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 76.5: Vortrag
Freitag, 16. März 2018, 10:45–11:00, C 130
Molecular Dynamics simulations of strain-induced phase transition of poly(ethylene oxide) in water — •Sergii Donets1, Olga Guskova1, 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
An aqueous solution of poly(ethylene oxide) (PEO) oligomers is considered as a potential candidate capable of undergoing a phase transition as a result of loss of the hydrated structure. Our simulations using an atomistic model for PEO and water 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. The strain-induced demixing transition occurs primarily due to the favorable van der Waals interactions between the PEO chains. A tensile stress introduced into the aqueous solution of PEO 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 simulations box, leads to a phase separation of PEO from water. The strain-induced demixing of the extended PEO chains provides the possibility to obtain polymer fibers with low energy costs.