Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00556495" target="_blank" >RIV/67985858:_____/22:00556495 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/22:43897329
Result on the web
<a href="http://hdl.handle.net/11104/0330713" target="_blank" >http://hdl.handle.net/11104/0330713</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.1c01294" target="_blank" >10.1021/acs.jctc.1c01294</a>
Alternative languages
Result language
angličtina
Original language name
Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions.
Original language description
We present an extension of the generalized energy-conserving dissipative particle dynamics method (J. Bonet Avalos, et al., Phys Chem Chem Phys, 2019, 21, 24891−24911) to include chemical reactivity, denoted GenDPDE-RX. GenDPDE-RX provides a means of simulating chemical reactivity at the micro- and mesoscales, while exploiting the attributes of density- and temperature-dependent many-body force fields, which include improved trans ferability and scalability compared to two-body pairwise models. The GenDPDE-RX formulation considers intra-particle reactivity via a coarse-grain reactor construct. Extent-of-reaction variables assigned to each coarse-grain particle monitor the temporal evolution of the prescribed reaction mechanisms and kinetics assumed to occur within the particle. Descriptions of the algorithm, equations of motion, and numerical discretization are presented, followed by verification of the GenDPDE-RX method through comparison with reaction kinetics theoretical model predictions. Demonstrations of the GenDPDE-RX method are performed using constant-volume adiabatic heating simulations of three different reaction models, including both reversible and irreversible reactions, as well as multistep reaction mechanisms. The selection of the demonstrations is intended to illustrate the flexibility and generality of the method but is inspired by real material systems that span from fluids to solids. Many-body force fields using analytical forms of the ideal gas, Lennard-Jones, and exponential-6 equations of state are used for demonstration, although application to other forms of equation of states is possible. Finally, the flexibility of the GenDPDE-RX framework is addressed with a brief discussion of other possible adaptations and extensions of the method.
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
2022
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 Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
1549-9626
Volume of the periodical
18
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
2503-2512
UT code for WoS article
000789656500037
EID of the result in the Scopus database
2-s2.0-85127349920