Macromolecular

Simulation of Polymers (#110)

In this symposium, state-of-the-art techniques and their applications to simulations of polymers will be discussed (important keywords are numbered in the following proposal). Simulation to predict material properties of polymers from molecular architecture is still a topic of active research. The primary difficulty arises from the nature of polymers, i.e., the large molecular weight. This requires complex theoretical and/or computational treatment to obtain quantum level and atomic level descriptions, such as i) molecular orbital calculations and ii) molecular dynamics calculations. The large molecular weight of polymers induces another serious difficulty through the longest relaxation time that hinders the equilibration of the system. In general, polymeric materials are used in non-equilibrium state where the material properties depend on the processing history. This means that simulations capable of tracing the dynamics are necessary and important. To attain such technology, iii) coarse-graining, iv) multi-scale, and/or v) multi-discipline modeling and simulations have been being developed. Recent developments in above mentioned (numbered) simulation technologies will be showcased in this session. Specifically, topics utilizing vi) large scale computation and vii) high performance computation will be highlighted.
Last update: Dec 28, 2015