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

Bose-Einstein condensation (BEC) has been observed in a dilute gas of sodium atoms. A Bose-Einstein condensate consists of a macroscopic population of the ground state of the system, and is a coherent state of matter. In an ideal gas, this phase transition is purely quantum-statistical. The study of BEC in weakly interacting systems which can be controlled and observed with precision holds the promise of revealing new macroscopic quantum phenomena that can be understood from first principles.

Bose-Einstein condensation in a gas of sodium atoms

The flow of homogeneous fluids through porous media: analogies with other physical problems

Enhanced oil recovery techniques for heavy oil and oilsands reservoirs after steam injection

Airborne particulate matter (PM) pollution has become a severe environmental concern calling for electret fibrous materials with high filtration efficiency and low pressure drop. However, restraining the dissipation of the electric charges in service to ensure the stabilized electrostatic force of the fibers for effectively adsorbing particles is extremely important and also challenging. Herein, we report novel electret nanofibrous membranes with numerous charges and desirable charge stability using polyvinylidene fluoride (PVDF) as the matrix polymer and polytetrafluoroethylene nanoparticles (PTFE NPs) as an inspiring charge enhancer through the in situ charging technology of electrospinning. Benefiting from the employment of PTFE NPs and optimized injection energy, the fibrous membranes are endowed with elevated surface potentials from 0.42 to 3.63 kV and reduced decrement of charges from 75.4 to 17.5%, which contribute to the ameliorative stability of filtration efficiency. Significantly, an electret m...

Liehui Zhang

Papers

Performance of fractured horizontal well with stimulated reservoir volume in unconventional gas reservoir

Thermodynamic properties for the lithium dimer

Performance analysis for a model of a multi-wing hydraulically fractured vertical well in a coalbed methane gas reservoir

Partition function of improved Tietz oscillators

A critical review of the CO2 huff ‘n’ puff process for enhanced heavy oil recovery