An Optimized Algorithm for Molecular Dynamics Simulation of Large-Scale Systems

Glikman, E. É.; Kelson, I.; Doan, N.V.; Tietze, H.

doi:10.1006/jcph.1996.0046

Cited by 12 publications

(8 citation statements)

References 8 publications

(7 reference statements)

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“…This especially applies to molecular dynamics simulations, because it is quite natural to describe an atom as a sphere (e.g. Grest et al (1989), Glikman et al (1996)). It is described by the radius only and no orientation is needed.…”

Section: Particle Shapesmentioning

confidence: 99%

An approach to simulate the motion of spherical and non-spherical fuel particles in combustion chambers

2001

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The objective of this paper is to identify a numerical method to simulate motion of a packed or fluidized bed of fuel particles in combustion chambers, such as a grate furnace and a rotary kiln. Therefore, the various numerical methods applied in the areas of granular matter and molecular dynamics were reviewed extensively. As a result, a time driven approach was found to be suited for the numerical simulation of particle motion in combustion chambers. Furthermore, this method can also be employed to moving boundaries which are required for the present application e.g. travelling grate. The method works in a Lagrangian frame of reference, which uses the position and orientation of particles as independent variables. These are obtained by time integration of the three-dimensional dynamics equations derived from the classical Newtonian approach for each particle. This includes the keeping track of all forces and momentums acting on each particle at every time step. Viscoelastic contact forces include normal and tangential components with viscoelastic models for energy dissipation and friction. The particle shapes are approximated by spheres and ellipsoids with a varying size and ratio of the semi-axis accounting for the variety of particle geometries in a combustion chamber. For these shapes the overlap of particles during contact is expressed by a polynomial of 4th order in the two-dimensional case and a polynomial of 6th order in the three-dimensional case. A new algorithm to detect two-dimensional elliptical particle contact with sufficient accuracy was developed. It is based on a sequence of coordinate transformations and has demonstrated its reliability in numerous applications. Finally, the method was applied to simulate the motion of spherical and elliptical particles in a rectangular enclosure, on a travelling grate, and in a rotary kiln.

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Section: Particle Shapesmentioning

confidence: 99%

An approach to simulate the motion of spherical and non-spherical fuel particles in combustion chambers

2001

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“…(4) and (5), the acceleration of molecule, i a * , is solved to represent the interaction between two water molecules.…”

Section: A Equilibrium Processmentioning

confidence: 99%

“…Low energy particles are integrated less frequently than the high energy ones. Glikman et al [4] presented an optimizing molecular dynamics calculations. The method employs multiple time steps across the computational crystal both for the force evaluation and the neighbor list updating.…”

Section: Introductionmentioning

confidence: 99%

An improved molecular dynamics algorithm for the larger momentum molecular system

Lin

Yang

Wang

et al. 2008

2008 3rd IEEE International Conference on Nano/Micro Engineered and Molecular Systems

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This paper presents the new algorithm to modify the Verlet list of the molecular dynamics (MD) and applicable to construct the reasonable calculation of MD in the larger momentum molecular system. The new mechanism of the list updating is controlled by the momentum of each molecule. These results will be benefited to the improvement of MD's calculation and the reasonable model of the complex molecular system.

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“…Typically they are based on Verlet's algorithm. A quite recent reference from which the literature can be traced back is Glikman et al (1996) Measurements. The system has to be relaxed before starting measurements in a study of stationary regimes.…”

Section: σmentioning

confidence: 99%