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Thermodynamics of cavity formation in different solvents: Enthalpy, entropy, and the solvophobic effects

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dc.contributor.author Magsumov T.
dc.contributor.author Sedov I.
dc.date.accessioned 2022-02-09T20:33:02Z
dc.date.available 2022-02-09T20:33:02Z
dc.date.issued 2021
dc.identifier.issn 0167-7322
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/168938
dc.description.abstract For a long time thermodynamics of cavity formation in non-aqueous solvents remained virtually unexplored. We evaluated the entropic and enthalpic contributions into the Gibbs free energy of cavity formation in 22 structurally different organic solvents and water at 298 K. The calculations were carried out using 50–100 ns long molecular dynamics trajectories of solvents and Widom test particle insertion method with up to 1011 insertions per trajectory. It is shown that protic solvents with three-dimensional hydrogen bond networks, namely water, formamide, glycerol, ethylene glycol, propylene glycol, and diethylene glycol, behave differently from other considered solvents. They are characterized with lower values of the entropy of cavity formation than other considered solvents, which also leads to the higher Gibbs free energies. Water has a particularly low entropy as well as the lowest enthalpy of cavity formation at room temperature. We point out the similar tendencies observed for the thermodynamic functions of the cavities and solvation of real molecules in the considered solvents using entropy vs enthalpy and Gibbs free energy vs enthalpy plots. The cavity term governs the difference in solvation properties of protic hydrogen-bonded and aprotic solvents giving rise to the hydrophobic and more general solvophobic effects.
dc.relation.ispartofseries Journal of Molecular Liquids
dc.title Thermodynamics of cavity formation in different solvents: Enthalpy, entropy, and the solvophobic effects
dc.type Article
dc.relation.ispartofseries-volume 331
dc.collection Публикации сотрудников КФУ
dc.source.id SCOPUS01677322-2021-331-SID85101613610


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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