Quantenchemische Studien und MD-Simulationen zum Eindringen von Molekülen in Zeolithe und den dabei zu erwartenden Grenzflächeneffekten

• Applicant: Privatdozent Dr. Siegfried Fritzsche
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2003 to 2009
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5397046

• Final Report Year: 2009

Final Report Abstract

No abstract available

Publications

• J. Phys. Cem. B 107, 12444 (2003)
  C. Bussai, S. Fritzsche, S. Hannongbua, and R. Haberlandt
  
• A Molecular Dynamics (MD) Study of Methane in Silicalite-1: A Novel Mller-Plesset Potential Energy Surface, in Abstracts of the 14th International Zeolite Conference in Cape Town, edited by E. W. J. van Steen, L. H. Callanan, M. Claeys, and C. T. O’Connor, pages 2104–2109, The Catalyst Society of South Africa, Cape Town, 2004
  C. Bussai, S. Fritzsche, R. Haberlandt, and S. Hannongbua
  
• Energy Barrier of Ethane and Methanol Molecules Due To The Silanol Groups on the (010) Surface of the Silicalite-1 as Studied by Quantum Chemical Calculations, Talk at the 8th Annual National Symposium on Computational Science and Engineering (ANSCE8), Bangkok, 2004
  R. Chanajaree, O. Saengsawang, T. Remsungnen, S. Fritzsche, S. Hannongbua
  
• Binding Energy of Guest Molecules on the Silanol Covered (010) Silicalite-1 Surface as Studied by Quantum Chemical Calculations, 2nd Asian Paci?c Conference on Theoretical and Computational Chemistry, (APCTCC2), 2nd-6th May 2005, Bangkok Thailand
  R. Chanajaree, O. Saengsawang, T. Remsungnen, S. Fritzsche, S. Hannongbua
  
• Chem. Phys. Lett. 411, 423 (2005)
  S. Fritzsche, T. Osotchan, A. Schüring, S. Hannongbua, and J. Kärger
  
• J. Phys. Chem. B 109, 5684 (2005)
  O. Saengsawang, T. Remsungnen, S. Fritzsche, R. Haberlandt, and S. Hannongbua
  
• Studies in Surface Sciences and Catalysis 158, 947 (2005)
  O. Saengsawang et al.
  
• J. Phys. Chem. B 110, 11932 (2006)
  T. Remsungnen et al.
  
• Influence of the Silanol Groups on the External Surface of Silicalite–1 on the Adsorption Dynamics of Methane, Poster at the 20th Deutsche Zeolithtagung, Halle, 5th–7th of March, 2008, Abstracts p. 93
  S. Thompho, O. Saengsawang, R. Channajaree, T. Remsungnen, S. Hannongbua, A. Schüring, S. Fritzsche
  
• J. Phys. Chem. A 113, 2004 (2009)
  S. Thompho et al.