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- Title
Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory.
- Authors
Roy, Dipankar; Kovalenko, Andriy
- Abstract
The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were modeled using a modified united-atom force field. The successful application of these solvation models in calculating ketone–water partition coefficients of a large number of solutes supports the validation and benchmarking reported here.
- Subjects
SOLVATION; KETONES; FREE energy (Thermodynamics); ORGANIC compounds; MOLECULAR dynamics
- Publication
J: Multidisciplinary Scientific Journal, 2021, Vol 4, Issue 4, p604
- ISSN
2571-8800
- Publication type
Article
- DOI
10.3390/j4040044