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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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References

1. Karch, J., Birringer, R., and Gleiter, H., Nature 330, 556 (1987).Google Scholar
2. Fricke, J., J. Non-Cryst. Solids 121, 188 (1990).Google Scholar
3. Rapaport, D. C., Comput. Phys. Commun. 62, 217 (1991).Google Scholar
4. Streett, W. B. and Tildesley, D. J., 35, 639 (1978).Google Scholar
5. Allen, M. P. and Tildesley, D. J., Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).Google Scholar
6. Frenkel, D., in Simple Molecular Systems at Very High Density, eds. Polian, A. and Loubeyre, P. (Plenum, New York, 1989), p. 411.Google Scholar
7. Vashishta, P., Kalia, R. K., Rino, J. P., and Ebbsjbi, I, Phys. Rev. B 41, 12197 (1990).Google Scholar
8. Kieffer, J. and Angell, C. A., J. Non-Cryst. Solids 106, 336 (1988).Google Scholar
9. Vacher, R., Woignier, T., Pelous, J., and Courtens, E., Phys. Rev. B 37, 6500 (1986); R. Vacher, T. Woignier, J. Phalippou, and J. Pelous, J. Non-Cryst. Solids 106, 161 (1988).Google Scholar