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Molecular Dynamics Simulation of Aerogel Silica on Parallel Computers

Published online by Cambridge University Press:  25 February 2011

Aiichiro Nakano ,
Rajiv K. Kalia  and
Priya Vashishta
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Department of Physics & Astronomy, and Department of Computer ScienceLouisiana State University, Baton Rouge, LA 70803-4001
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Department of Physics & Astronomy, and Department of Computer ScienceLouisiana State University, Baton Rouge, LA 70803-4001
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Department of Physics & Astronomy, and Department of Computer ScienceLouisiana State University, Baton Rouge, LA 70803-4001
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Abstract

Molecular dynamics (MD) simulations of porous silica, in the density range 2.2 - 0.1 g/cm3, are carried out on a 41,472 particle system using two- and three-body interatomic potentials. Calculated results for fractal dimension and small-angle neutron scattering data are in good agreement with neutron scattering experiments. Results for structural correlations reveal crossovers from the short- to intermediate range (< 8 Å) and fractal to large-scale regime (10 ∼ 100 Å).

The MD program simulations are carried out on distributed-memory MIMD computers using a domain-decomposition algorithm. The algorithm employs the linked-celllist method and separable three-body force calculation. The force calculation is accelerated by the multiple-time-step method. The parallel algorithm is highly efficient (parallel efficiency = 0.974), as it involves only 3 % communication overhead.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 293: Symposium U – Solid State Ionics III , 1992 , 237
Copyright
Copyright © Materials Research Society 1993

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