Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 1: Focus: Morphology of Complex Polymer Mesophases: From Experiment to Modelling - organized by Kostas Daoulas and Volker Abetz

CPP 1.6: Vortrag

Montag, 1. April 2019, 12:00–12:15, H14

Engineering scale simulation of non-equilibrium network phases for battery electrolytes — •Ludwig Schneider and Marcus Mueller — Georg-August Universität Göttingen, Institute for Theoretical Physics, Göttingen, Germany

Diblock copolymer materials exhibit a rich equilibrium phase diagram, qualifying them for applications in fuel cells, filters, and battery materials. Self-assembly of these materials rarely results in the equilibrium structures. Instead, configurations are trapped in long-lived meta-stable states and can be stabilized via cross-linking or cooling below the glass transition temperature of one component. The properties of these structures, such as ion-conductivity, can deviate from those of corresponding equilibrium phases.

SOMA, our massively-parallel implementation of the Single-Chain-in-Mean-Field (SCMF) algorithm, enables us to study systems with billions of particles and predict their structure formation, thus unraveling the transport properties of self-assembled diblock-copolymers as a function of volume fraction, f. Our investigations show that non-equilibrium morphologies exhibit a large scale fractal-like domain structure that influences the transport properties. The length scale of these structures highlight the necessity of large system sizes to obtain bulk properties. We quantify the transport via the tortuosity and the diffusion inside the network phase and show that equilibrium phases overestimate the transport capabilities of random networks.

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