Department of Physical Chemistry

Computer Simulation Group


  • Prof. Elena N. Brodskaya (Leading Researcher)
  • Dr. Alexander A. Vanin (Associate Professor)
  • Dr. Igor Yu. Gotlib (Associate Professor)
  • Ilia V. Kopanichuk (Assistant Lecturer)
  • Dr. Vladimir V. Sizov (Associate Professor)
  • Dr. Anastasiya A. Sizova (Assistant Lecturer)


  • computational studies of adsorption and diffusion in porous systems using Monte Carlo and molecular dynamics simulations
  • molecular simulation of micellar systems and surfactant solutions
  • structure and stability of gas hydrates
  • simulation of ionic diffusion in solid ionic conductors
  • quantum chemical calculations for complexes of d- and f-elements


  • Separation of gas mixtures by membranes based on carbonaceous mesoporous materials (supported by the Russian Foundation for Basic Research, grant no. 19-03-01051-a)
  • Molecular simulation of multi-component gas hydrates (supported by the Russian Foundation for Basic Research, grant no. 18-03-00654-a)
  • Simulation of molecular mobility of petroleum-like systems in porous media in the presence of water and surfactants (supported by the Russian Foundation for Basic Research, grant no. 18-03-01238-a)


  1. I.V.Kopanichuk, E.A.Vedenchuk, A.S.Koneva, A.A.Vanin. Structural properties of Span 80/Tween 80 reverse micelles by molecular dynamics simulations. J.Phys.Chem.B, 2018, Vol. 122(33), 8047-8055.
  2. I.V.Kopanichuk, A.A.Vanin, E.N.Brodskaya. Disjoining pressure and structure of a fluid confined between nanoscale surfaces. Colloids & Surfaces A, 2017, Vol. 527, 42-48.
  3. A.A.Sizova, V.V.Sizov, E.N.Brodskaya. Diffusion of CO2/CH4 mixture in wet SBA-15 and CMK-5. Colloids & Surfaces A, 2017, Vol. 524, 87-95.
  4. A.A.Vanin, E.N.Brodskaya. Simulation study of influence of component polarizability on the properties of the electric double layer of an ionic micelle. Colloids & Surfaces A, 2017, Vol. 522, 58-65.
  5. I.Yu.Gotlib, I.K.Malov, A.I.Victorov, M.A.Voznesenskiy. "Association equilibrium for cross-associating chains in a good solvent: crowding and other nonideality effects". J.Phys.Chem.B, 2016, Vol. 120(29), 7234-7243.
  6. E.N.Brodskaya, A.A.Vanin. Effect of water on the local electric potential of simulated ionic micelles. J.Chem.Phys., 2015, Vol. 143, 044707.
  7. A.A.Sizova, V.V.Sizov, E.N.Brodskaya. Adsorption of CO2/CH4 and CO2/N2 mixtures in SBA-15 and CMK-5 in the presence of water: A computer simulation study. Colloids & Surfaces A, 2015, Vol. 474, 76-84.