Configurational Entropy Relaxation of Silica Glass-Molecular Dynamics Simulations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F21%3A43922676" target="_blank" >RIV/60461373:22310/21:43922676 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/1099-4300/23/7/885" target="_blank" >https://www.mdpi.com/1099-4300/23/7/885</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/e23070885" target="_blank" >10.3390/e23070885</a>

Result language

angličtina

Original language name

Configurational Entropy Relaxation of Silica Glass-Molecular Dynamics Simulations

Original language description

Vitreous silica was modelled using molecular dynamics (MD). The glass structure was transferred into an undirected graph and decomposed into disjoint structural units that were ideally mixed to calculate the configurational entropy. The Debye relaxation model was suggested to simulate the evolution of entropy during the cooling of the system. It was found that the relaxation of the configurational entropy of MD corresponds to the effective cooling rate of 6.3 x 10(6) Ks(-1) and its extrapolation to 0.33 Ks(-1) mimics the glass transition with T-g; close to the experimental value. Debye relaxation correctly describes the observed MD evolution of configurational entropy and explains the existence of freezing-in temperature and the shape of the curve in the transition region.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

20504 - Ceramics

Project

<a href="/en/project/LTT20001" target="_blank" >LTT20001: Surfaces of silicate glass; characterization, structure, and modification. Cooperation with Centre of excellence FunGlass.</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Entropy

ISSN

1099-4300

e-ISSN

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Volume of the periodical

23

Issue of the periodical within the volume

7

Country of publishing house

CH - SWITZERLAND

Number of pages

9

Pages from-to

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UT code for WoS article

000677370700001

EID of the result in the Scopus database

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