Dresden 2017 – wissenschaftliches Programm
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.
 A. Nikoubashman, V.E. Lee, C. Sosa, R.K. Prud'homme, R.D. Priestley and A.Z. Panagiotopoulos, ACS Nano 10, 1425 (2016)
 C. Sosa, R. Liu, C. Tang, F. Qu, S. Niu, M.Z. Bazant, R.K. Prud'homme, R.D. Priestley, Macromolecules 49, 3580 (2016)