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の詳細



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0分~18時0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