Мультимасштабное моделирование молекулярных систем

О группе:

Научный руководитель: кандидат химических наук, доктор физико-математических наук Будков Юрий Алексеевич

 

Основные направления научной деятельности:

Разработка методов теории самосогласованного поля и теории классического функционала плотности для моделирования молекулярных жидкостей в объеме и на границах раздела фаз.

Применение теории самосогласованного поля к моделированию растворов электролитов, ионных жидкостей и растворов макромолекул.

Применение теории классического функционала плотности к моделированию жидкостей и газов в условиях ограниченной геометрии нанопор.

Применение методов классической молекулярной динамики и квантовой химии к моделированию молекулярных жидкостей в объеме и на границах раздела фаз.

 

Методы исследования:

Теория самосогласованного поля

Теория классического функционала плотности

Классическая молекулярная динамика

Методы квантовой химии

Заведующий отделом
Доктор физико-математических наук, Кандидат химических наук
Научный сотрудник
Кандидат химических наук
Старший научный сотрудник
Кандидат химических наук

Основные публикации:

1. Budkov Y. A statistical field theory of salt solutions of ’hairy’ dielectric particles // Journal of  Physics: Condensed Matter. 2020. Vol. 32. No. 5. P. 055101-1-055101-8.

2. Kalikin N., Kurskaya M., Ivlev D., Krestyaninov M., Oparin R., Kolesnikov A., Budkov Y., Idrissi A., Kiselev M. Carbamazepine solubility in supercritical CO2: a comprehensive study // Journal of Molecular Liquids. 2020. Vol. 311. P. 113104.

3. Kolesnikov A., Budkov Y., Gor G. Y. Density Functional Theory Model for Adsorption-Induced Deformation of Mesoporous Materials with Nonconvex Pore Geometry // Journal of Physical Chemistry C. 2020. Vol. 124. No. 37. P. 20046-20054.

4. Brilliantov N., Rubi J. M., Budkov Y. Molecular fields and statistical field theory of fluids. Application to interface phenomena // Physical Review E - Statistical, Nonlinear, and Soft Matter  Physics. 2020. Vol. 101. No. 4. P. 042135-1-042135-7.

5. Budkov Y., Kolesnikov A. Nonlocal density functional theory of water taking into account manybody dipole correlations: Binodal and surface tension of 'liquid-vapour' interface // Journal of Physics: Condensed Matter. 2020. Vol. 32. No. 36. P. 365001.

6. Budkov Y. Statistical field theory of ion–molecular solutions // Physical Chemistry Chemical Physics. 2020. Vol. 22. P. 14756-14772.

7. Budkov Y., Sergeev A. V., Zavarzin S., Kolesnikov A. Two-component Electrolyte Solutions with Dipolar Cations on a Charged Electrode: Theory and Computer Simulations // The Journal of Physical Chemistry C. 2020. Vol. 124. No. 30. P. 16308-16314.

8. Kolesnikov A., Budkov Y., Mollmer J., Kiselev M., Glaser R. Metal-Organic Framework Breathing in Electric Field: A Theoretical Study // The Journal of Physical Chemistry C. 2019. Vol. 123. No. 16. P. 10333-10338.

9. Gurina D., Budkov Y., Kiselev M. Molecular Dynamics Study of the Swelling of Poly(methyl methacrylate) in Supercritical Carbon Dioxide // Materials. 2019. Vol. 12. No. 20. P. 3315.

10. Budkov Y. Nonlocal statistical field theory of dipolar particles forming chain-like clusters // Journal of Molecular Liquids. 2019. Vol. 276. P. 812-818.

11. Budkov Y., Kolesnikov A., Ivlev D., Kalikin N., Kiselev M. Possibility of pressure crossover prediction by classical DFT for sparingly dissolved compounds in scCO2 // Journal of Molecular Liquids. 2019. Vol. 276. P. 801-805.

12. Budkov Y. Reply to Comment on ‘Nonlocal statistical field theory of dipolar particles in electrolyte solutions’ // Journal of Physics: Condensed Matter. 2019. Vol. 31. P. 078002-078003.

13. Budkov Y. Statistical theory of fluids with a complex electric structure: Application to solutions of soft-core dipolar particles // Fluid Phase Equilibria. 2019. Vol. 490. P. 133-140.

14. Gordievskaya Y., Budkov Y., Kramarenko E. An interplay of electrostatic and excluded volume interactions in the conformational behavior of a dipolar chain: theory and computer simulations // Soft Matter. 2018. Vol. 14. P. 3232-3235.

15. Kolesnikov A., Georgi N., Budkov Y., Mollmer J., Adolphs J., Hoffman J., Glaser R. Effects of Enhanced Flexibility and Pore Size Distribution on Adsorption-Induced Deformation of Mesoporous Materials // Langmuir. 2018. Vol. 34. No. 25. P. 7575-7584.

16. Budkov Y., Kiselev M. Flory-type theories of polymer chains under different external stimuli // Journal of Physics: Condensed Matter. 2018. Vol. 30. No. 4. P. 1-20.

17. Budkov Y., Kolesnikov A. Models of the Conformational Behavior of Polymers in Mixed Solvents / Пер. с рус. // Polymer Science - Series C. 2018. Vol. 60. No. Supplement 1. P. 148- 159.

18. Budkov Y. Nonlocal statistical field theory of dipolar particles in electrolyte solutions // Journal of Physics: Condensed Matter. 2018. Vol. 30. No. 34. P. 1-9.

19. Budkov Y., Kolesnikov A., Goodwin Z., Kiselev M., Kornyshev A. Theory of electrosorption of water from ionic liquids // Electrochimica Acta. 2018. Vol. 284. P. 346-354.

20. Budkov Y., Kolesnikov A., Kalikin N. Polymer chain collapse induced by many-body dipole correlations // The European Physical Journal E - Soft Matter. 2017. Vol. 40. No. 47. P. 1-8.

21. Kolesnikov A., Uhlig H., Mollmer J., Adolphs J., Budkov Y., Georgi N., Enke D., Glaser R. Pore size distribution of MCM-41-type silica materials from pseudomorphic transformation – A minimal input data approach based on excess surface work // Microporous and Mesoporous Materials. 2017. Vol. 240. P. 169-177.

22. Budkov Y., Kolesnikov A. Statistical description of co-nonsolvency suppression at high pressures // Soft Matter. 2017. Vol. 13. P. 8362-8367.

23. Kolesnikov A., Budkov Y., Basharova E., Kiselev M. Statistical theory of polarizable target compound impregnation to a polymer coil under the influence of electric field // Soft Matter. 2017. Vol. 13. P. 4363-4369 .

24. Brilliantov N., Budkov Y., Seidel C. Theoretical and numerical analysis of nano-actuators based on grafted polyelectrolytes in electric field // Faraday Discussions. 2017. Vol. 199. P. 487-510.

25. Budkov Y., Kolesnikov A., Kalikin N., Kiselev M. A statistical theory of coil-to-globule-to-coil transition of a polymer chain in a mixture of good solvents // EPL. 2016. Vol. 114. P. 46004-1- 46004-6.

26. Brilliantov N., Budkov Y., Seidel C. Generation of mechanical force by grafted polyelectrolytes in an electric field // Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 2016. Vol. 93. P. 032505-1-032505-15.

27. Budkov Y., Brilliantov N., Seidel C. Generation of mechanical force by grafted polyelectrolytes in an electric field: application to polyelectrolyte-based nano-devices // Philosophical  Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 2016. Vol. 374. P. 20160143-20160155.

28. Budkov Y., Kolesnikov A. On a new application of the path integrals in polymer statistical physics // Journal of Statistical Mechanics: Theory and Experiment. 2016. Vol. 2014. P. 1-12.

29. Budkov Y., Kolesnikov A., Kiselev M. On the theory of electric double layer with explicit account of a polarizable cosolvent // The Journal of Chemical Physics. 2016. Vol. 144. No. 18. P. 184703-1-184703-8.

30. Budkov Y., Kolesnikov A. Polarizable polymer chain under external electric field: Effects of many-body electrostatic dipole correlations // The European Physical Journal E - Soft Matter. 2016. Vol. 39. No. 11. P. 110-114.

31. Fedorova I.V., Safonova L.P. Influence of cation size on the structural features and interactions in tertiary alkylammonium trifluoroacetates. A density functional theory investigation // J. Phys. Chem. A. 2018. Vol. 122 (27). P. 5878-5885.

32. Fedorova I.V., Safonova L.P. The nature of the interactions in triethanolammonium - based ionic liquids. A quantum chemical study // J. Phys. Chem. A. 2018. Vol. 122 (18). P. 4562-4570.

33. Fedorova I.V., Safonova L.P. Ab initio investigation of the interionic interactions in triethylammonium - based protic ionic liquids: the role of anions in the formation of ion pairs and hydrogen bonded structure // J. Phys. Chem. A. 2019. Vol. 123 (1). P. 293-300.

34. Fedorova I.V., Safonova L.P. Quantum chemical modeling of the structure and H-bonding in triethanolammonium-based protic ionic liquids with sulfonic acids // J. Phys. Chem. A. 2019. Vol. 123 (17). P. 3735-3742.

35. Shmukler L.E., Fedorova I.V., Gruzdev M.S., Safonova L.P. Triethylamine-based salts: protic ionic liquids or molecular complexes? // J. Phys. Chem. B. 2019. Vol. 123 (50). P. 10794-10806.

36. Fadeeva Yu.A., Fedorova I.V., Krestyaninov M. A., Safonova L. P. Structural characterization of H3PO3 and H3PO4 acids solutions in DMF: Spectral analysis and CPMD simulation // J. Mol. Liq. 2020. Vol. 300. P. 112342 (1-11).

37. Fedorova I.V., Safonova L.P. Ion Pair Structures and Hydrogen Bonding in RnNH4-n Alkylammonium Ionic Liquids with Hydrogen Sulfate and Mesylate Anions by DFT Computations // J. Phys. Chem. A. 2020. Vol. 124 (16). P. 3170-3179.

38. Gurina D.L., Antipova M.L., Odintsova E.G., Petrenko V.E. The study of peculiarities of parabens solvation in methanol-and acetone-modified supercritical carbon dioxide by computer simulation // Journal of Supercritical Fluids. 2017. V. 126. P. 47-54.

39. Gurina D.L., Odintsova E.G., Golubev V.A., Antipova M.L., Petrenko V.E. Features of solvation of phenolic acids in supercritical carbon dioxide modified by methanol and acetone // Journal of Supercritical Fluids. 2017. V. 124. P. 50-56.

40. Gurina D.L., Antipova M.L., Odintsova E.G., Petrenko V.E. Solvation of para-hydroxybenzoic acid and its esters (methylparaben, propylparaben) in supercritical carbon dioxide. Computer simulation // Journal of Supercritical Fluids. 2017. V. 120. P. 59-64.

41. Gurina D.L., Antipova M.L., Odintsova E.G.,  Petrenko V.E. Selective solvation in cosolvent-modified supercritical carbon dioxide on the example of hydroxycinnamic acids. The role of cosolvent self-association // Journal of Supercritical Fluids. 2018. V. 139. P. 19-29.

42. Krestyaninov M.A., Odintsova E.G., Kolker A.M., Kiselev M.G. The structure of water–аcetamide hydrogen bonded complexes. Quantum chemical analysis // Journal of Molecular Liquids. 2018. V. 264. P. 343-351.

43. Borovkov N.Y., Odintsova E.G., Petrenko V.E., Kolker A.M. Amine-assisted solubilization of unsubstituted zinc phthalocyanine for film deposition purposes // RSC Advances. 2019. V. 9. N 58. P. 33969-33975.

44. Гурина Д.Л., Антипова М.Л., Одинцова Е.Г., Петренко В.Е. Водородносвязанные комплексы п-гидробензойной кислоты и ее производных с полярным сорастворителем в среде сверхкритического диоксида углерода // Журнал физической химии. 2019. Т. 93. №. 5. С. 700-707.

45. Antipova M.L., Petrenko V.E., Odintsova E.G., Bogdan T.V. Study of solvation of substituted propylbenzene in ethanol-water solutions under subcritical conditions by molecular dynamics // Journal of Supercritical Fluids. 2020. V. 155. P. 104649.