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      Modelling Polymers
      From Methods to Applications
      It is our great pleasure to invite you to the 1st edition of the workshop “Modelling Polymers - From Methods to Applications” to be held in Leverkusen, Germany, on 13th September 2019. This workshop is sponsored by Covestro Deutschland AG, one of the largest polyurethane and polycarbonate producers worldwide. Covestro would like to turn computational modelling into one of its fundamental pillars for R&D research. Following this spirit, we, as group of computational scientists, organize this workshop to push the boundaries of material simulation research.

      This workshop is born to create space to foster scientific discussion in the field of molecular modelling applied to polymer sciences. Along side this one-day workshop we will gather researchers from the field of polymer modelling at any stage of their scientific career to meet other colleagues of academia and industry, to encourage an enriching exchange of ideas.

      “Modelling Polymers - From Methods to Applications” will cover a wide spectrum within the field of polymer modelling, ranging from last frontiers in method development to the most recent applications. All areas of molecular polymer modelling are welcome: computational chemistry, atomistic molecular dynamics, coarse-grained and Monte-Carlo based methods.

      We are looking towards fruitful discussions about the latest methodological advances and state of the art simulations. Besides a regular session, including talks from the speakers mentioned below, we would like to hold a networking session. For this purpose you are more than welcome to bring a poster presenting your current scientific research / field of expertise. At the end of the day we would like to invite you to a reflection on the current perspectives and challenges of molecular modelling of polymers. Attendance to the workshop is free of charge. We are looking forward to welcoming polymer modelers from Europe and all over the world to participate in this workshop.


      08:30 – 09:10 


      09:10 – 09:30 

      Welcome addressing

      09:30 – 10:00 Reinhard Hentschke
      Reinhard Hentschke

      University of Wuppertal, Germany

      Title of the talk:
      "A Coarse Grained Model for the Simulation of dynamic Properties of Filled Elastomers"

      10:00 – 10:30 Ali Karimi
      Ali Karimi

      Continental AG. Germany

      Title of the talk:
      "From Material Chemistry to Tire Performance using multiscale Modeling"

      10:30 – 11:00 Caroline Krauter
      Caroline Krauter

      Schrodinger GmbH

      Title of the talk:
      "Atomistic molecular dynamics simulations to study critical properties of linear and crosslinked polymer systems with a focus on the effect of moisture"

      11:00 – 11:30 

      Coffee Break

      11:30 – 12:00 Luís Marques

      University of Minho. Portugal

      Title of the talk:
      "Modelling and Simulation of Polyisocyanate based Materials"

      12:00 – 12:30 Arash Mostofi
      Arash Mostofi

      Imperial College London. United Kingdom

      Title of the talk:
      "QM/MM hybrid Simulations of interfacial Failure in Carbon-Nanotube-Polymer Nanocomposites"

      12:30 – 13:15 Kurt Kremer
      Kurt Kremer

      Max-Planck Institute for Polymer Research. Germany

      Title of the talk:
      "Multiscale Modeling of Polymer Materials: Status and Perspectives"

      13:15 – 14:45 

      Lunch + Poster Session

      14:45 – 15:15 Florian Müller-Plathe
      Florian Müller-Plathe

      University of Darmstadt. Germany

      Title of the talk:
      "Transport in Fluids and Materials: Molecular Dynamics beyond Equilibrium"

      15:15 – 15:45 Karol Palczynski

      Helmholtz Zentrum Berlin. Germany

      Title of the talk:
      "Coarse Grained Simulations of Polycarbonate: Glass Transition and Material Properties"

      15:45 – 16:15 

      Coffee Break

      16:15 – 16:45 Fathollah Varnik

      Interdisciplinary Centre for Advanced Materials Simulations. Germany

      Title of the talk:
      "Modelling shape Memory Polymers: From molecular Understanding towards Engineering Applications"

      16:45 – 17:15 

      Final Discussion & Concluding Remarks

      "Modelling Polymers – From Methods to Applications" in Leverkusen, Germany 13th September 2019
      Download abstracts

      The organizing committee

      Left-to-Right: Daniel Raps, José Gámez, Jan Meyer, Dirk J. Dijkstra
      Left-to-Right: Daniel Raps, José Gámez, Jan Meyer, Dirk J. Dijkstra


      Lindner Hotel BayArena, in Leverkusen Germany

      The workshop takes place in the Lindner Hotel Bayarena, a wonderful venue integrated in the Stadium of the Bayer 04 Leverkusen soccer team.

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