Transport coefficients from Einstein–Helfand relations using standard and energy-conserving dissipative particle dynamics methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F23%3A00571358" target="_blank" >RIV/67985858:_____/23:00571358 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/23:43897653
Result on the web
<a href="https://hdl.handle.net/11104/0342599" target="_blank" >https://hdl.handle.net/11104/0342599</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d2cp04838h" target="_blank" >10.1039/d2cp04838h</a>
Alternative languages
Result language
angličtina
Original language name
Transport coefficients from Einstein–Helfand relations using standard and energy-conserving dissipative particle dynamics methods
Original language description
In this article we demonstrate that contrary to general belief, the standard Einstein-Helfand (EH) formulas are valid for the evaluation of transport coefficients of systems containing dissipative and random forces provided that for these mesoscopic systems: (i) the corresponding conservation laws are satisfied, and (ii) the transition probabilities satisfy detailed balance. Dissipative particle dynamics (DPD) and energy-conserving DPD methods (DPDE), for instance, are archetypical of such mesoscopic approaches satisfying these properties. To verify this statement, we have derived a mesoscopic heat flux form for the DPDE method, suitable for the calculation of the thermal conductivity from an EH expression. We have compared EH measurements against non-equilibrium simulation values for different scenarios, including many-body potentials, and have found excellent agreement in all cases. The expressions are valid notably for systems with density- and temperature-dependent potentials, such as the recently developed generalised DPDE method (GenDPDE) [Avalos et al., Phys. Chem. Chem. Phys., 2019, 21, 24891]. We thus demonstrate that traditional EH formulas in equilibrium simulations can be widely used to obtain transport coefficients, provided that the appropriate expression for the associated flux is used.
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
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
1463-9084
Volume of the periodical
25
Issue of the periodical within the volume
17
Country of publishing house
GB - UNITED KINGDOM
Number of pages
16
Pages from-to
12025-12040
UT code for WoS article
000972830600001
EID of the result in the Scopus database
2-s2.0-85153482993