Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange
The result's identifiers
Result code in 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>
Alternative codes found
RIV/44555601:13440/24:43898477
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange
Original language description
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.
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
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA21-27338S" target="_blank" >GA21-27338S: Capacitive Deionisation: Insights from Molecular Modelling</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
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 Non-Equilibrium Thermodynamics
ISSN
0340-0204
e-ISSN
1437-4358
Volume of the periodical
49
Issue of the periodical within the volume
3
Country of publishing house
DE - GERMANY
Number of pages
29
Pages from-to
347-375
UT code for WoS article
001235066800001
EID of the result in the Scopus database
2-s2.0-85195099647