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Statements

Subject Item
n2:RIV%2F67985858%3A_____%2F06%3A00055033%21RIV07-AV0-67985858
rdf:type
skos:Concept n18:Vysledek
dcterms: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. 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 predict the 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. 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 predict the 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.
dcterms:title
Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo. I. Polydispersed Polymer Systems Mesoškálové simulace reakční rovnováhy polymerů: Kombinace disipativní částicové dynamiky a Monte Carlo metody v reakčním souboru. I. Polydisperzní polymerní systémy Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo. I. Polydispersed Polymer Systems
skos:prefLabel
Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo. I. Polydispersed Polymer Systems Mesoškálové simulace reakční rovnováhy polymerů: Kombinace disipativní částicové dynamiky a Monte Carlo metody v reakčním souboru. I. Polydisperzní polymerní systémy Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo. I. Polydispersed Polymer Systems
skos:notation
RIV/67985858:_____/06:00055033!RIV07-AV0-67985858
n4:strany
16490501;16490515
n4:aktivita
n11:Z n11:P
n4:aktivity
P(1ET400720409), P(1ET400720507), P(GA203/05/0725), Z(AV0Z40720504)
n4:cisloPeriodika
16
n4:dodaniDat
n6:2007
n4:domaciTvurceVysledku
n14:6467873
n4:druhVysledku
n16:J
n4:duvernostUdaju
n9:S
n4:entitaPredkladatele
n13:predkladatel
n4:idSjednocenehoVysledku
484973
n4:idVysledku
RIV/67985858:_____/06:00055033
n4:jazykVysledku
n17:eng
n4:klicovaSlova
simulation; polymer
n4:klicoveSlovo
n7:simulation n7:polymer
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[5FF59A129094]
n4:nazevZdroje
Journal of Chemical Physics
n4:obor
n15:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
3
n4:projekt
n10:1ET400720507 n10:GA203%2F05%2F0725 n10:1ET400720409
n4:rokUplatneniVysledku
n6:2006
n4:svazekPeriodika
125
n4:tvurceVysledku
Brennan, J. K. Lísal, Martin Smith, W. R.
n4:zamer
n12:AV0Z40720504
s:issn
0021-9606
s:numberOfPages
15