Jarzynski equality on work and free energy: Crystal indentation as a case study

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Jarzynski equality on work and free energy: Crystal indentation as a case study

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Jarzynski equality on work and free energy: Crystal indentation as a case study

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10303 - Particles and field physics

Projekt

<a href="/cs/project/EF15_003%2F0000493" target="_blank" >EF15_003/0000493: Centrum pro výzkum nelineárního dynamického chování pokročilých materiálů ve strojírenství (CeNDYNMAT)</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

156

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

114118

Kód UT WoS článku

000779179000009

EID výsledku v databázi Scopus

2-s2.0-85126860124