top channels

Fluid flow and heat transfer in microchannel heat sink based on porous fin design concept

Multi-parameter optimization of flow and heat transfer for a novel double-layered microchannel heat sink

Optimization of thermal resistance and bottom wall temperature uniformity for double-layered microchannel heat sink

Molecular Dynamics Simulations on Coalescence and Non-coalescence of Conducting Droplets.