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  • 标题:Theory of hydrophobicity: Transient cavities in molecular liquids
  • 本地全文:下载
  • 作者:Lawrence R. Pratt ; Andrew Pohorille
  • 期刊名称:Proceedings of the National Academy of Sciences
  • 印刷版ISSN:0027-8424
  • 电子版ISSN:1091-6490
  • 出版年度:1992
  • 卷号:89
  • 期号:7
  • 页码:2995-2999
  • DOI:10.1073/pnas.89.7.2995
  • 语种:English
  • 出版社:The National Academy of Sciences of the United States of America
  • 摘要:Observation of the size distribution of transient cavities in computer simulations of water, n-hexane, and n-dodecane under benchtop conditions shows that the sizes of cavities are more sharply defined in liquid water but the most-probable-size cavities are about the same size in each of these liquids. The calculated solvent atomic density in contact with these cavities shows that water applies more force per unit area of cavity surface than do the hydrocarbon liquids. This contact density, or "squeezing" force, reaches a maximum near cavity diameters of 2.4 A. The results for liquid water are compared to the predictions of simple theories and, in addition, to results for a reference simple liquid. The numerical data for water at a range of temperatures are analyzed to extract a surface free energy contribution to the work of formation of atomic-size cavities. Comparison with the liquid-vapor interfacial tensions of the model liquids studies here indicates that the surface free energies extracted for atomic-size cavities cannot be accurately identified with the macroscopic surface tensions of the systems.
  • 关键词:solubilities ; scaled particle model ; cavity size distributions ; cavity formation work ; surface tension
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