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

被引：2
|
作者：
Malyshev, M. D. [1 ]
Baburkin, P. O. [1 ]
Adamyan, A. N. [1 ]
Khizhnyak, S. D. [1 ]
Pakhomov, P. M. [1 ]
Komarov, P., V [1 ,2 ]
机构：
[1] Tver State Univ, Tver, Russia
[2] Russian Acad Sci, Nesmeyanov Inst Organoelement Cpds, Moscow, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2019年 / 60卷 / 08期
关键词：
physical gel; supramolecular compounds; cysteine-silver solution; self-assemblage; gelation; computer simulation; molecular dynamics; ISOXAZOLE; DERIVATIVES; DESIGN; ACIDS;
D O I：
10.1134/S0022476619080158
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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 zeta-potential.
引用
收藏
页码：1344 / 1351
页数：8
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