この度、Materials Studio ユーザー様向けフォーカス・グループ・
このフォーカス・グループ・ミーティングでは，ポリマーのモデリングとシミュレーションの領域での現在および未来におけるBIOVIAの取り組みについてご紹介します。まず初めに、最近開発された、ポリマーの熱化学特性をMaterials StudioとPipeline Pilot (BIOVIA Foundation)を使って全原子レベルで計算するための自動化されたワークフローについてご説明します。このワークフローには以下の機能が搭載されています：
Over the last decade or so, well defined procedures have emerged for building representative amorphous polymer models, equilibrating and extracting relevant property predictions from them. In practice however, it often still requires a good deal of manual effort to execute the many steps involved. This is particularly the case for polymers as multiple configurations must be built and simulation output averaged to get reliable predictions. To address this we have developed a set of protocols to remove much of the overhead, for some of the most common polymer workflows. This talk will dig deep into the capabilities of these protocols, explaining scope, implementation and limitations.
At Dassault Systèmes we believe that simulation will not just contribute to, but increasingly drive the process of innovating new materials and products. To enable a vision of V+R (virtual plus real) in which simulation model data and experimental information are fully utilized amongst research and development teams and beyond, next generation simulation tools will make use of the 3D Experience platform. In this talk we will outline the expected capabilities and benefits to polymer scientists of the efforts currently being focused in this area.
Polymer properties are naturally determined by physical processes at multiple time and length scales. By way of some recent examples in the area of soft materials and composites we review progress and remaining challenges in connecting through the scales, so that chemical structure can be reliably connected to predictions of macroscopic property and behaviour, providing the information of most use to the materials scientist or engineer.