The polynomial path is introduced for the calculation of liquid state free energies. The well-characterized SPC, TIP4P, and MCY water models were used to demonstrate its efficiency, as well as its range of applicability in coqjunction with Monte Garlo computer simulations using thermodynamic integra
✦ LIBER ✦
Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations
✍ Scribed by Darvas, Mária; Jorge, Miguel; Cordeiro, M. Natalia D.S.; Jedlovszky, Pál
- Book ID
- 122852138
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 807 KB
- Volume
- 189
- Category
- Article
- ISSN
- 0167-7322
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