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

An immersed boundary method with direct forcing for the simulation of particulate flows

The Maxwell-Stefan approach to mass transfer

Discrete particle simulation of particulate systems: A review of major applications and findings

Lattice-Boltzmann simulations of fluid flow through sheared assemblies of monodisperse spherical particles have been performed. The friction coefficient tensor extracted from these simulations is found to become progressively more anisotropic with increasing Peclet number, , where is the shear rate, is the particle diameter, and is the particle self-diffusivity. A model is presented for the anisotropic friction coefficient, and the model constants are related to changes in the particle microstructure. Linear stability analysis of the two-fluid model equations including the anisotropic drag force model developed in the present study reveals that the uniformly fluidized state of low Reynolds number suspensions is most unstable to mixed mode disturbances that take the form of vertically travelling waves having both vertical and transverse structures. As the Stokes number increases, the transverse-to-vertical wavenumber ratio decreases towards zero; i.e. the transverse structure becomes progressively less prominent. Fully nonlinear two-fluid model simulations of moderate to high Stokes number suspensions reveal that the anisotropic drag model leads to coarser gas–particle flow structures than the isotropic drag model.

Effect of microstructural anisotropy on the fluid-particle drag force and the stability of the uniformly fluidized state

It is well-known that fluidized beds are usually unstable to small perturbations and that this leads to the primary bifurcation of vertically travelling plane wavetrains. These one-dimensional periodic waves have been shown recently to be unstable to two-dimensional perturbations of large transverse wavelength in gas-fluidized beds. In this article, this result is generalized to include liquid-fluidized beds and to compare typical beds fluidized with either air or water. It is shown that the instability mechanism remains the same but there are big differences in the ratio of the primary and secondary growth rates in the two cases. The tendency is that the secondary growth rates, scaled with the amplitude of a fully developed plane wave, are of similar magnitude for both gas- and liquid-fluidized beds, while the primary growth rate is much larger in the gas-fluidized bed. This means that the secondary instability is accordingly stronger than the primary instability in the liquid-fluidized bed, and consequently sets in at a much smaller amplitude of the primary wave. However, since the waves in the liquid-fluidized bed develop on a larger time and length scale, the primary perturbations need longer time and thereby travel farther until they reach the critical amplitude. Which patterns are more amenable to being visually recognized depends on the magnitude of the initially imposed disturbance and the dimensions of the apparatus. This difference in scale plays a key role in bringing about the differences between gas- and liquid-fluidized beds; it is produced mainly by the different values of the Froude number.

The growth, saturation, and scaling behaviour of one- and two-dimensional disturbances in fluidized beds

The lattice of an oxide catalyst used for oxidation reactions can act as a reservoir for oxygen, storing and releasing it for reactions at the catalyst surface under appropriate conditions. The implication of this oxygen storage property of an oxide catalyst on its dynamic response characteristics has been investigated through an experimental study of 2-butene oxidation over vanadium oxide as a model reaction. Isothermal reaction rate measurements in a differential reactor and nonisothermal studies in a single pellet reactor have been carried out. Following a step increase in the feed butene concentration, isothermal reaction rate overshoot and pellet temperature overshoot were observed. These observations could be modelled in a qualitatively correct way by a very simple model accounting for the participation of lattice oxygen in the catalytic reactions under dynamic conditions. It is demonstrated through model simulations that the ignition characteristics of a catalyst pellet are significantly affected b...

The role of lattice oxygen in the dynamic behavior of oxide catalysts

OF DISCLOSURE Three-way precious metal catalysts useful for conversion treatment of gas emissions, for example, pollutants in fuel com-bustion gases from automotive exhausts, or gas emissions from stationary fuel combustion sources; have chemical activity and thermal stability of the catalysts appreciably enhanced by utili-zing a composite oxygen-ion conducting support material. Such composite supports are composed of zirconia stabilized by yttria, calcia, magnesia or scandia, and at least 40 wt.% inert support material such as alumina or titania, and have surface area of 20-300 m2/gm. The catalysts can be supported by composites of yttria-stabilized-zirconia (YSZ) and alumina, and contain 0.01-3.0 wt.% total active metals, which may consist of major metals platinum or palladium and minor metals rhodium or ruthenium dis-persed on the support. Such three-way catalysts are thermally stable, achieve a high level of pollutants (CO, NOX, H2 and hydrocarbons) removal, and have long catalyst life without requir-ing undesirably high loading of expensive precious active metals on the catalyst support material.

Sankaran Sundaresan

Papers

Effect of microstructural anisotropy on the fluid-particle drag force and the stability of the uniformly fluidized state

The growth, saturation, and scaling behaviour of one- and two-dimensional disturbances in fluidized beds

The role of lattice oxygen in the dynamic behavior of oxide catalysts

Precious metal catalysts utilizing composites of oxygen-ion conducting and inert support materials

Contact line motion without slip in lattice Boltzmann simulations