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Applications of Molecular Dynamics Simulations to Sol-Gel Processing

Published online by Cambridge University Press:  28 February 2011

S. H. Carofalini  and
H. Melman
S. H. Carofalini
Affiliation:
Department of Ceramics, Rutgers University, Piscataway, NJ 08854
H. Melman
Affiliation:
Department of Ceramics, Rutgers University, Piscataway, NJ 08854
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Abstract

The molecular dynamics computer simulation technique has been used to study silicic acid and pyrosilicic acid molecules (H4 SiO4 and H6 Si 2 O7, respectively). The structure of the simulated molecules are compared to those found by molecular orbital calculations as well as structures inferred from silicate hydrates. The potentials used to simulate the molecules were also used in simulations of bulk silicates and compared with experimental data. Results indicate good correlation.

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Articles
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MRS Online Proceedings Library (OPL) , Volume 73: Symposium H – Better Ceramics Through Chemistry II , 1986 , 497
Copyright
Copyright © Materials Research Society 1986

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References

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