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

Fingerprint

Silicic Acid
Sol-gels
Molecular dynamics
Molecules
Silicates
Computer simulation
Processing
Orbital calculations
Acids
Molecular orbitals
Hydrates

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.

APPLICATIONS OF MOLECULAR DYNAMICS SIMULATIONS TO SOL-GEL PROCESSING. / Garofalini, Steve; Melman, H.

Materials Research Society Symposia Proceedings. Vol. 73 Materials Research Soc, 1986. p. 497-505.

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

Garofalini, S & Melman, H 1986, APPLICATIONS OF MOLECULAR DYNAMICS SIMULATIONS TO SOL-GEL PROCESSING. in Materials Research Society Symposia Proceedings. vol. 73, Materials Research Soc, pp. 497-505.
Garofalini S, Melman H. APPLICATIONS OF MOLECULAR DYNAMICS SIMULATIONS TO SOL-GEL PROCESSING. In Materials Research Society Symposia Proceedings. Vol. 73. Materials Research Soc. 1986. p. 497-505
Garofalini, Steve ; Melman, H. / APPLICATIONS OF MOLECULAR DYNAMICS SIMULATIONS TO SOL-GEL PROCESSING. Materials Research Society Symposia Proceedings. Vol. 73 Materials Research Soc, 1986. pp. 497-505
@inproceedings{0e2da3d55d8f405facb9d3798a38d316,
title = "APPLICATIONS OF MOLECULAR DYNAMICS SIMULATIONS TO SOL-GEL PROCESSING.",
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.",
author = "Steve Garofalini and H. Melman",
year = "1986",
language = "English",
isbn = "0931837391",
volume = "73",
pages = "497--505",
booktitle = "Materials Research Society Symposia Proceedings",
publisher = "Materials Research Soc",

}

TY - GEN

T1 - APPLICATIONS OF MOLECULAR DYNAMICS SIMULATIONS TO SOL-GEL PROCESSING.

AU - Garofalini, Steve

AU - Melman, H.

PY - 1986

Y1 - 1986

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0023012940&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0023012940&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:0023012940

SN - 0931837391

VL - 73

SP - 497

EP - 505

BT - Materials Research Society Symposia Proceedings

PB - Materials Research Soc

ER -