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.

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页码：1344 / 1351

页数：8

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