Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo. I. Polydispersed Polymer Systems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F06%3A00055033" target="_blank" >RIV/67985858:_____/06:00055033 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/06:00003284
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo. I. Polydispersed Polymer Systems
Original language description
We present a mesoscale simulation technique, called the reaction ensemble dissipative particle dynamics (RxDPD) method, for studying reaction equilibrium of polymer systems. The RxDPD method combines elements of dissipative particle dynamics (DPD) and reaction ensemble Monte Carlo (RxMC), allowing for the determination of both static and dynamical properties of a polymer system. The RxDPD method is demonstrated by considering several simple polydispersed homopolymer systems. RxDPD can be used to predictthe polydispersity due to various effects, including solvents, additives, temperature, pressure, shear, and confinement. Extensions of the method to other polymer systems are straightforward, including grafted, cross-linked polymers, and block copolymers. The coupling-parameter changes are either accepted with a probability derived from the grand canonical partition. The coupling-parameter changes mimic forward and reverse reaction steps, as in RxMC simulations.
Czech name
Mesoškálové simulace reakční rovnováhy polymerů: Kombinace disipativní částicové dynamiky a Monte Carlo metody v reakčním souboru. I. Polydisperzní polymerní systémy
Czech description
Byla vyvinuta mesoškálová simulační metoda nazvaná disipativní částicové dynamiky v reakčním souboru pro studium reakční rovnováhy polymerů. Metoda byla aplikována na polydisperzní polymerní systémy.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2006
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 Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
125
Issue of the periodical within the volume
16
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
16490501-16490515
UT code for WoS article
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EID of the result in the Scopus database
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