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Multiscale, Multiphysics Computational Chemistry Methods Based on Artificial Intelligence Integrated Ultra-Accelerated Quantum Molecular Dynamics for the Application to Automotive Emission Control

Journal Article
2016-32-0067
ISSN: 1946-3936, e-ISSN: 1946-3944
DOI: https://doi.org/10.4271/2016-32-0067
Published November 08, 2016 by SAE International in United States
Multiscale, Multiphysics Computational Chemistry Methods Based on Artificial Intelligence Integrated Ultra-Accelerated Quantum Molecular Dynamics for the Application to Automotive Emission Control
Sector:
Citation: Miyamoto, A., Inaba, K., Ishizawa, Y., Sato, M. et al., "Multiscale, Multiphysics Computational Chemistry Methods Based on Artificial Intelligence Integrated Ultra-Accelerated Quantum Molecular Dynamics for the Application to Automotive Emission Control," SAE Int. J. Engines 9(4):2434-2441, 2016, https://doi.org/10.4271/2016-32-0067.
Language: English

References

  1. Mitsui T. , Matsui T. , Miyata H. , Kanazawa T. , Hachisuka I. , Kikuchi R. , Eguchi K. Formation of layered Al 2 O 3 and its inhibitory effect on the sintering of supported platinum particles Appl. Catal. A: General 348 121 128 2008
  2. Dong F. , Suda A. , Tanabe T. , Nagai Y. , Sobukawa H. , Sinjoh H. , Sugiura M. , Descorme C. , Duprez D. Dynamic oxygen mobility and a new insight into the role of Zr atoms in three way catalysts of Pt/CeO2-ZrO2 Catal. Today 93-95 827 832 2004
  3. Nagai Y. , Yamamoto T. , Tanaka T. , Yoshida S. , Nonaka T. , Okamoto T. , Suda A. , Sugiura M. XAFS and XRD Analysis of Ceria-Zirconia Oxygen Storage Promoters for Automotive Catalysts Top. Catal. 47 137 147 2008
  4. Suzuki , A. , Sato , R. , Nakamura , K. , Okushi , K. et al. Multiscale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst SAE Int. J. Fuels Lubr. 2 2 337 345 2010 10.4271/2009-01-2821
  5. Suzuki A. , Nakamura K. , Sato R. , Okushi K. , Koyama M. , Tsuboi H. , Hatakeyama N. , Endou A. , Takaba H. , Del Carpio C.A. , Kubo M. , and Miyamoto A. Development and Application of Sintering Dynamics Simulation for Automotive Catalyst Topics in Catalysis 52 1852 2009
  6. Suzuki , A. , Sato , R. , Nakamura , K. , Okushi , K. et al. Multiscale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst SAE Int. J. Fuels Lubr. 2 2 337 345 2010 10.4271/2009-01-2821
  7. Nagai Y. , Hirabayashi T. , Dohmae K. , Takagi N. , Minami T. , Shinjoh H. , Matsumoto S. Sintering inhibition mechanism of platinum supported on ceria based oxide and Pt-oxide-support interaction J. Cat. 242 103 109 2006
  8. Suzuki A. , Selvam P. , Kusagaya T. , Takami S. , Kubo M. , Imamura A. , Miyamoto A. Chemical Reaction Dynamics of PeCB and TCDD Decomposition: A -Binding Quantum Chemical Molecular Dynamics Study with First-Principles Parameterization Int. J. Quantum Chem. 102-3 318 327 2005
  9. Suzuki A. , Nakamura K. , Sato R. , Okushi K. , Tsuboi H. , Hatakeyama N. , Endou A. , Takaba H. , Kubo M. , Williams M.C. , and Miyamoto A. Multi-Scale Theoretical Study of Support Effect on Sintering Dynamics of Pt Surface Science 603 3049 2009
  10. Ahmed F. , Alam M.K. , Suzuki A. , Koyama M. , Tsuboi H. , Hatakeyama N. , Endou A. , Takaba H. , Del Carpio C.A. , Kubo M. , and Miyamoto A. Dynamics of Hydrogen Spillover on Pt/g-Al 2 O 3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study Journal of Physical Chemistry C 113 35 15676 15683 2009
  11. Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules Journal of Chemical Physics 92 508 517 1990 Delley B. From Molecules to Solids with the DMol3 Approach Journal of Chemical Physics 113 7756 7764 2000
  12. Clark S.J. , Segall M.D. , Pickard C.J. , Hasnip P.J. , Probert M.I.J. , Refson K. , and Payne M.C. First principles methods using CASTEP Zeitschrift für Kristallographie 220 5-6 567 570 2005
  13. Alam Md.K. , Ahmed F. , Nakamura K. , Suzuki A. , Sahnoun R. , Tsuboi H. , Koyama M. , Hatakeyama N. , Endou A. , Takaba H. , Del Carpio C.A. , Kubo M. , and Miyamoto A. Study of Carbon Monoxide Oxidation on CeO 2 (111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics J. Phys. Chem. C 113 7723 7727 2009
  14. Calzaferri G. , Forss L. , and Kamber I. Molecular geometris by the extended Hückel molecular orbital method J. Phys. Chem. 93 5366 1989
  15. Dauber-Osguthorpe P. , Roberts V.A. , Osguthorpe D.J. , Wolff J. , Genest M. , and Hagler A. T. Structure and energetics of ligand binding to proteins: E. coli dihydrofolate reductasetrimethoprim, a drug-receptor system Proteins: Structure, Function, and Bioinformatics 4 1 31 47 1988
  16. Woodcock L.V. Isothermal molecular dynamics calculations for liquid salts Chem. Phys. Lett. 1971 10 3 257 261
  17. Frenkel D. and Smit B. Understanding Molecular Simulation: From Algorithms to Applications 2 nd Academic Press London 2002
  18. Chatterjee A. , Vlachos D.G. An overview of spatial microscopic and accelerated kinetic Monte Carlo methods J. Computer-Aided Mater. Des. 14 253 308 2007
  19. Olsson L. , Persson H. , Fridell E. , Skoglundh M. , and Andersson B. A Kinetic Study of NO Oxidation and NO x Storage on Pt/Al 2 O 3 and Pt/BaO/Al 2 O 3 J. Phys. Chem. B 105 6895 2001
  20. Olsson L. , Fridell E. , Skoglundh M. , and Andersson B. Mean Field Modelling of NO x Storage on Pt/BaO/Al2O3 Catalysis Today 73 263 2002

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