题目：Multiscale simulation of Soft Matter: Successes and Challenges

报告人：Prof. Dr. Florian Müller-Plathe

Department of Chemistry

Technische Universität Darmstadt, Germany

 

Abstract

Soft materials owe their various properties to features on many different length scales: From the local relaxation of individual chemical groups (< 1 nm) via the dynamics of entire objects(several nm) to the formation of phase morphologies or failure processes (microns). Attempts to describe soft matter therefore have to encompass modeling at different length scales and time scales. The basic degrees of freedom in current methods are: Electrons (quantum chemistry), atoms (molecular simulation), chemical repeat units (mesoscale models), substantial sub-chains of polymer molecules or colloids (soft particle models), or volume elements (e.g. finite elements).

These methods have existed side-by-side, often practiced by different groups or even in different communities. They have yielded important results, but have in many ways reached their limits. The current challenge is therefore to combine them in a systematic fashion to be able to study large-scale polymer properties in a first-principles approach.

This talk will show examples for the application of simulation techniques of various inherent length scales to different problems of polymer science and technology. It will also highlight the remaining scientific and technical challenges and ideas of how to deal with them in the future.