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

介绍了Kirk—Othmer Encyclopedia of Chemical Technology（化工技术百科全书）（第五版）电子图书网络版数据库，并对该数据库使用方法和检索途径作出了说明，且结合实例简单地介绍了该数据库的检索方法。

Kirk-Othmer Encyclopedia of Chemical Technology数据库介绍及实例

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A multi-component two-phase lattice Boltzmann method applied to a 1-D Fischer–Tropsch reactor

Silo Music and Silo Quake: Granular Flow-Induced Vibration

Studies on self-sustained reaction-rate oscillations: I. Real-time surface infrared measurements during oscillatory oxidation of carbon monoxide on platinum

In particulate flow devices particles acquire electric charge through triboelectric charging, and resulting electrostatic forces can alter hydrodynamics. To capture this effect, the electrostatic force acting on individual particles in the device should be computed accurately. Electrostatic force is calculated using a hybrid approach consisting of: (1) long-range contributions from an Eulerian electric field solved using the Poisson equation (2) short-range contributions calculated using a truncated pairwise sum and (3) a correction to avoid double counting. Euler-Lagrange simulation of flows incorporating this hybrid approach reveals that bed height oscillations in small fluidized beds of particles with monopolar charge decreases with increasing charge level, which is related to lateral segregation of particles. A ring-like layer of particles, reported in experimental studies, forms at modestly high charge levels. Beds with equal amounts of positively and negatively charged particles are fluidized in a manner similar to uncharged particles. © 2016 American Institute of Chemical Engineers AIChE J, 62: 2282–2295, 2016

Sankaran Sundaresan

Papers

A multi-component two-phase lattice Boltzmann method applied to a 1-D Fischer–Tropsch reactor

Silo Music and Silo Quake: Granular Flow-Induced Vibration

Studies on self-sustained reaction-rate oscillations: I. Real-time surface infrared measurements during oscillatory oxidation of carbon monoxide on platinum

A hybrid approach to computing electrostatic forces in fluidized beds of charged particles

Role of wall friction in fluidization and standpipe flow