Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling

Popis výsledku anglicky

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.

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

Entropy

ISSN

1099-4300

e-ISSN

1099-4300

Svazek periodika

24

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

14

Strana od-do

1309

Kód UT WoS článku

000856356500001

EID výsledku v databázi Scopus

2-s2.0-85138562149