A comparison of the properties of 2,2,2-trifluoroethanol and 2,2,2-trifluoroethanol/water mixtures using different force fields

@inproceedings{Chitra2001ACO,
  title={A comparison of the properties of 2,2,2-trifluoroethanol and 2,2,2-trifluoroethanol/water mixtures using different force fields},
  author={Rajappa Chitra and Paul James Smith},
  year={2001}
}
It is necessary to evaluate the quality of a force field by comparison with known experimental properties before it can be used with confidence in a simulation. Here, such a study is reported for pure 2,2,2-trifluoroethanol (TFE) solutions and for TFE/water mixtures at two different compositions. Six literature force fields were examined using molecular dynamics simulations. It is found that none of the currently available force fields describe all the properties of pure liquid TFE. The models… CONTINUE READING

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