Jarzynski equality on work and free energy: Crystal indentation as a case study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F22%3A00556230" target="_blank" >RIV/61388998:_____/22:00556230 - isvavai.cz</a>
Result on the web
<a href="https://aip.scitation.org/doi/10.1063/5.0071001" target="_blank" >https://aip.scitation.org/doi/10.1063/5.0071001</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0071001" target="_blank" >10.1063/5.0071001</a>
Alternative languages
Result language
angličtina
Original language name
Jarzynski equality on work and free energy: Crystal indentation as a case study
Original language description
Mathematical relations concerning particle systems require knowledge of the applicability conditions to become physically relevant and not merely formal. We illustrate this fact through the analysis of the Jarzynski equality (JE), whose derivation for Hamiltonian systems suggests that the equilibrium free-energy variations can be computational or experimentally determined in almost any kind of non-equilibrium processes. This apparent generality is surprising in a mechanical theory. Analytically, we show that the quantity called “work” in the Hamiltonian derivation of the JE is neither a thermodynamic quantity nor mechanical work, except in special circumstances to be singularly assessed. Through molecular dynamics simulations of elastic and plastic deformations induced via nano-indentation of crystalline surfaces that fall within the formal framework of the JE, we illustrate that the JE cannot be verified and that the results of this verification are process dependent.
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
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
156
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
114118
UT code for WoS article
000779179000009
EID of the result in the Scopus database
2-s2.0-85126860124