Regensburg 2019 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 40: Modeling and Simulation of Soft Matter I (joint session CPP/DY)
CPP 40.4: Vortrag
Mittwoch, 3. April 2019, 15:45–16:00, H18
Comparison of strain-induced transitions from liquid to solid of poly(ethylene oxide) and polyamide chains in water — •Sergii Donets1, Olga Guskova1, Gary Dunderdale3, Oleksandr Mykhaylyk3, and Jens-Uwe Sommer1,2 — 1Institute Theory of Polymers, Leibniz-Institute of Polymer Research, D-01069 Dresden, Germany — 2Technische Universität Dresden, Institute for Theoretical Physics, D-01069 Dresden, Germany — 3Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK
Aqueous solutions of poly(ethylene oxide) (PEO) and polyamide oligomers are capable of undergoing a phase transition as a result of loss of the hydrated structure. Our simulations using an atomistic model clearly indicate that an elongating force dipole acting on both chain ends of oligomer chains initiates interchain aggregation with the formation of highly oriented fibrillar nanostructures [1]. The strain-induced demixing transition from liquid to solid occurs primarily due to the favorable hydrophobic interactions in case of PEO chains and, in addition, due to the intermolecular hydrogen boding in case of polyamide chains. A tensile stress introduced into the aqueous solution changes the solvent quality from good to poor as a function of conformational state of the chains and, if there are other oligomer chains present in the simulation box, leads to a phase separation from water. The strain-induced demixing of the extended chains provides the possibility to obtain polymer fibers with low energy costs.
[1] J. Phys. Chem. B, 2018, 122 (1), 392-397