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

Real gas transport through nanopores of varying cross-section type and shape in shale gas reservoirs

Alpha- vs. beta-W nanocrystalline thin films: A comprehensive study of sputter parameters and resulting materials' properties

A reliable gas–water relative permeability model in shale is extremely important for the accurate numerical simulation of gas–water two-phase flow (e.g., fracturing fluid flowback) in gas-shale reservoirs, which has important implication for the economic development of gas-shale reservoir. A gas–water relative permeability model in inorganic shale with nanoscale pores at laboratory condition and reservoir condition was proposed based on the fractal scaling theory and modified non-slip boundary of continuity equation in the nanotube. The model not only considers the gas slippage in the entire Knudsen regime, multilayer sticking (near-wall high-viscosity water) and the quantified thickness of water film, but also combines the real gas effect and stress dependence effect. The presented model has been validated by various experiments data of sandstone with microscale pores and bulk shale with nanoscale pores. The results show that: (1) The Knudsen diffusion and slippage effects enhance the gas relative permeability dramatically; however, it is not obviously affected at high pressure. (2) The multilayer sticking effect and water film should not be neglected: the multilayer sticking would reduce the water relative permeability as well as slightly decrease gas relative permeability, and the film flow has a negative impact on both of the gas and water relative permeability. (3) The increased fractal dimension for pore size distribution or tortuosity would increase gas relative permeability but decrease the water relative permeability for a given saturation; however, the effect on relative permeability is not that notable. (4) The real gas effect is beneficial for the gas relative permeability, and the influence is considerable when the pressure is high enough and when the nanopores of bulk shale are mostly with smaller size. For the stress dependence, not like the intrinsic permeability, none of the gas or water relative permeability is sensitive to the net pressure and it can be ignored completely.

A Fractal Model for Gas–Water Relative Permeability in Inorganic Shale with Nanoscale Pores

A theoretical and numerical study on the gas-contributed thermal conductivity in aerogel

The mean free path of rarefied gases is accurately determined using Molecular Dynamics simulations. The simulations are carried out on isothermal argon gas (Lennard-Jones fluid) over a range of rarefaction levels under various confinements (unbounded gas, parallel reflective wall and explicit solid platinum wall bounded gas) in a nanoscale domain. The system is also analyzed independently in constitutive sub-systems to calculate the corresponding local mean free paths. Our studies which predominate in the transition regime substantiate the boundary limiting effect on mean free paths owing to the sharp diminution in molecular free paths near the planar boundaries. These studies provide insight to the transport phenomena of rarefied gases through nanochannels which have established their potential in microscale and nanoscale heat transfer applications.

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The effect of system boundaries on the mean free path for confined gases

A numerical study of viscous dissipation with first order chemical reaction and ohmic effects on MHD nanofluid flow through an exponential stretching sheet

P D Sreehari

Papers

The effect of system boundaries on the mean free path for confined gases

A numerical study of viscous dissipation with first order chemical reaction and ohmic effects on MHD nanofluid flow through an exponential stretching sheet

Magneto-hydrodynamic Darcy-Forchheimer Jeffrey Nanofluid Flow over a Nonlinear Radially Stretching Sheet with Radiation and Heat Generation/Absorption