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イベント名 | 先端化学・材料技術部会 コンピュータケミストリ分科会講演会 |
日時 | 2017-06-16 14時00分~18時00分 |
場所 | 当協会会議室 |
概要 | *受付は13:30~です* 講演2題 ※使用言語は両講演とも英語 量子化学計算の結果を基に作成したパラメータを用いることで精度を保ちつつ計算の 簡略化を図るReaxFFとDFTBという2つの計算手法について紹介します。 ReaxFFは、結合の生成と開裂が記述できるように考案された分子力場で、燃焼や触媒 での反応や電池の電極表面での反応など、反応を伴う大規模系の分子動力学シミュレ ーションを可能とします。一方、DFTBは、密度汎関数法にタイトバインディング近似 を適用することで、格子欠陥による電子状態の変化など、スーパーセルでの取り扱い が必要となる大きな系の電子状態計算を低コストで実現します。 本講演では、ReaxFFとDFTBを用いて最先端の研究をされているお二方を招聘し、それ ぞれの手法の基本的な概念から最新の応用事例までを紹介します。 講演(1) 14:00~15:15 〇 講師:Dr. Adri C.T. van Duin Professor of Mechanical and Nuclear Engineering Pennsylvania State University 演題:Applications of the ReaxFF force field for identifying reactive properties for complex materials and interfaces 要旨:The ReaxFF method provides a highly transferable simulation method for atomistic scale simulations on chemical reactions at the nanosecond and nanometer scale. It combines concepts of bond-order based potentials with a polarizable charge distribution. Since its initial development for hydrocarbons in 2001 , we have found that this concept is transferable to applications to elements all across the periodic table, including all first-row lements, metals, ceramics and ionic materials. For all these elements and associated materials we have demonstrated that ReaxFF can accurately reproduce quantum mechanics-based structures, reaction energies and reaction barriers, enabling the method to predict reaction kinetics in complicated, multi-material environments at a relatively modest computational expense. This presentation will describe the current concepts of the ReaxFF method, the current status of the various ReaxFF codes, including parallel implementations, with a particular focus on the capability of ReaxFF withing the ADF-framework and recent extensions of ReaxFF to include an explicit-electron concept (e-ReaxFF) with particular relevance to battery interfaces. Also, we will present and overview of recent applications to a range of materials of increasing complexity, with applications to combustion, batteries, catalysis, aqueous phase chemistry, CVD-growth of 2D-materials and material failure. 講演(2) 15:30~16:45 〇 講師:Dr. Thomas Heine Professor of Theoretical Chemistry (Chair) Leipzig University, Wilhelm-Ostwald-Institute of Physical and Theoretical Chemistry 演題:Materials Science with the density-functional based tight-binding approach: two-dimensional crystals and molecular framework compounds 要旨:The density-functional based tight-binding (DFTB) approach offers atomistic quantum-mechanical simulations for very large systems. Its application, however, is still strongly governed by the availability of suitable parameters. In this talk, I will review DFTB with special emphasis on approximations and parameterization. I will then present our strategy to offer a balanced parameterisation of the method for all elements of the periodic table. A particular strength of DFTB is its close relation to DFT. All quantities that can be calculated with DFT, i.e. those that relate to an expectation value of the Kohn-Sham orbitals, are - in principle - also available in DFTB. I will illustrate this for two examples, namely time-dependent DFTB and non-equilibrium transport calculations using the Green’s function approach. In the second part, I will review some of our recent research work where DFTB was an essential method for achieving the results. Those are from the field of two-dimensional crystals, where we have calculated the electronic properties of defected MoS2 monolayers, and simulated a transistor based on noble metal dichalcogenides. At the end, I will show some DFTB work on the prediction of structure and electronic structure of molecular framework compounds. For example, we studied the structure of surface-mounted metal-organic frameworks (MOFs // SURMOFs) with linkers of different size and showed that MOF layers with strong lattice mismatch at a clean interface can be grown. Finally, I will show some recent work on screening multi-component covalent organic frameworks (MC-COFs), that is COFs with up to three different linkers in a honeycomb or two in a rectangular lattice. 懇親会 16:45~18:00 申込締切り:2017年6月14日(水) |
参加費・懇親会費について | 参加費: 会員:無料(会員リスト:http://www.jaci.or.jp/about/page_06.html) 非会員:10,000円 (当日受付でお支払いください。) 懇親会費:無料 |
募集人数 | 100 人 |