An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications

Hideyuki Tsuboi, Arnabhiram Chutia, Chen Lv, Zigang Zhu, Hiroaki Onuma, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

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Abstract

We have successfully developed a new computer system for prediction of the electrical conductivity of several realistic complex systems such as catalysts. This simulator is namely based on the combination of tight-binding quantum chemical molecular dynamics (TB-QCMD) with a kinetic Monte Carlo method (KMC). It has been applied to the prediction of the electrical conductivity of metal oxides with models for bulk and surface. Moreover, prediction of the electrical conductivity, using this simulator, was performed for materials such as Zn doped In2O3 which is a p-type transparent conducting material, MgO as catalyst support, a SnO2(1 1 0) surface, a material used in gas sensors, and carbon materials including graphite and alkene chains. Our simulator was also successfully applied to the prediction of the electric breakdown in SiO2 that happens under a high electric field. Finally, combining our electrical conductivity prediction simulator with the Wiedemann-Franz law enabled us to evaluate the thermal conductivity of Ti and Sn materials. The excellent results obtained in all these case studies show that our newly developed simulator is suitable to investigate the electrical conductivity of complex systems such as catalyst materials and surfaces.

Original languageEnglish
Pages (from-to)11-22
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume903
Issue number1-3
DOIs
Publication statusPublished - Jun 15 2009

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Monte Carlo Method
Electric Conductivity
Molecular Dynamics Simulation
simulators
Monte Carlo method
Molecular dynamics
Monte Carlo methods
Simulators
molecular dynamics
electrical resistivity
Kinetics
kinetics
predictions
complex systems
catalysts
Large scale systems
Thermal Conductivity
Graphite
Computer Systems
Alkenes

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications. / Tsuboi, Hideyuki; Chutia, Arnabhiram; Lv, Chen; Zhu, Zigang; Onuma, Hiroaki; Miura, Ryuji; Suzuki, Ai; Sahnoun, Riadh; Koyama, Michihisa; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Del Carpio, Carlos A.; Deka, Ramesh C.; Kubo, Momoji; Miyamoto, Akira.

In: Journal of Molecular Structure: THEOCHEM, Vol. 903, No. 1-3, 15.06.2009, p. 11-22.

Research output: Contribution to journalArticle

Tsuboi, H, Chutia, A, Lv, C, Zhu, Z, Onuma, H, Miura, R, Suzuki, A, Sahnoun, R, Koyama, M, Hatakeyama, N, Endou, A, Takaba, H, Del Carpio, CA, Deka, RC, Kubo, M & Miyamoto, A 2009, 'An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications', Journal of Molecular Structure: THEOCHEM, vol. 903, no. 1-3, pp. 11-22. https://doi.org/10.1016/j.theochem.2008.11.040
Tsuboi, Hideyuki ; Chutia, Arnabhiram ; Lv, Chen ; Zhu, Zigang ; Onuma, Hiroaki ; Miura, Ryuji ; Suzuki, Ai ; Sahnoun, Riadh ; Koyama, Michihisa ; Hatakeyama, Nozomu ; Endou, Akira ; Takaba, Hiromitsu ; Del Carpio, Carlos A. ; Deka, Ramesh C. ; Kubo, Momoji ; Miyamoto, Akira. / An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications. In: Journal of Molecular Structure: THEOCHEM. 2009 ; Vol. 903, No. 1-3. pp. 11-22.
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