Using of sticky sphere model for qualitative reproduction of basic phase transitions of cysteine-silver solution
M.D. Malyshev1, P.M. Pakhomov1, P.V. Komarov1,2
1 Tver State University
2 A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Abstract: In this work, the previously formulated mesoscopic model of a cysteine-silver solution, in which silver mercaptide clusters are considered as hard «sticky» spheres, is implemented on the basis of the LAMMPS software package. The key parameter that has a direct impact on the morphology of the forming aggregates and the behavior of the system depends on the salt concentration. The test calculations show that the constructed model can reproduce the stage of the maturation, the formation of the fibers of the gel-network and the coagulation of the cysteine-silver solution at the mesoscale level.
Keywords: silver mercaptide, hydrogel, supramolecular system, supramonomer, mesoscopic modeling, coarse-grained model
- Maxim D. Malyshev – postgraduate student, Department of Physical Chemistry, Tver State University
- Pavel M. Pakhomov – Dr. Sc., Professor, Head of the Department of Physical Chemistry, Tver State University
- Pavel V. Komarov – Dr. Sc., Docent, General Physics Department, Tver State University, Senior Researcher Laboratory of Physical Chemistry of Polymers A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Malyshev, M.D. Using of sticky sphere model for qualitative reproduction of basic phase transitions of cysteine-silver solution / M.D. Malyshev, P.M. Pakhomov, P.V. Komarov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2020. — I. 12. — P. 252-259. DOI: 10.26456/pcascnn/2020.12.252. (In Russian).
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