Molecular dynamics simulations of the effects of salts on the aggregation properties of benzene in water.

[摘要] The specific aims of the project were: to provide an atomic level description of the interactions between benzene, water and ions in solutions. To determine the degree of association between two benzene molecules in aqueous and salt solutions. To investigate the structure and dynamics of the interface between benzene and water or salt solution.

[发布日期] 2003-07-16 [发布机构] Kansas State University (United States)

[关键词] Interfaces;Catalytic Effects;Interactions;37 Inorganic, Organic, Physical And Analytical Chemistry;Molecular Dynamics Method