Bisphenol A Polycarbonate: Entanglement Analysis from Coarse-Grained MD Simulations

Keywords

Quantum entanglement, Molecular dynamics, Polycarbonate, Statistical physics, Materials science

References

• On chain entanglement in high-Tg amorphous polymers. IID. C. Prevoršek, B. T. De Bona — 1986
• The Physics of Rubber ElasticityL. R. G. Treloar — 2005

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• Structure-Based Coarse- and Fine-Graining in Soft Matter SimulationsNico F. A. van der Vegt, Christine Peter, Kurt Kremer — 2008
• Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond-Equilibrium ThermodynamicsPatrick Ilg, Vlasis G. Mavrantzas, Hans Christian Öttinger — 2009
• Local dynamics and deformation of glass-forming polymers : modelling and atomistic simulationsBart Vorselaars — 2008
• Coarse-grained modeling for macromolecular chemistry.Hossein Ali Karimi‐Varzaneh, Florian Müller‐Plathe — 2012
• Simulation approaches to soft matter: Generic statistical properties vs. chemical detailsMatej Praprotnik, Christoph Junghans, Luigi Delle Site — 2008
• Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and PerformanceNikos Ch. Karayiannis, Martin Kröger — 2009
• Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate.Berk Hess, Salvador León, Nico F. A. van der Vegt — 2006
• Challenges in Multiscale Modeling of Polymer DynamicsYing Li, Brendan Abberton, Martin Kröger — 2013
• Polymer dynamics: long time simulations and topological constraintsKurt Kremer — 2006
• From atomistic simulations to slip-link models of entangled polymer melts: Hierarchical strategies for the prediction of rheological propertiesChristos Tzoumanekas, Doros N. Theodorou — 2006
• Simulations of glasses: multiscale modeling and density of states Monte-Carlo simulationsJayeeta Ghosh, Brian Y. Wong, Qi Sun — 2006
• Tutorial: Molecular Dynamics Simulations of Microstructure and Transport Phenomena in Glassy PolymersSylvie Neyertz — 2007
• Simulation studies of soft matter: generic statistical properties and chemical detailsKurt Kremer — 2008
• Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive effective potentials.Yong‐Lei Wang, Alexander P. Lyubartsev, Zhong‐Yuan Lu — 2013
• Coarse-Graining Atactic Polystyrene and Its AnaloguesAnupriya Agrawal, Dipak Aryal, Dvora Perahia — 2014
• Generic van der Waals equation of state for polymers, modified free volume theory, and the self-diffusion coefficient of polymeric liquidsHaidar Sabbagh, Byung Chan Eu — 2010
• Dynamic evolution in coarse-grained molecular dynamics simulations of polyethylene melts.Praveen Depa, Janna K. Maranas — 2007
• Computer simulation of particles with position-dependent massRaffaello Potestio — 2014

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