Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 38: Computational Physics of Soft Matter I
CPP 38.2: Vortrag
Mittwoch, 18. März 2015, 10:00–10:15, C 264
Thermodynamic and microscopic aspects of cosolvent-specific effects in coil-to-globule transition — •Jan Heyda1 and Joachim Dzubiella2,3 — 1Department of Physical Chemistry, Institute of Chemical Technology, Prague, Czech Republic — 2Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, Germany — 3Department of Physics, Humboldt-University Berlin, Germany
An implicit-solvent, explicit-cosolvent Langevin dynamics of generic homopolymer provides three distinct regimes of cosolvent effects on coil-to-globule transition; namely cosolvent exclusion, weak binding, and strong binding, i.e., bridging (10.1021/ma302320y). We have introduced thermodynamic model interpreting observed regimes of cosolvent effects on the cloud-point temperatures of thermoresponsive polymers (10.1021/jp5041635). The microscopic details (excess adsorptions) from solution theory are approachable by simulation methods.
Original study was thus extended for an effect of cosolvent concentration. Results are in accord with our thermodynamic model and provide a consistent framework for cosolvent effects on cloud-point temperature. Among others, transition entropy was found to be independent of, or weakly, and strongly decreasing with cosolvent concentration in three regimes. All, in accord with recent calorimetry data.
Interpretation of protein denaturation/stability data is a next application of our model, which moreover accounts for and interpret reentrant transition (coil-globule-coil), grabbing recently experimental and theoretical attention (dx.doi.org/10.1038/ncomms5882).