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Dynamics of Polyatomic Molecules in Porous Silica

  • A. Brodka (a1) and T.W. Zerda (a1)

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.

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Dynamics of Polyatomic Molecules in Porous Silica

  • A. Brodka (a1) and T.W. Zerda (a1)

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