A family of primitive models of water: three-, four and five-site models
作者： IVO NEZBEDA , JAN SLOVÁK
关键词: Range (mathematics) 、 Statistical physics 、 Angular distribution 、 Hydrogen bond 、 Structure (category theory) 、 Completeness (order theory) 、 Monte Carlo method 、 Chemistry
摘要: A family of primitive models water, which differ from one another in the number and location interaction sites, is introduced their properties examined by Monte Carlo simulations. In addition to existing symmetric 5-site model, has its origin ST2 potential, asymmetric 3- 4-site descendants TIPS potentials are along with an extended model incorporates a short-range repulsion between like sites. The structure fluids defined been investigated detail computing site-site correlation functions, both at high low densities, angular distribution particles engaged hydrogen bonding. For completeness, thermodynamic have also computed. It transpires that due enlarged range bond interaction, clearly much better than all other models. able reproduce even semi-quantitatively real thus seems...
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