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2016 Fiscal Year Annual Research Report

Development of a direct kinetic Monte Carlo method for the investigation of nanostructure formation processes

Research Project

Project/Area Number 26410013
Research InstitutionNagoya University

Principal Investigator

Irle Stephan  名古屋大学, トランスフォーマティブ生命分子研究所, 教授 (00432336)

Project Period (FY) 2014-04-01 – 2017-03-31
Keywordskinetic Monte Carlo / nanostructure formation / extended timescale / molecular dynamics
Outline of Annual Research Achievements

The goal of this project was to develop a method capable of performing accelerated quantum chemical simulations to simulate chirality-controlled single-walled carbon nanotube (SWCNT) growth. As a first step towards this goal, we had reported the development of the GRRM-DFTB-based fly-KMC method. We have reported this method in a peer-reviewed paper in the 2016 fiscal year: I. Mitchell, S. Irle,* A. J. Page,* A Global Reaction Route Mapping-based Kinetic Monte Carlo Algorithm, J. Chem. Phys. 145(2), 024105/1-8 (2016). We are presently improving the performance of this methodology, as even the simulation of a single carbon atom diffusion on an iron nanoparticle turned out to become computationally highly expensive. Nevertheless, we succeeded to show that the GRRM-KMC method is capable of reproducing the 1st order kinetics observed during independent quantum chemical molecular dynamics simulations using the DFTB potential.
Although GRRM can be used as a basis for exhaustively searching for all stationary points on a molecular PES, our approach truncates the GRRM search to a single local minimum. The TSs identified by the truncated GRRM search are then used to construct an on-the-fly move table, which is applied during a subsequent KMC time propagation step. We demonstrate the efficacy of this algorithm on model systems pertinent to two archetypal chemical reactions - intramolecular proton transfer and nanoscale surface diffusion.

  • Research Products

    (4 results)

All 2016 Other

All Int'l Joint Research (1 results) Journal Article (2 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 2 results) Remarks (1 results)

  • [Int'l Joint Research] Newcastle University(Australia)

    • Country Name
      Australia
    • Counterpart Institution
      Newcastle University
  • [Journal Article] A Global Reaction Route Mapping-based Kinetic Monte Carlo Algorithm2016

    • Author(s)
      Izaac Mitchel, Stephan Irle, Alister J. Page
    • Journal Title

      J. Chem. Phys.

      Volume: 145 Pages: 024105/1-8

    • DOI

      10.1063/1.4954660

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Spanning the “Parameter Space” of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations2016

    • Author(s)
      A. J. Page, I. Mitchell, H.-B. Li, M.-G. Jiao, Y. Wang, S. Irle, K. Morokuma
    • Journal Title

      J. Phys. Chem. C

      Volume: 120 Pages: 13851-13864

    • DOI

      10.1021/acs.jpcc.6b02673

    • Peer Reviewed / Int'l Joint Research
  • [Remarks] Irle Group Webpage

    • URL

      http://qc.chem.nagoya-u.ac.jp

URL: 

Published: 2018-01-16  

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