Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: P4: Computational Physics of Soft Matter
CPP 32.13: Poster
Dienstag, 17. März 2015, 14:00–16:00, Poster B
Implicit-solvent coarse-grain models of thermosensitive polymers — •Richard Chudoba1,2, Jan Heyda3, and Joachim Dzubiella1,2 — 1Dept. of Physics, Humboldt-University Berlin, Germany — 2Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, Germany — 3Dept. of Physical Chemistry, Institute of Chemical Technology, Prague, Czech Republic
Functionalized, thermosensitive polymers have become an integral building block for the development of “smart”, environment-sensitive materials with tunable properties. In particular close to their lower critical solution temperature (LCST) copolymers show dramatic changes in their material properties in response to only tiny changes in the solvent environment, e.g. a salt concentration. Solution theory based but still empirical route towards the quantitative prediction of ion-specific effects on polymer folding has been proposed recently.
We employ implicit-solvent coarse-graining strategy to verify this concept on the models of thermosensitive polymers. Our primary targets are poly(ethylene)glycole (PEG) and poly(N-isopropylacrylamide) (PNIPAM), both widely experimentally studied and characterized due to their potential not only in biological applications.
Replica exchange molecular dynamics have been employed to gather equilibrium statistics for polymer in explicit solvent at temperatures around LCST and serve as a reference for the coarse-graining step. The iterative Boltzmann inversion is here the method of choice and the resulting implicit polymer models are then simulated within Monte Carlo and/or Brownian dynamics.