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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
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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

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