Materials Map

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The Materials Map is an open tool for improving networking and interdisciplinary exchange within materials research. It enables cross-database search for cooperation and network partners and discovering of the research landscape.

The dashboard provides detailed information about the selected scientist, e.g. publications. The dashboard can be filtered and shows the relationship to co-authors in different diagrams. In addition, a link is provided to find contact information.

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The Materials Map is still under development. In its current state, it is only based on one single data source and, thus, incomplete and contains duplicates. We are working on incorporating new open data sources like ORCID to improve the quality and the timeliness of our data. We will update Materials Map as soon as possible and kindly ask for your patience.

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Lyulin, Alexey V.

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in Cooperation with on an Cooperation-Score of 37%

Topics

Publications (49/49 displayed)

  • 2024Measuring Oxygen Solubility in Amorphous and Semicrystalline Polyolefins Using Test Particle Insertion:A Comparative Study of Polyethylene and Isotactic Polypropylene1citations
  • 2023Molecular Weight Segregation and Thermal Conductivity of Polydisperse Wax–Graphene Nanocomposites3citations
  • 2022Molecular-Dynamics Modeling of Nafion Membranescitations
  • 2022Effects of branching and polydispersity on thermal conductivity of paraffin waxes12citations
  • 2021Glass-Transition Temperature of Cyclic Polystyrene4citations
  • 2020Rheology, rupture, reinforcement and reversibility5citations
  • 2020Rheology, rupture, reinforcement and reversibility:Computational approaches for dynamic network materials5citations
  • 2020Multiscale Modeling Examples2citations
  • 2020Multiscale Modeling Examples:New Polyelectrolyte Nanocomposite Membranes for Perspective Fuel Cells and Flow Batteries2citations
  • 2018Molecular dynamics simulations of substrate hydrophilicity and confinement effects in capped nafion films35citations
  • 2018Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical properties13citations
  • 2018Coarse-grained molecular-dynamics simulations of nanoparticle diffusion in polymer nanocomposites38citations
  • 2018Scale-dependent miscibility of polylactide and polyhydroxybutyrate65citations
  • 2017Diameter-dependent elastic properties of carbon nanotube-polymer composites49citations
  • 2017Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite22citations
  • 2016Molecular-dynamics simulations of crosslinking and confinement effects on structure, segmental mobility and mechanics of filled elastomerscitations
  • 2016Computational synthesis, structure and glass transistion of (1,4) cis-polyisoprene-based nanocomposite by multiscale modelling17citations
  • 2016Correlation between the High-Temperature Local Mobility of Heterocyclic Polyimides and Their Mechanical Properties33citations
  • 2016Filler size effects on reinforcement in Elastomer-based nanocomposites: experimental and simulational insights into physical mechanisms58citations
  • 2015Molecular-dynamics simulations of mechanical reinforcement in filled elastomerscitations
  • 2015Coarse-grained molecular-dynamics simulations of capped crosslinked polymer films8citations
  • 2014Simulated glass transition in thin polymer films : influence of truncating the non-bonded interaction potentials11citations
  • 2014Molecular-dynamics simulations of mechanical reinforcement in filled elastomers2citations
  • 2014Influence of the electrostatic interactions on the thermophysical properties of polyimides: molecular-dynamics simulations46citations
  • 2014Molecular-dynamics simulation of polyimide matrix pre-crystallization near the surface of a single-walled carbon nanotube54citations
  • 2013Glassy boundary layers vs enhanced mobility in capped polymer films21citations
  • 2013Microsecond atomic-scale molecular dynamics simulations of polyimides85citations
  • 2012Conformational effects in non-stoichiometric complexes of two hyperbranched molecules with a linear polyelectrolyte9citations
  • 2012Mechanical properties and local mobility of atactic-polystyrene films under constant-shear deformation10citations
  • 2012Slowing down versus acceleration in the dynamics of confined polymer films73citations
  • 2011Structural behavior of hyperbranched polymers in solvents of various qualities : brownian dynamics simulation5citations
  • 2011Competition of time and spatial scales in polymer glassy dynamics: Rejuvenation and confinements effects16citations
  • 2010Simulated glass transistion in free-standing thin polystyrene films53citations
  • 2010Molecular dynamics simulations of glassy polymers271citations
  • 2009Deforming glassy polystyrene: influence of pressure, thermal history, and deformation mode on yielding and hardening63citations
  • 2009Computer simulations of interpolyelectrolyte complexes formed by star-like polymers and linear polyelectrolytes [refereed]7citations
  • 2009Microscopic mechanisms of strain hardening in glassy polymers50citations
  • 2008Equilibration and deformation of amorphous polystrene: scale-jumping simulational approach20citations
  • 2008Direct atomistic modelling of deformed polymer glassescitations
  • 2007Effects of topology and size on statics and dynamics of complexes of hyperbranched polymers with linear polyelectrolytes24citations
  • 2007Time scales and mechanisms of relaxation in the energy landscape of polymer glass under deformation: direct atomistic modeling64citations
  • 2007Dynamics of complexation of a charged dendrimer by linear polyelectrolyte: Computer modellingcitations
  • 2006Local polymer dynamics under strong connectivity constraints: The dendrimer case13citations
  • 2006Monte Carlo simulation of uniaxial tension of an amorphous polyethylene-like polymer glass45citations
  • 2005Computer simulation of complexes of dendrimers with linear polyelectrolytes.71citations
  • 2004Effect of solvent quality and electrostatic interactions on size and structure of dendrimers. Brownian dynamics simulation and mean-field theory86citations
  • 2002Large-scale computer simulation of local segmental dynamics in amorphous atactic polystyrene3citations
  • 2001Computer simulation of dendrimers and hyperbranched polymerscitations
  • 2001Computer Simulations of Hyperbranched Polymers in Shear Flows61citations

Places of action

Chart of shared publication
Van Kraaij, Stan A. T.
1 / 1 shared
Sigalas, Nikolaos I.
1 / 1 shared
Venetsanos, Fotis
1 / 1 shared
Anogiannakis, Stefanos D.
1 / 1 shared
Theodorou, Doros N.
1 / 3 shared
Geurts, Bernard
1 / 1 shared
Boomstra, Maarten
1 / 1 shared
Venkatnathan, Arun
3 / 3 shared
Pant, Rakesh
3 / 3 shared
Sengupta, Soumyadipta
4 / 4 shared
Asseldonk, M. W. J. Van
1 / 1 shared
Nazarychev, V. M.
5 / 15 shared
Geurts, B. J.
1 / 3 shared
Boomstra, M. W.
1 / 2 shared
Balabaev, N. K.
2 / 3 shared
Mendoza, Gerardo
1 / 2 shared
Baljon, Arlette R. C.
1 / 2 shared
Ellenbroek, Wouter
1 / 1 shared
Tito, Nicholas
1 / 1 shared
Raffaelli, Chiara
2 / 3 shared
Bose, Anwesha
2 / 2 shared
Ciarella, Simone
2 / 7 shared
Vrusch, Cyril H. M. P.
2 / 2 shared
Storm, Cornelis
2 / 4 shared
Davris, Theodoros
2 / 2 shared
Tito, Nicholas B.
1 / 2 shared
Ellenbroek, Wouter G.
1 / 4 shared
Komarov, Pavel V.
2 / 2 shared
Kritikos, Georgios
2 / 2 shared
Karatasos, Konstantinos
2 / 3 shared
Nazarychev, Victor M.
4 / 6 shared
Larin, Sergey V.
4 / 6 shared
Dobrovskiy, Alexey Yu
1 / 1 shared
Lyulin, Sergey V.
4 / 8 shared
Volgin, I. V.
1 / 1 shared
Larin, S. V.
7 / 17 shared
Lyulin, S. V.
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Dmitrienko, D. I.
1 / 2 shared
Glova, A. D.
1 / 7 shared
Falkovich, S. G.
2 / 9 shared
Benvenuti, E.
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Goudarzi, M.
1 / 4 shared
Simone, A.
1 / 11 shared
Malagù, M.
1 / 1 shared
Dingemans, Theo
1 / 2 shared
Kenny, José María
2 / 532 shared
Kenny, Jose M.
2 / 3 shared
Davris, T. Theodoros
1 / 2 shared
Komarov, P.
1 / 2 shared
Guseva, D. Daria
1 / 1 shared
Lyulin, A. V.
1 / 10 shared
Gofman, I. V.
1 / 2 shared
Gofman, Iv
1 / 1 shared
Bonn, D.
1 / 34 shared
Mermet-Guyennet, M. R. B.
1 / 1 shared
Davris, T.
2 / 2 shared
Michels, M. A. J.
8 / 21 shared
Batistakis, C.
2 / 2 shared
Guseva, D.
1 / 2 shared
Batistakis, C. Chrysostomos
3 / 3 shared
Michels, Maj Thijs
6 / 12 shared
Gurtovenko, A. A.
2 / 3 shared
Lukasheva, N. V.
1 / 3 shared
Gurtovenko, Aa
1 / 1 shared
Falkovich, Stanislav G.
1 / 1 shared
Darinskii, A. A.
6 / 7 shared
Karatasos, K.
3 / 6 shared
Dalakoglou, G. K.
2 / 2 shared
Hudzinskyy, D.
2 / 2 shared
Reshetnikov, E. B.
1 / 1 shared
Chateauminois, A.
1 / 3 shared
Janiaud, E.
1 / 1 shared
Hudzinskyy, D. Dmytro
1 / 1 shared
Baljon, A. R. C.
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Paans, F.
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Williams, S.
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Barrat, J. L.
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Baschnagel, J.
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Vorselaars, Bart
1 / 1 shared
Vorselaars, B. Bart
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Vorselaars, B.
1 / 1 shared
Mulder, T.
1 / 1 shared
Harmandaris, V. A.
1 / 1 shared
Van Der, N. F. A. Vegt
1 / 1 shared
Mulder, T. Tim
1 / 1 shared
Li, J.
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Evers, L. J.
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Davies, G. R.
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Adolf, D. B.
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Chart of publication period
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Co-Authors (by relevance)

  • Van Kraaij, Stan A. T.
  • Sigalas, Nikolaos I.
  • Venetsanos, Fotis
  • Anogiannakis, Stefanos D.
  • Theodorou, Doros N.
  • Geurts, Bernard
  • Boomstra, Maarten
  • Venkatnathan, Arun
  • Pant, Rakesh
  • Sengupta, Soumyadipta
  • Asseldonk, M. W. J. Van
  • Nazarychev, V. M.
  • Geurts, B. J.
  • Boomstra, M. W.
  • Balabaev, N. K.
  • Mendoza, Gerardo
  • Baljon, Arlette R. C.
  • Ellenbroek, Wouter
  • Tito, Nicholas
  • Raffaelli, Chiara
  • Bose, Anwesha
  • Ciarella, Simone
  • Vrusch, Cyril H. M. P.
  • Storm, Cornelis
  • Davris, Theodoros
  • Tito, Nicholas B.
  • Ellenbroek, Wouter G.
  • Komarov, Pavel V.
  • Kritikos, Georgios
  • Karatasos, Konstantinos
  • Nazarychev, Victor M.
  • Larin, Sergey V.
  • Dobrovskiy, Alexey Yu
  • Lyulin, Sergey V.
  • Volgin, I. V.
  • Larin, S. V.
  • Lyulin, S. V.
  • Dmitrienko, D. I.
  • Glova, A. D.
  • Falkovich, S. G.
  • Benvenuti, E.
  • Goudarzi, M.
  • Simone, A.
  • Malagù, M.
  • Dingemans, Theo
  • Kenny, José María
  • Kenny, Jose M.
  • Davris, T. Theodoros
  • Komarov, P.
  • Guseva, D. Daria
  • Lyulin, A. V.
  • Gofman, I. V.
  • Gofman, Iv
  • Bonn, D.
  • Mermet-Guyennet, M. R. B.
  • Davris, T.
  • Michels, M. A. J.
  • Batistakis, C.
  • Guseva, D.
  • Batistakis, C. Chrysostomos
  • Michels, Maj Thijs
  • Gurtovenko, A. A.
  • Lukasheva, N. V.
  • Gurtovenko, Aa
  • Falkovich, Stanislav G.
  • Darinskii, A. A.
  • Karatasos, K.
  • Dalakoglou, G. K.
  • Hudzinskyy, D.
  • Reshetnikov, E. B.
  • Chateauminois, A.
  • Janiaud, E.
  • Hudzinskyy, D. Dmytro
  • Baljon, A. R. C.
  • Paans, F.
  • Williams, S.
  • Barrat, J. L.
  • Baschnagel, J.
  • Vorselaars, Bart
  • Vorselaars, B. Bart
  • Vorselaars, B.
  • Mulder, T.
  • Harmandaris, V. A.
  • Van Der, N. F. A. Vegt
  • Mulder, T. Tim
  • Li, J.
  • Evers, L. J.
  • Davies, G. R.
  • Adolf, D. B.
OrganizationsLocationPeople

article

Molecular-dynamics simulation of polyimide matrix pre-crystallization near the surface of a single-walled carbon nanotube

  • Nazarychev, Victor M.
  • Gurtovenko, Aa
  • Larin, Sergey V.
  • Falkovich, Stanislav G.
  • Lyulin, Alexey V.
  • Lyulin, Sergey V.
Abstract

Polyimide-based composite materials with a single-walled carbon nanotube as filler were studied by means of extensive fully-atomistic molecular-dynamics simulations. Polyimides (PI) were considered based on 1,3-bis-(3',4-dicarboxyphenoxy)-benzene (dianhydride R) and various types of diamines: 4,4'-bis-(4''-aminophenoxy)-diphenylsulfone (diamine BAPS) and 4,4'-bis-(4''-aminophenoxy)-diphenyl (diamine BAPB). The influence of the chemical structure of the polyimides on the microstructure of the composite matrix near the filler surface and away from it was investigated. The formation of subsurface layers close to the nanotube surface was found for all composites considered. In the case of R–BAPB-based composites, the formation of an organized structure was shown that could be the initial stage of the matrix crystallization process observed experimentally. Similar structural features were not observed in the R–BAPS composites. Carbon nanotubes induce the elongation of R–BAPB chains in composites whereas R–BAPS chains become more compact similar to what is observed for EXTEM™ polyimide. It was shown that electrostatic interactions do not influence the microstructure of composites but slow down significantly the dynamics of PI chains in composites.

Topics
  • impedance spectroscopy
  • microstructure
  • surface
  • Carbon
  • nanotube
  • simulation
  • composite
  • crystallization