Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/71873
Title: Simulation of borosilicate glasses with non-constant force field molecular dynamics
Authors: Raskovalov, A. A.
Issue Date: 2019
Publisher: Уральский федеральный университет
Citation: Raskovalov A. A. Simulation of borosilicate glasses with non-constant force field molecular dynamics / A. A. Raskovalov // Chimica Techno Acta. — 2019. — Vol. 6, No. 1. — P. 4-11.
Abstract: In this study the simulation of microscopical behavior of borosilicate glasses was conducted with non-constant force field molecular dynamics. The suggested model consists of classical pair potentials in the Buckingham form, long range Coulomb interaction, intramolecular bonded interactions and possibility of bond breaking and formation. The latter effects are accompanied by changes in the types of the bond-forming particles. The simulated system corresponds to the structure of borosilicate glasses with predominantly four-coordinated boron atoms. Different structure groups are formed due to the dissociation/formation of intramolecular bonds, and the processes of the glass network rearrangement intensifies with temperature increasing.
Keywords: MOLECULAR DYNAMICS
NON-CONSTANT FORCE FIEL
GLASS
BORATE
SILICATE
URI: http://hdl.handle.net/10995/71873
RSCI ID: https://elibrary.ru/item.asp?id=38172121
ISSN: 2409-5613 (Print)
2411-1414 (Online)
DOI: 10.15826/chimtech.2019.6.1.01
metadata.dc.description.sponsorship: The reported study was funded by Russian Foundation for Basic Research (RFBR), according to the research project No. 16-33-60095 mol_а_dk.
Origin: Chimica Techno Acta. 2019. Vol. 6. № 1
Appears in Collections:Chimica Techno Acta

Files in This Item:
File Description SizeFormat 
cta-2019-1-01.pdf1,75 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.