I&EC 100 |
| The design of polymeric material requires a computational toolbox that can span problems from the atomic scale (~1 nm) through the nanoscale (10-100 nm) to the mesoscale (100-1000 nm). Methods are required that can predict the chemical and physical properties of polymers and blends; the impact of additives that make such blends possible; the morphology of the finished product; and the design of catalysts. This work will discuss the multiple steps involved when creating new polymeric material and describe how modeling - in conjunction with experiment - can play a role at each stage. This workflow will be illustrated by examples including Functionalization of nanotubes for use in polymer composites Design of metallocenes to create specific polymers Determination of polymer crystal structures and prediction of morphologies In addition, the importance of linear scaling quantum mechanical methods for performing accurate simulations on large systems will be discussed. |
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Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division
8:30 AM-11:50 AM, Monday, 11 September 2006 Moscone Center -- Room 252/254, Oral
Division of Industrial & Engineering Chemistry |