Molecular Dynamics Simulation of the Aging Process of the Cysteine-Silver Solution

详细

A cysteine-silver solution (CSS) is a low-concentrated supramolecular system capable of gelation as a result of addition of initiating salts. The initial stage of CSS aging is studied in this work by a large-scale all-atom molecular dynamics simulation. From the calculations a possible structure of suprananomers based on silver mercaptide is determined along with their properties allowing them to form a gel network. The results obtained are consistent with the IR spectroscopic data and measurements of the ζ-potential.