• 2546 Citations

Research output per year

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Personal profile


“By performing multiscale simulations I want to bring physical reality to the real-life phenomenology of polymers and solve important practical problems.”

Research profile

Dr Alexey Lyulin performs Multiscale Simulations of Polymer Dynamics at the Theory of Polymers and Soft Matter research group. The emphasis in his research is on atomic-scale modeling of macromolecules, including glasses, dendrimers, polymer nanocomposites and thin polymer films. But the main focus is - of course - on polymer dynamics and mechanics.

The fundamental insight generated by the multiscale computer simulations of Lyulin and his co-workers will help in developing new materials with improved ultimate properties. They apply their multi-scale computational approach for the study of

  • Glass transition and mechanical properties of amorphous polymers in a bulk and in thin films; 
  • Stability and toxicity of complexes of charged dendrimers and hyperbranched polymers with applications in linear polyelectrolytes and drugs for biomedical applications; 
  • Non-newtonian rheology of linear and hyperbranched polymers in hydrodynamic flows; and
  • Microstructure and macromechanics of polymer nanocomposites.

The Lyulin group aims at developing a long-standing research program in Eindhoven for multi-scale  computer simulations (from macro scale to nanoscale, in time and space) of polymer dynamics and mechanics.

Academic background

Alexey Lyulin studied Physics at St. Petersburg State University and obtained his PhD from the Institute of Macromolecular Compounds of the Russian Academy of Sciences in 1992. He has held postdoc positions with leading European simulations groups at the Université Libre de Bruxelles, the University of Bristol, the Max-Planck Institute of Polymer Research (Mainz), and the University of Leeds. In April 2000 he was appointed as a senior fellow of the Dutch Polymer Institute (Eindhoven) and obtained a tenure track position at Eindhoven University of Technology (TU/e). Since 2009 he is assistant professor at TU/e. In 2016 he was a visiting scientist at Stanford University with the group of Prof. C. Frank (Chemical Engineering department).

Affiliated with

  • Center for Computational Energy Research (CCER)
  • Institute for Complex Molecular Systems (ICMS)
  • Eindhoven Polymer Laboratories (EPL)
  • Eindhoven Multiscale Institute (EMI)
  • Dutch Research School of Theoretical Physics (DRSTP)

Research cooperation with

  • TU Twente
  • Aristotle University of Thessaloniki
  • University of Athens
  • Institute of Macromolecular Compounds, St. Petersburg
  • San Diego State University
  • Stanford University

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Research Output

  • 2546 Citations
  • 102 Article
  • 15 Conference contribution
  • 1 Report

Interfacial and topological effects on the glass transition in free-standing polystyrene films

Lyulin, A., Balabaev, N. K., Baljon, A. R. C., Mendoza, G., Frank, C. W. & Yoon, D. Y., 28 May 2017, In : Journal of Chemical Physics. 146, 20, p. 1-12 12 p., 203314.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
16 Citations (Scopus)
112 Downloads (Pure)

Molecular dynamics simulations of glassy polymers

Barrat, J. L., Baschnagel, J. & Lyulin, A. V., 2010, In : Soft Matter. 6, 15, p. 3430-3446

Research output: Contribution to journalArticleAcademicpeer-review

  • 175 Citations (Scopus)

    Time scales and mechanisms of relaxation in the energy landscape of polymer glass under deformation: direct atomistic modeling

    Lyulin, A. V. & Michels, M. A. J., 2007, In : Physical Review Letters. 99, 8, p. 085504-1/4 4 p.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 54 Citations (Scopus)
    145 Downloads (Pure)

    Molecular dynamics simulations of substrate hydrophilicity and confinement effects in capped nafion films

    Sengupta, S. & Lyulin, A. V., 7 Jun 2018, In : Journal of Physical Chemistry B. 122, 22, p. 6107-6119 13 p.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 6 Citations (Scopus)
    79 Downloads (Pure)

    Scale-dependent miscibility of polylactide and polyhydroxybutyrate: molecular dynamics simulations

    Glova, A. D., Falkovich, S. G., Dmitrienko, D. I., Lyulin, A. V., Larin, S. V., Nazarychev, V. M., Karttunen, M. & Lyulin, S. V., 23 Jan 2018, In : Macromolecules. 51, 2, p. 552-563 12 p.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 13 Citations (Scopus)
    129 Downloads (Pure)

    Press / Media

    Student theses

    Brownian dynamics simulation of charged and uncharged dendrimers

    Author: Evers, L., 30 Jun 2002

    Supervisor: Michels, M. (Supervisor 1) & Lyulin, A. (Supervisor 2)

    Student thesis: Master


    Brownian dynamics simulation of hyperbranched polymers

    Author: Mulder, T., 31 Aug 2003

    Supervisor: Michels, M. (Supervisor 1) & Lyulin, A. (Supervisor 2)

    Student thesis: Master


    Effect of the perception anisotropy on particles system describing the motion of pedestrian flows in corridors

    Author: Gulikers, L., 2012

    Supervisor: Lyulin, A. (Supervisor 1) & Muntean, A. (Supervisor 2)

    Student thesis: Bachelor


    Emergent plasticity in glassy and polymer-like materials: failure patterns and avalance statistics

    Author: de Caluwé, E., 30 Apr 2008

    Supervisor: Michels, M. (Supervisor 1), Utz, M. (External person) (Supervisor 2) & Lyulin, A. (Supervisor 2)

    Student thesis: Master


    Molecular dynamics simulation of atactic polystyrene using an all-atom model within materials studio

    Author: de Groot, J., 31 Dec 2002

    Supervisor: Michels, M. (Supervisor 1) & Lyulin, A. (Supervisor 2)

    Student thesis: Master