Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration

摘要: Investigating the characteristics of actinyl ions has been great interest due to their direct relevance in nuclear fuel cycle. All-atom molecular dynamics simulations have employed study orientational structure and aqueous solutions uranyl various concentrations. The water around a ion thoroughly investigated by calculating different probability distributions corresponding axes water. distribution molecules first coordination shell is found be markedly from that bulk Analysis counterion reveals presence nitrate along with solvation shell. From comparison number coordinated at concentrations, it evident these two species compete for occupying ion. Orientational about vicinity also decreasing mobility increasing concentration found. However, observed remains more or less same whether we consider all solution only molecules. effect temperature on translational studied detail.