The Optimality and Accuracy of Computer Calculations of the Gibbs Free Energy of Hydration of Molecules in the Continuum Models of Solvation

  • К.М. Шеповалов Altai State University (Barnaul, Russia) Email: shepovalov.kirill@mail.ru
  • О.А. Маслова Altai State University (Barnaul, Russia) Email: maslova_o.a@mail.ru
  • С.А. Безносюк Altai State University (Barnaul, Russia) Email: bsa1953@mail.ru
  • М.С. Жуковский Polzunov Altai State Technical University (Barnaul, Russia) Email: zhukovsky@list.ru
  • Т.М. Жуковская Polzunov Altai State Technical University (Barnaul, Russia) Email: zhukovsky@list.ru
DOI_disc_logo https://doi.org/10.14258/izvasu(2019)1-08
Keywords: condensed matter physics, continual solvation models, density functional method, Hartree - Fock method, computer simulation, free energy of dissolution, hydration of organic molecules

Abstract

  In this paper, computer simulations of dissolving some small organic molecules: methanol (CH3OH), ethanol (CH5OH), acetamide (H3CC(O)NH2), methanethiol (CH3SH), methylamine (CH3NH2), chloromethane (CH3Cl) in water and calculations of the Gibbs free energy of hydration are performed. Calculations of the free energy of hydration are carried out within the framework of two well-known continuum solvation models: Solvation Model of Density (SMD) and Conductor-like Polarizable Continuum Model (CPCM). The quantum-mechanical part of the calculations is performed by the method of the hybrid density functional b3lyp and the restricted Hartree-Fock method. A comparative assessment of the accuracy and timing of calculations using different methods has been carried out. The versatility, high accuracy, and low consumption of calculation time using the SMD in a frame of the density functional method b3lyp are shown. In comparison with experimental data, errors of the values of the free Gibbs energy of dissolution of molecules in water are not exceeded 20 percent. The two modified CPCM models demonstrate worse results regarding accuracy and time consumption than the SMD approach. In this case, the restricted Hartree-Fock method turns out to be preferable compared to the density functional method b3lyp.

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Author Biographies

К.М. Шеповалов, Altai State University (Barnaul, Russia)
студент химического факультета  
О.А. Маслова, Altai State University (Barnaul, Russia)

кандидат физико-математических наук, доцент кафедры физической и неорганической химии

С.А. Безносюк, Altai State University (Barnaul, Russia)
доктор физико-математических наук, профессор, заведующий кафедрой физической и неорганической химии  
М.С. Жуковский, Polzunov Altai State Technical University (Barnaul, Russia)
кандидат химических наук, доцент кафедры информационных систем в экономике  
Т.М. Жуковская, Polzunov Altai State Technical University (Barnaul, Russia)

кандидат физико-математических наук, доцент кафедры общей и экспериментальной физики

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Published
2019-03-06
How to Cite
Шеповалов К., Маслова О., Безносюк С., Жуковский М., Жуковская Т. The Optimality and Accuracy of Computer Calculations of the Gibbs Free Energy of Hydration of Molecules in the Continuum Models of Solvation // Izvestiya of Altai State University, 2019, № 1(105). P. 56-59 DOI: 10.14258/izvasu(2019)1-08. URL: http://izvestiya.asu.ru/article/view/%282019%291-08.
Issue
No 1(105) (2019): Izvestiya of Altai State University
Section
Физика

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