Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F22%3A00561720" target="_blank" >RIV/61388998:_____/22:00561720 - isvavai.cz</a>
Result on the web
<a href="https://mdpi-res.com/d_attachment/entropy/entropy-24-01309/article_deploy/entropy-24-01309-v4.pdf?version=1663750176" target="_blank" >https://mdpi-res.com/d_attachment/entropy/entropy-24-01309/article_deploy/entropy-24-01309-v4.pdf?version=1663750176</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/e24091309" target="_blank" >10.3390/e24091309</a>
Alternative languages
Result language
angličtina
Original language name
Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling
Original language description
The Jarzynski equality (JE) was originally derived under the deterministic Hamiltonian formalism, and later, it was demonstrated that stochastic Langevin dynamics also lead to the JE. However, the JE has been verified mainly in small, low-dimensional systems described by Langevin dynamics. Although the two theoretical derivations apparently lead to the same expression, we illustrate that they describe fundamentally different experimental conditions. While the Hamiltonian framework assumes that the thermal bath producing the initial canonical equilibrium switches off for the duration of the work process, the Langevin bath effectively acts on the system. Moreover, the former considers an environment with which the system may interact, whereas the latter does not. In this study, we investigate the effect of the bath on the measurable quantity of the JE through molecular dynamics simulations of crystal nanoindentation employing deterministic and stochastic thermostats. Our analysis shows that the distributions of the kinetic energy and the mechanical work produced during the indentation processes are affected by the interaction between the system and the thermostat baths. As a result, the type of thermostatting has also a clear effect on the left-hand side of the JE, which enables the estimation of the free-energy difference characterizing the process.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10303 - Particles and field physics
Result continuities
Project
<a href="/en/project/EF15_003%2F0000493" target="_blank" >EF15_003/0000493: Centre of Excellence for Nonlinear Dynamic Behaviour of Advanced Materials in Engineering</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Entropy
ISSN
1099-4300
e-ISSN
1099-4300
Volume of the periodical
24
Issue of the periodical within the volume
9
Country of publishing house
CH - SWITZERLAND
Number of pages
14
Pages from-to
1309
UT code for WoS article
000856356500001
EID of the result in the Scopus database
2-s2.0-85138562149