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Jarzynski equality on work and free energy: Crystal indentation as a case study
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SYSNO ASEP 0556230 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Jarzynski equality on work and free energy: Crystal indentation as a case study Author(s) Varillas, Javier (UT-L)
Ciccotti, G. (IT)
Alcalá, J. (ES)
Rondoni, L. (IT)Number of authors 4 Article number 114118 Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 156, č. 11 (2022)Number of pages 12 s. Publication form Print - P Language eng - English Country US - United States Keywords Jarzynski equality ; molecular dynamics ; indentation Subject RIV BJ - Thermodynamics OECD category Particles and field physics R&D Projects EF15_003/0000493 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Limited access Institutional support UT-L - RVO:61388998 UT WOS 000779179000009 EID SCOPUS 85126860124 DOI 10.1063/5.0071001 Annotation 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. Workplace Institute of Thermomechanics Contact Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Year of Publishing 2023 Electronic address https://aip.scitation.org/doi/10.1063/5.0071001
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