Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F24%3A00587179" target="_blank" >RIV/67985858:_____/24:00587179 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/24:43898477

Výsledek na webu

<a href="https://www.degruyter.com/document/doi/10.1515/jnet-2023-0129/html" target="_blank" >https://www.degruyter.com/document/doi/10.1515/jnet-2023-0129/html</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1515/jnet-2023-0129" target="_blank" >10.1515/jnet-2023-0129</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange

Popis výsledku v původním jazyce

The complete description of energy andmaterial transport within the Generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M) methodology is presented. In particular, the dynamic coupling between mass and energy is incorporated into the GenDPDE-M, which was previously introduced with dynamically decoupled fluxes (J. Bonet Avalos et al., J. Chem. Theory Comput., 18 (12): 7639–7652, 2022). From a theoretical perspective, we have derived the appropriate Fluctuation-Dissipation theorems along with Onsager’s reciprocal relations, suitable for mesoscalemodels featuring this coupling. Equilibrium and nonequilibrium simulations are performed to demonstrate the internal thermodynamic consistency of the method, as well as the ability to capture the Ludwig–Soret effect, and tune its strength through the mesoscopic parameters.nIn view of the completeness of the presented approach, GenDPDE-M is themost general Lagrangian method to deal with complex fluids and systems at the mesoscale, where thermal agitation is relevant.

Název v anglickém jazyce

Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange

Popis výsledku anglicky

The complete description of energy andmaterial transport within the Generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M) methodology is presented. In particular, the dynamic coupling between mass and energy is incorporated into the GenDPDE-M, which was previously introduced with dynamically decoupled fluxes (J. Bonet Avalos et al., J. Chem. Theory Comput., 18 (12): 7639–7652, 2022). From a theoretical perspective, we have derived the appropriate Fluctuation-Dissipation theorems along with Onsager’s reciprocal relations, suitable for mesoscalemodels featuring this coupling. Equilibrium and nonequilibrium simulations are performed to demonstrate the internal thermodynamic consistency of the method, as well as the ability to capture the Ludwig–Soret effect, and tune its strength through the mesoscopic parameters.nIn view of the completeness of the presented approach, GenDPDE-M is themost general Lagrangian method to deal with complex fluids and systems at the mesoscale, where thermal agitation is relevant.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA21-27338S" target="_blank" >GA21-27338S: Kapacitní deionizace: Porozumění pomocí molekulárního modelování</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Journal of Non-Equilibrium Thermodynamics

ISSN

0340-0204

e-ISSN

1437-4358

Svazek periodika

49

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

29

Strana od-do

347-375

Kód UT WoS článku

001235066800001

EID výsledku v databázi Scopus

2-s2.0-85195099647