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

@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 Matthias Wessling and Heiner Strathmann},
  year={1996}
}
The excess free energy of small molecules in the amorphous polymers poly ~ethy ene! 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 solubility coefficients strongly depend on the quality of the initial guess configuration. Slow compression of dilute systems, during which process… CONTINUE READING