An Enhanced Entangled Polymer Model for Dissipative Particle Dynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F12%3A00376392" target="_blank" >RIV/67985858:_____/12:00376392 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/12:43883899
Result on the web
<a href="http://dx.doi.org/10.1063/1.3698476" target="_blank" >http://dx.doi.org/10.1063/1.3698476</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.3698476" target="_blank" >10.1063/1.3698476</a>
Alternative languages
Result language
angličtina
Original language name
An Enhanced Entangled Polymer Model for Dissipative Particle Dynamics
Original language description
We develop an alternative polymer model to capture entanglements within the dissipative particle dynamics (DPD) framework by using simplified bond-bond repulsive interactions to prevent bond crossings. We show that structural and thermodynamic propertiescan be improved by applying a segmental repulsive potential (SRP) that is a function of the distance between the midpoints of the segments, rather than the minimum distance between segments. The alternative approach, termed the modified segmental repulsive potential (mSRP), is shown to produce chain structures and thermodynamic properties that are similar to the softly repulsive, flexible chains of standard DPD. Parameters for the mSRP are determined from topological, structural, and thermodynamic considerations. The effectiveness of the mSRP in capturing entanglements is demonstrated by calculating the diffusion and mechanical properties of an entangled polymer melt.
Czech name
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Czech description
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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
<a href="/en/project/LH12020" target="_blank" >LH12020: Mesoscopic Modeling of Protein-Surface Interactions</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
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
136
Issue of the periodical within the volume
13
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
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UT code for WoS article
000302596500055
EID of the result in the Scopus database
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