Thermodynamic Relation of Gas on the Rubbery Polymer Surface Analyzed by Molecular Simulations

• FUKUDA Mitsuhiro

  Material Science Laboratory, Hyogo University of Teacher Education

• KIKUCHI Hiroaki

  Material Engineering Department, NOK Corporation

Bibliographic Information

Other Title

• 分子シミュレーションによるゴム状高分子表面へのガス吸着の熱力学
• ブンシ シミュレーション ニ ヨル ゴムジョウ コウブンシ ヒョウメン エノ ガス キュウチャク ノ ネツリキガク

Abstract

The thermodynamics based on the interaction of small molecules on a polymer melt surface has been studied by molecular simulations. The melt surface structure of cis-1,4-polyisoprene was constructed using a molecular dynamics simulation technique. The system contained 20 polymer chains and a total of 30,000 carbon atoms. The excess chemical potential and enthalpy terms (average interaction energy between the gas and the polymer) were obtained using a test-particle-insertion method with excluded volume map sampling as a function of the position from the inside to the surface. The thickness of the surface estimated by the density change was 1.3 nm at 373 K. The excess chemical potential showed a minimum and a negative value only at the surface just beyond the position with half of the inside density. These results show the intrinsic properties of the polymer surface which accommodates gas molecules due to adsorption.<br>

Journal

• KOBUNSHI RONBUNSHU

  KOBUNSHI RONBUNSHU 65 (3), 248-252, 2008

  The Society of Polymer Science, Japan

Keywords

• Molecular Dynamics Simulation
• Surface
• Gas Solubility
• Thermodynamics
• <i>cis</i>-1,4-Polyisoprene

Details

• CRID: 1390001206521607424
• NII Article ID: 130004489162
• NII Article ID: 10021120205
• NII Book ID: AN00085011
• DOI: 10.1295/koron.65.248
• ISSN: 18815685
• ISSN: 03862186
• NDL BIB ID: 9437567
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I9437567
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed