Quantitative study of equilibrium and non-equilibrium polymer dynamics through systematic hierarchical coarse-graining simulations
- 288 Downloads
Study of complex macromolecular systems through molecular simulations is a very intense research area. Here we present an overview concerning the development and application of hierarchical particle coarsegraining molecular dynamics simulations on the quantitative prediction of the dynamics and the rheology of polymers. Through a systematic time mapping approach that involves data from detailed atomistic dynamic simulations the coarse-grained polymer model can be used to quantitatively predict the dynamics and the rheology of the polymeric chains in a very broad range of characteristic length and time scales. Data from the application of these approaches on the dynamics of polystyrene melts under equilibrium and under shear flow conditions are presented.
Keywordsmolecular dynamics simulations shear flow coarse-grained models segmental relaxation terminal dynamics
Unable to display preview. Download preview PDF.
- Binder, K. Ed. 1995, Monte Carlo and Molecular Dynamics Simulations in Polymer Science, Oxford University Press, New York.Google Scholar
- Doi, M. and S.F. Edwards, 1986, The Theory of Polymer Dynamics, Claredon Press: Oxford, England.Google Scholar
- Dunweg B. and A.J.C. Ladd, 2008, Lattice Boltzmann simulations of soft matter systems, Adv. Polym. Sci., 89–166.Google Scholar
- Fraaije, J.G.E.M., B. van Vlimmeren, N. Maurits, M. Postma, O. Evers, C. Hoffmann, P. Altevogt and G. GoldbeckWood, 1996, The dynamic mean-field density functional method and its application to the mesoscopic dynamics of quenched block copolymer melts, J. Chem. Phys. 106, 4260–4269.CrossRefGoogle Scholar
- Gompper, T. Ihle, K. Kroll and R.G. Winkler, 2009, Multi-particle collision dynamics: A particle-based mesoscale simulation approach to the hydrodynamics of complex fluids, Adv. Polym. Sci. 221, 1–87.Google Scholar
- Guenza M. G., 2008, Theoretical models for bridging timescales in polymer dynamics, J. Phys.: Condens. Matter 20, 033101–0331024.Google Scholar
- Harmandaris, V., V. Mavrantzas, D.N. Theodorou, M. Kröger, J. Ramirez, H.C. Öttinger and D. Vlassopoulos, 2003, Crossover from the rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments, Macromolecules 36, 1376–1387.CrossRefGoogle Scholar
- Larson, R., 1999, The Rheology of Complex Fluids, Oxford University Press, NewYork.Google Scholar
- Padding, J.T. and W.J. Briels, 2011, Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology, J. Phys.: Condens. Matter 23, 233101.Google Scholar
- Rissanou A. and V. Harmandaris, 2013, Dynamics of various polymer/graphene interfacial systems through atomistic molecular dynamics simulations, Soft Matter, to be published.Google Scholar