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

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Chart of shared publication
Van Kraaij, Stan A. T.
1 / 1 shared
Sigalas, Nikolaos I.
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Venetsanos, Fotis
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Anogiannakis, Stefanos D.
1 / 1 shared
Theodorou, Doros N.
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Geurts, Bernard
1 / 1 shared
Boomstra, Maarten
1 / 1 shared
Venkatnathan, Arun
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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.
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Balabaev, N. K.
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Mendoza, Gerardo
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Baljon, Arlette R. C.
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Ellenbroek, Wouter
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Tito, Nicholas
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Raffaelli, Chiara
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Bose, Anwesha
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Ciarella, Simone
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Vrusch, Cyril H. M. P.
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Storm, Cornelis
2 / 4 shared
Davris, Theodoros
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Tito, Nicholas B.
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Ellenbroek, Wouter G.
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Komarov, Pavel V.
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Kritikos, Georgios
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Karatasos, Konstantinos
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Nazarychev, Victor M.
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Larin, Sergey V.
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Dobrovskiy, Alexey Yu
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Lyulin, Sergey V.
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Volgin, I. V.
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Larin, S. V.
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Lyulin, S. V.
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Dmitrienko, D. I.
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Glova, A. D.
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Falkovich, S. G.
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Benvenuti, E.
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Goudarzi, M.
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Simone, A.
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Malagù, M.
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Dingemans, Theo
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Kenny, José María
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Kenny, Jose M.
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Davris, T. Theodoros
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Komarov, P.
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Guseva, D. Daria
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Lyulin, A. V.
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Gofman, I. V.
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Gofman, Iv
1 / 1 shared
Bonn, D.
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Mermet-Guyennet, M. R. B.
1 / 1 shared
Davris, T.
2 / 2 shared
Michels, M. A. J.
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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.
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Lukasheva, N. V.
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Gurtovenko, Aa
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Falkovich, Stanislav G.
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Darinskii, A. A.
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Karatasos, K.
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Dalakoglou, G. K.
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Hudzinskyy, D.
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Reshetnikov, E. B.
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Chateauminois, A.
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Janiaud, E.
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Hudzinskyy, D. Dmytro
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Paans, F.
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Williams, S.
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Baschnagel, J.
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Vorselaars, Bart
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Vorselaars, B.
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Mulder, T.
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Harmandaris, V. A.
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Van Der, N. F. A. Vegt
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Mulder, T. Tim
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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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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

Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite

  • Nazarychev, Victor M.
  • Dingemans, Theo
  • Larin, Sergey V.
  • Lyulin, Alexey V.
  • Kenny, José María
  • Lyulin, Sergey V.
  • Kenny, Jose M.
Abstract

Crystallization of all-aromatic heterocyclic polymers typically results in an improvement of their thermo-mechanical properties. Nucleation agents may be used to promote crystallization, and it is well known that the incorporation of nanoparticles, and in particular carbon-based nanofillers, may induce or accelerate crystallization through nucleation. The present study addresses the structural properties of polyetherimide-based nanocomposites and the initial stages of polyetherimide crystallization as a result of single-walled carbon nanotube (SWCNT) incorporation. We selected two amorphous thermoplastic polyetherimides ODPA-P3 and aBPDA-P3 based on 3,3',4,4'-oxydiphthalic dianhydride (ODPA), 2,3',3,4'-biphenyltetracarboxylic dianhydride (aBPDA) and diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (P3) and simulated the onset of crystallization in the presence of SWCNTs using atomistic molecular dynamics. For ODPA-P3, we found that the planar phthalimide and phenylene moieties show pronounced ordering near the CNT (carbon nanotube) surface, which can be regarded as the initial stage of crystallization. We will discuss two possible mechanisms for ODPA-P3 crystallization in the presence of SWCNTs: the spatial confinement caused by the CNTs and π-π interactions at the CNT-polymer matrix interface. Based on our simulation results, we propose that ODPA-P3 crystallization is most likely initiated by favorable π-πinteractions between the carbon nanofiller surface and the planar ODPA-P3 phthalimide and phenylene moieties.

Topics
  • nanoparticle
  • nanocomposite
  • impedance spectroscopy
  • surface
  • amorphous
  • Carbon
  • nanotube
  • simulation
  • molecular dynamics
  • crystallization
  • amorphous thermoplastic