Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 76: Focus: Polymers in Multi-Component and Aqueous Solutions II - organized by Jens-Uwe Sommer and Debashish Mukherji
CPP 76.3: Vortrag
Freitag, 16. März 2018, 10:15–10:30, C 130
Implicit-solvent coarse-grained models of thermoresponsive polymers — •Richard Chudoba1,2, Jan Heyda3, and Joachim Dzubiella1,2 — 1Inst. für Physik, Humboldt-Universität zu Berlin, Germany — 2Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, Germany — 3Dept. of Physical Chemistry, University of Chemistry and Technology, Prague, Czechia
Thermoresponsive 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), those polymers show dramatic changes in their physicochemical properties, in response to only tiny changes in the solvent environment, e.g., salt concentration.
Here, we develop and employ a coarse-graining strategy for explicitly temperature-dependent implicit-solvent models of thermosensitive polymers in aqueous solution that are applicable in a wide temperature range, including the crossing of the LCST. We combine both bottom-up and top-down approaches, i.e., atomistic simulations coupled with the iterative Boltzmann inversion method and adjustment of the force field parameters based on the experimental data, to faithfully capture structural and thermodynamic properties of the thermoresponsive polymers. Our primary target is polyethylene glycol (PEG), a versatile polymer in soft material development.
• Chudoba, R.; Heyda, J.; Dzubiella, J. Temperature-Dependent Implicit-Solvent Model of Polyethylene Glycol in Aqueous Solution. J. Chem. Theory Comput. 2017, doi: 10.1021/acs.jctc.7b00560.