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

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

Statics and kinematics of granular materials

The discrete modelling and understanding of the particle dynamics in fluidized bed apparatuses, mixers, mills and others are based on the knowledge about the physical properties of particles and their mechanical behaviour during slow, fast and repeated stressing. In this paper model parameters (modulus of elasticity, stiffness, yield pressure, restitution coefficient and strength) of spherical granules (γ-Al2O3, zeolites 4A and 13X, sodium benzoate) with different mechanical behaviour have been measured by single particle compression and impact tests. Starting with the elastic compression behaviour of granules as described by Hertz theory, a new contact model was developed to describe the force-displacement behaviour of elastic-plastic granules. The aim of this work is to understand the energy absorption during compression (slow stressing velocity of 0.02 mm/s) and impact (the impact velocity of 0.5–4.5 m/s) of granules. For all examined granules the estimated energy absorption during the impact is found to be far lower than that during compression. Moreover, the measured restitution coefficient is independent of the impact velocity in the examined range and independent of the load intensity by compression (i.e. maximum compressive load). In the case of repeated loading with a constant load amplitude, the granules show cyclic hardening with increasing restitution coefficient up to a certain saturation in the plastic deformation. A model was proposed to describe the increase of the contact stiffness with the number of cycles. When the load amplitude is subsequently increased, further plastic deformation takes place and the restitution coefficient strongly decreases.

/pdf/energy-absorption-during-compression-and-impact-of-dry-357nye6q7c.pdf

Energy absorption during compression and impact of dry elastic-plastic spherical granules

Parameters and contact models for DEM simulations of agricultural granular materials: A review

Analysis and DEM simulation of granular material flow patterns in hopper models of different shapes

Discrete-particle investigation of friction effect in filling and unsteady/steady discharge in three-dimensional wedge-shaped hopper

Parallel discrete element simulation of poly-dispersed granular material

Investigation of wall stress and outflow rate in a flat-bottomed bin: A comparison of the DEM model results with the experimental measurements

Application of discrete element method (DEM) to keel penetration in granular media is investigated. The basic relations for visco‐elastic granular media composed of spherical particles are presented, together with 5th order Gear predictor‐corrector scheme for time‐integration. The background version of DEM and numerical time integration algorithm are developed and implemented into DEMMAT code. The implementation of time‐integration algorithm is verified by simple tests concerning particle‐particle, particle‐wall interactions, for which analytical expressions exist. By limiting the size of the media domain, the three‐dimensional problem is reduced to particular case presented as two‐dimensional domain of spherical particles. The variation of keel reaction and distribution of the particle forces due to different material properties are investigated.

Robertas Balevičius

Papers

Analysis and DEM simulation of granular material flow patterns in hopper models of different shapes

Discrete-particle investigation of friction effect in filling and unsteady/steady discharge in three-dimensional wedge-shaped hopper

Parallel discrete element simulation of poly-dispersed granular material

Investigation of wall stress and outflow rate in a flat-bottomed bin: A comparison of the DEM model results with the experimental measurements

Discrete element method and its application to the analysis of penetration into granular media