Free energy calculations of small molecules in dense amorphous polymers. Effect of the initial guess configuration in molecular dynamics studies

Abstract

The excess free energy of small molecules in the amorphous polymers poly~ethylene! and poly~dimethylsiloxane! was calculated, using the test-particle-insertion method. The method was applied to polymer configurations obtained from molecular dynamics simulations with differently prepared initial guess configurations. It was found that the calculated… (More)

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@inproceedings{Vegt1996FreeEC, title={Free energy calculations of small molecules in dense amorphous polymers. Effect of the initial guess configuration in molecular dynamics studies}, author={Nico F. A. van der Vegt and W. J. Briels and Heiner Strathmann}, year={1996} }