Department of Physical Chemistry
Computer Simulation Group
GROUP MEMBERS
- VladimirV. Sizov, Associate Professor
- AlexandrA. Vanin, SeniorLecturer
- AnastasiaA. Sizova, Associate Professor
- TroyanaKissler, MasterStudent
- Mstislav Kirillov, Undergraduate Student (4th year)
- Mikhail Zolenko, Undergraduate Student (4th year)
- Ilya Yevskyukov, Undergraduate Student (3rd year)
RESEARCH
- Adsorptionanddiffusion of gases in porous media
- Structure and stability of gas hydrates
- Interfacial tension at the liquid/liquid interface in the presence of surfactants
- Computer simulationofpulmonarysurfactants
- Aggregationinimmiscibleliquidsatsolidsurfaces
- Photophysicalpropertiesofluminescent metal complexes
- Electronicstructureandredoxpropertiesofcoordination polymers
CURRENT PROJECTS
- 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)
SELECTED PUBLICATIONS
- N.V.Pokhvishcheva, A.A.Vanin, M.A.Vovk, M.A.Peshkova, A.V.Ievlev. Application of pfg NMR diffusometry to study diffusion and ionization phenomena in plasticized polymeric membranes doped with ionic liquids. Journal of Molecular Liquids, 2024, Vol.403, 124874.
- K.V.Nikiforova, A.A.Vanin, P.Korchak, E.A.Safonova, A.I.Victorov. Modeling osmotic coefficients in aqueous solutions of 1-alkyl-3-methylimidazolim halides: A theory that reflects the electrical structure of ions and ePC-SAFT. Journal of Chemical Engineering Data, 2024, ASAP Article.
- S.Petrovskii, A.Paderina, A.Sizova, E.Grachova. Homoleptic alkynylphosphonium Au(I) complexes as push–pull phosphorescent emitters. Inorganic Chemistry, 2023, Vol.62(13), 5123-5133
- E.V.Alekseeva, A.A.Vereshchagin, M.V.Novozhilova, N.A.Panjwani, J.V.Novoselova, D.A.Lukyanov, E.V.Beletskii, J.Behrends, V.V.Sizov, O.V.Levin. Uncovering the mechanism of water-promoted electrochemical degradation of NiSalen polymers. Journal of Electroanalytical Chemistry, 2023, Vol. 935, 117310.
- D.A.Lukyanov, V.V.Sizov, A.I.Volkov, E.V.Beletskii, A.N.Yankin, E.V.Alekseeva, O.V.Levin. Tuning the charge transport in nickel salicylaldimine polymers by the ligand structure. Molecules, 2022, Vol. 27(24), 8798.
- S.Petrovskii, A.Senchukova, V.Sizov, A.V.Paderina, M.Luginin, E.Abramova, E.V.Grachova. Efficient photoswitchable organometallic complexes with azobenzene and stilbene units: the case of Au(I). Molecular Systems Design & Engineering, 2022, Vol. 7, 1249-1262.
- S.Hrom, V.V.Sizov, O.V.Levin, A.Laaksonen. Assembly of [Ni(Schiff)] Films on an Inert Surface: A Multiscale Computational Study. Journal of Physical Chemistry C, 2021, Vol. 125, 2926-2937.
- S.O.Slavova, A.A.Sizova, V.V.Sizov. Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: assessment of surface effects and evaluation of bulk-like properties. Physical Chemistry Chemical Physics, 2020, Vol. 22, 22529-22536.
- I.V.Kopanichuk, A.S.Berezhnaya, A.A.Sizova, A.A.Vanin, V.V.Sizov, E.N.Brodskaya. The shape of the liquid-liquid interface for oil/water mixtures in slit pores. Colloids & Surfaces A, 2020, Vol. 601, 124884.
- A.Yu.Gitlina, A.Surkova, M.V.Ivonina, V.V.Sizov, S.K.Petrovskii, A.Legin, G.L.Starova, I.O.Koshevoy, E.V.Grachova, D.O.Kirsanov. CyclometalatedIr(III) complexes as tuneable multiband light sources for optical multisensor systems: feasibility study. Dyes & Pigments, 2020, 108428.