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Calculating Entropies of Large Molecules in Aqueous Phase
- Source :
- Journal of Chemical Theory and Computation. 17:7753-7771
- Publication Year :
- 2021
- Publisher :
- American Chemical Society (ACS), 2021.
-
Abstract
- Entropy benchmarking of different sized molecules in aqueous phase is carried out for known solvation models, where we compare geometry and solvation cavity packing parameters, which allows us to improve the accuracy of the obtained entropy values using empirical corrections. A comparison of solvation entropy models is conducted for a benchmarking set of 56 molecules, showing how an accurate description of cavitation entropy and its hindrance on other entropy values is important for large-sized solute molecules. Finally, we compare reaction free energies with entropies calculated using the most accurate solvation model considered, where we demonstrate a significant improvement in the accuracy relative to experimental values.
- Subjects :
- Materials science
010304 chemical physics
Aqueous two-phase system
Solvation
Thermodynamics
Solvation model
010402 general chemistry
01 natural sciences
0104 chemical sciences
Computer Science Applications
Entropy (classical thermodynamics)
Cavitation
0103 physical sciences
Molecule
Free energies
Physics::Chemical Physics
Physical and Theoretical Chemistry
Subjects
Details
- ISSN :
- 15499626 and 15499618
- Volume :
- 17
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation
- Accession number :
- edsair.doi.dedup.....2255b630d93c4c82668ef02ced8ecd4e