APPLICATIONS OF MOLECULAR DYNAMICS SIMULATIONS TO SOL-GEL PROCESSING.

Steve Garofalini, H. Melman

Research output: Chapter in Book/Report/Conference proceedingConference contribution

9 Citations (Scopus)

Abstract

The molecular dynamics computer simulation technique has been used to study silicic acid and pyrosilicic acid molecules (H//4SiO//4 and H//6Si//2O//7, 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.

Original languageEnglish
Title of host publicationMaterials Research Society Symposia Proceedings
PublisherMaterials Research Soc
Pages497-505
Number of pages9
Volume73
ISBN (Print)0931837391
Publication statusPublished - 1986

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Garofalini, S., & Melman, H. (1986). APPLICATIONS OF MOLECULAR DYNAMICS SIMULATIONS TO SOL-GEL PROCESSING. In Materials Research Society Symposia Proceedings (Vol. 73, pp. 497-505). Materials Research Soc.