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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 11: Modelling and Simulation of Soft Matter

CPP 11.4: Vortrag

Montag, 20. März 2017, 15:45–16:00, ZEU 255

Controlled Fabrication of Nanoparticles through Rapid Solvent Exchange — •Tatiana Morozova and Arash Nikoubashman — JGU, Mainz, Germany

Polymeric nanoparticles are widely sought after for scientific and technological applications, but large-scale fabrication techniques are still at an early development stage. Recently, a new technology to form monodisperse polymer nanoparticles through rapid micromixing of polymers in solution (tetrahydrofuran, THF) with a nonsolvent (water) was developed. The general applicability of this technique for the large scale fabrication of monophasic and biphasic Janus nanoparticles has been demonstrated recently [1,2], but the underlying self-assembly mechanisms are still largely unknown. To elucidate this behavior, we performed united atom molecular dynamic (MD) simulations of a single polystyrene (PS) chain in THF-water mixtures with variable mixing ratios. Depending on the mole fraction of water, the mixture is either a good or a bad solvent for PS and the polymer coil collapses into a globule. We developed appropriated force fields for these complex systems and analyzed systematically the polymer radius of gyration depending on solvent quality. These detailed simulations will allow us to develop a physically informed coarse grained model, which can be used to perform simulations with multiple chains.

[1] A. Nikoubashman, V.E. Lee, C. Sosa, R.K. Prud'homme, R.D. Priestley and A.Z. Panagiotopoulos, ACS Nano 10, 1425 (2016)

[2] C. Sosa, R. Liu, C. Tang, F. Qu, S. Niu, M.Z. Bazant, R.K. Prud'homme, R.D. Priestley, Macromolecules 49, 3580 (2016)