Hostname: page-component-7bb8b95d7b-s9k8s Total loading time: 0 Render date: 2024-09-12T12:17:17.889Z Has data issue: false hasContentIssue false
  • English
  • Français

Dynamics of Polyatomic Molecules in Porous Silica

Published online by Cambridge University Press:  26 February 2011

A. Brodka  and
T.W. Zerda
A. Brodka
Affiliation:
Texas Christian University, Physics Department, P.O. Box 32915, Fort Worth, Texas 76129
T.W. Zerda
Affiliation:
Texas Christian University, Physics Department, P.O. Box 32915, Fort Worth, Texas 76129
Get access

Abstract

The liquid-solid phase transition of cyclohexane in small pores of sol-gel glass is studied by computer simulation. A cavity model is obtained by placing silica clusters at the corners of a cubic box. A molecule inside the cavity is approximated by an assembly of six Lennard-Jones (LJ) potentials. Translational and rotational motions of C6H12 are studied in the temperature range from 190 K to 333 K. Supercooling is observed and the freezing temperature is depressed in comparison to the bulk phase.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 81
Copyright
Copyright © Materials Research Society 1992

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Awschalom, D.D. and Warnock, J., in Molecular Dynamics in Restricted Geometries, edited by Klafter, J. and Drake, J.M. (Willey, New York, 1989) pp. 351–369.Google Scholar
2. Dore, J.C., Dunn, M., Hasebe, T., and Strange, J.H., Colloids and Surfaces 36, 199 (1989).Google Scholar
3. Jackson, C.L. and McKenna, G.B., J. Chem. Phys. 29, 9002 (1990).Google Scholar
4. Mu, R. and Malhotra, V.M., Phys. Rev. B 44, 4296 (1991).Google Scholar
5. Brodka, A. and Zerda, T.W., Mol. Phys., in press.Google Scholar
6. Feuston, B.P. and Garofalini, S.H., J. Chem. Phys. B2, 5818 (1988).Google Scholar
7. Brodka, A. and Zerda, T.W., J. Chem. Phys. 95 3710 (1991).CrossRefGoogle Scholar