Materials Science フォーカス・グループ・ミーティング (FGM) :
Materials Studio 2018の新機能紹介とデモ

この度、Materials Studio フォーカス・グループ・ミーティング(FGM)を開催いたします。

Materials Studio 2018が2017年12月にリリースされました. このリリースには, 3Dプリンティング (積層造形) や化学プロセスへの応用のための新機能材料などの注目の領域へ適用範囲を拡張するための, さまざまな性能向上および新機能が含まれます. 例えば, Canteraモジュールには触媒反応プロセスの最適化などの反応速度論や化学工学における多くの問題に対応するために, 表面上での化学反応を取り扱うことができるように大幅に拡張されました. また, Forcite モジュールでは, 埋め込み原子法 (EAM) に基づくポテンシャルに対応し, Forciteの適用範囲が金属材料にまで拡張され, 幅広いEAM力場を使って, 合金の分子動力学シミュレーションを実行することができます. このセミナーでは, Materials Studio 2018の新機能の概要およびデモ, さらに将来のビジョンについてご説明します.



【日時】 2018年2月13日(火) 13:00-18:00

東京コンファレンスセンター・品川 ボードルームN
〒108-0075 東京都港区港南 1-9-36 アレア品川4F



【お申込み】 こちらのページよりお申し込み下さい  


13:00 - 13:10


13:10 - 13:50

“Materials Studio 2018 : Designing Materials in the Digital Age.”

In this talk I will provide an overview of the new capabilities available in Materials Studio 2018, which build on recent themes in multiscale materials modeling and in chemical engineering. Further, I will describe our vision for connecting these capabilities to the Dassault Systèmes 3XDEXPERIENCE platform; to allow scientists and engineers to collaborate more effectively and to bring modeling and simulation to the very heart of decision making in research and development programs.

James Wescott, BIOVIA

13:50 - 14:30

“Materials Studio 2018 : Forciteモジュールの新機能, Embedded Atom Modelの紹介とデモ”

ダッソー・システムズ・バイオビア、桑原 理一

14:30 - 14:50 休憩
14:50 - 15:30

“Materials Studio 2018 : What’s New in Quantum Mechanics?”

Materials Studio Collection 2018 contains new Pipeline Pilot protocols that allow calculation of stability diagrams (convex hull) and of physical properties of disordered multicomponent metal alloys. I will briefly discuss the underlying theory for this functionality which is based on the ATAT software package, and then present the details of implementation and a number of applications. New functionality in the quantum mechanics modules also include substantial improvements to spin orbit coupling and unit cell optimization in CASTEP. Lastly, I will review enhancements to the ONETEP module in Materials Studio 2018, which has been used for a number of scientific breakthroughs recently and which has also seen a substantial number of performance enhancements.

Felix Hanke, BIOVIA

15:30 - 16:10 “Materials Studio 2018 : 量子力学計算モジュールの新機能紹介とデモ”


16:10 - 16:50

“Materials Studio 2018 : Unique capabilities for Reaction Kinetics Simulation”

Materials Studio provides a single environment to analyze reaction kinetics with its Cantera module coupled to electronic structure theory in DMol3. The key link between quantum mechanical calculations of microscopic reaction rate coefficients and macroscopic simulations of homogeneous (reactions in gas phase) or heterogeneous (reactions on surfaces) catalysis is the reaction mechanism. This mechanism can be presented as a table describing reacting species and elementary reaction steps. I will go through the workflows required to generate reaction mechanism table in Materials Studio and discuss how to integrate new reactions into existing data. This talk will focus in particular on analyzing surface reactions, so I will focus on the new tasks that have been developed specifically for heterogeneous catalysis.

Felix Hanke, BIOVIA

16:50 - 17:30 “Materials Studio 2018 : Canteraモジュールの新機能紹介とデモ”


17:30 - 17:45



お問合せ先: ダッソー・システムズ・バイオビア株式会社
Tel:03-4321-3904 / Email