An integral equation theory for the structure of water around globular solutes

✍ Scribed by Yi Liu; Toshiko Ichiye

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 584 KB
• Volume: 231
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)01285-7

✦ Synopsis

An integral equation theory for water around globular solutes is described that gives the pair distribution function with spatial and orientational dependence, g(r, Q). After a decomposition of the position and orientation dependence, an HNC-02 theory is used for the position-dependent part and a probability function approximation for the orientation-dependent part. For a model system of water around frozen water clusters, the theory yields results in good agreement with those from Monte Carlo computer simulations for the dipolar hard-sphere plus sticky potential model for water by Bratko, Blum and Luzar. Extensions to other water models are also described.