Calculating Entropies of Large Molecules in Aqueous Phase

Oliver J. Conquest, Tanglaw Roman, Aleksei Marianov, Alena Kochubei, Yijao Jiang, Catherine Stampfl

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)7753-7771
Number of pages19
JournalJournal of Chemical Theory and Computation
Volume17
Issue number12
DOIs
Publication statusPublished - 14 Dec 2021

Bibliographical note

Funding Information:
The authors acknowledge financial support from the Australian Research Council and The University of Sydney Nano Institute, Grand Challenge, CO Zero. They acknowledge computational support from the National Computational Infrastructure and access to computing resources. Finally, they acknowledge scientific and technical support provided by the Sydney Informatics Hub and access to the Artemis High-Performance Computing Facility at the University of Sydney. 2

Publisher Copyright:
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Keywords

  • Calculating Entropies
  • Large Molecules
  • Aqueous Phase

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