Spectral Simulation of Polymers Observed by Surface and Interface Instrumental Analysis Methods

• ENDO Kazunaka

  Department of Chemistry, Graduate School of Natural Science & Technology, Kanazawa University

Bibliographic Information

Other Title

• 表面・界面分析法によるポリマーのスペクトル解析―実測スペクトルとシミュレーションから何がわかるか―
• ヒョウメン カイメン ブンセキホウ ニ ヨル ポリマー ノ スペクトル カイセキ ジッソク スペクトル ト シミュレーション カラ ナニ ガ ワカル カ

Abstract

Quantum chemistry and quantum molecular dynamics (QMD) computer simulations have become powerful tools due to improvements of the theory and technique, program development and the high efficiency of the computer. Now, the simulated spectra of XPS, XES, AES, NMR, MS, and SIMS calculated from polymer model molecules can be directly compared with the experimental results. In the present general remark, the author and co-workers demonstrate spectral analysis of X-ray photoelectron, emission, and Auger electron spectroscopies, and NMR for organic materials simulated by quantum chemistry calculations using model molecules. Furthermore, they simulate thermal decomposition process of polymers by QMD calculations, and the fragment distribution of SIMS under the main assumption of thermal decomposition process for the cleavage of polymer bonds.<br>

Journal

• KOBUNSHI RONBUNSHU

  KOBUNSHI RONBUNSHU 65 (1), 28-36, 2008

  The Society of Polymer Science, Japan

Keywords

• Polymer
• DFT
• MO
• QMD
• Electron Spectra
• MS

Details

• CRID: 1390001206523772160
• NII Article ID: 10020123546
• NII Book ID: AN00085011
• DOI: 10.1295/koron.65.28
• ISSN: 18815685
• ISSN: 03862186
• NDL BIB ID: 9360780
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I9360780
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed