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Multiscale computer modeling of polymer composites and nanocomposites based on them

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Head of the group:
D.Sc., deputy head of IMC RAS

Sergey V. Lyulin 
e-mail: s.v.lyulin at gmail.com
tel. +7(812)328-56-01

Scientific area:

  • The structural, thermal and mechanical properties of heat-resistant polymers and composites based on them
  • The polymeric nanocomposite reinforced with carbon nanoparticles
  • Polylactic biocomposites
  • Polymer nanocomposites for polymer organic solar cells

Research methods: 

  • Quantum chemistry
  • Molecular dynamics
  • Method of self-consistent field
  • Experimental study of the mechanical properties of polymer samples

Cooperation:

  • Laboratory of Theory and simulation of polymer systems IMC RAS
  • Laboratory PolyCompLab IMC RAS (polycomplab.org, polycomplab.ru)
  • Dutch Polymer Institute (DPI)
  • Department of Physics of Polymers and Crystals Physics Department of MSU
  • Supercomputer complex of the Moscow State University “Lomonosov” SKIF MSU ‘Chebyshev’
  • Kurchatov Institute
  • Eindhoven University of Technology (TUE), Netherlands
  • University of Thessaloniki (Greece)
  • University of Perugia (Italy)
  • The European Centre for Nanostructured Polymers (ECNP, Madrid, Spain)

Group members:

  • Lyulin Sergey Vladimirovich (Ph.D., associate professor)
  • Merkuryeva Anna A. (Ph.D., associate professor)
  • Glova Artem (postgraduate)
  • Evgeny Serebryakov (postgraduate)
  • Borzdun Natalia (undergraduate student)

Main publications:

  1. S.V. Larin, S.G. Falkovich, V.M. Nazarychev, A.A. Gurtovenko, A.V. Lyulin, S.V. Lyulin. Molecular-dynamics simulation of polyimide matrix pre-crystallization near the surface of a single-walled carbon nanotube. RSC Adv., 2014, 4(2), 830-844.
  2. S.V. Lyulin, S.V. Larin, A.A. Gurtovenko, V.M. Nazarychev, S.G. Falkovich, V.E. Yudin, V.M. Svetlichnyi, I.V. Gofman, A.V. Lyulin. Thermal Properties of Bulk Polyimides: Insights from Computer Modeling versus Experiment. Soft Matter, 2014, 10(8), 1224-1232.
  3. S.Falkovich, S.Lyulin, V.Nazarychev, S.Larin, A.Gurtovenko, N. Lukasheva, A. Lyulin. Influence of the electrostatic interactions on the thermophysical properties of polyimides: molecular-dynamics simulations. Journal of Polymer Science, Part B: Polymer Physics, 2014, 52(9), 640–646 . 3
  4. С.Г. Фалькович, С.В. Ларин, В.М. Назарычев, И.В. Волгин, А.А. Гуртовенко, А.В. Люлин, С.В. Люлин. Компьютерное моделирование теплостойких полиимидов ULTEM™ и EXTEM™ с использованием силовых полей Gromos53a6 и Amber99. Высокомолекулярные соединения А, 2014, том 56, № 4, с. 478–488.
  5. S. G. Falkovich, S. V. Larin, A. V. Lyulin, V. E. Yudin, J. M. Kenny, S. V. Lyulin. Influence of the carbon nanofiller surface curvature on the initiation of crystallization in thermoplastic polymers RSC Adv., 2014, 4, 48606-48612. on-line
  6. S.V. Lyulin, A.A. Gurtovenko, S.V. Larin, V.M. Nazarychev, A.V. Lyulin. Microsecond Atomic-Scale Molecular Dynamics Simulations of Polyimides. Macromolecules, 2013, 46(15), 6357-6363.
  7. В.М. Назарычев, С.В. Ларин, Н.В. Лукашева, А.Д. Глова, С.В. Люлин. Оценка характерного времени уравновешивания блочных полиимидов в полноатомном компьютерном моделировании. Высокомолекулярные соединения А, 2013, Т. 55, № 9, 1193–1200.