Molecular dynamics simulation of the Lennard-Jones polymers in a good solvent

2007
journal article
article
dc.abstract.otherWe carried out united-atom Langevin dynamics simulations of poly- mer’s equilibrium state in a good solvent. Our primary goal was a pedagog- ical exposition of fundamental equilibrium properties of isolated polymers in dilutions with amodel that containsmany features of realmaterials. The polymer was chosen to be a three-dimensional chain of N identical beads (monomers) without internal structure. Each monomer interacted with its two neighbors by a harmonic potential, which modeled a chemical bond. Additionally all monomers within a chain were assumed to interact through the Lennard–Jones (LJ) potential. Interaction with solvent and with other polymers was introduced using Langevin forces. Analyzing internal energy per polymer and radius of gyration as function of temperature we observed a rapid globule to coil phase transition. Also we studied elastic properties of single polymer chain for temperatures below the transition and identified three regions with different elastic behavior. Typical chain lengths in our simulations ranged from 100 to 1000 monomers. The elaborated software package can easily be modified to study e.g. the effect of polymer stiffness on thermodynamic behavior.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorCieśla, Michał - 101020 pl
dc.contributor.authorPawłowicz, Jakubpl
dc.contributor.authorLonga, Lech - 100154 pl
dc.date.accession2016-07-08pl
dc.date.accessioned2016-07-08T09:42:29Z
dc.date.available2016-07-08T09:42:29Z
dc.date.issued2007pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number5pl
dc.description.physical1727-1736pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume38pl
dc.identifier.eissn1509-5770pl
dc.identifier.issn0587-4254pl
dc.identifier.projectROD UJ / Ppl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/28828
dc.identifier.weblinkhttp://www.actaphys.uj.edu.pl/fulltext?series=Reg&vol=38&page=1727pl
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeotwarte czasopismo
dc.subtypeArticlepl
dc.titleMolecular dynamics simulation of the Lennard-Jones polymers in a good solventpl
dc.title.journalActa Physica Polonica. Bpl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.otherpl
We carried out united-atom Langevin dynamics simulations of poly- mer’s equilibrium state in a good solvent. Our primary goal was a pedagog- ical exposition of fundamental equilibrium properties of isolated polymers in dilutions with amodel that containsmany features of realmaterials. The polymer was chosen to be a three-dimensional chain of N identical beads (monomers) without internal structure. Each monomer interacted with its two neighbors by a harmonic potential, which modeled a chemical bond. Additionally all monomers within a chain were assumed to interact through the Lennard–Jones (LJ) potential. Interaction with solvent and with other polymers was introduced using Langevin forces. Analyzing internal energy per polymer and radius of gyration as function of temperature we observed a rapid globule to coil phase transition. Also we studied elastic properties of single polymer chain for temperatures below the transition and identified three regions with different elastic behavior. Typical chain lengths in our simulations ranged from 100 to 1000 monomers. The elaborated software package can easily be modified to study e.g. the effect of polymer stiffness on thermodynamic behavior.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego
dc.contributor.authorpl
Cieśla, Michał - 101020
dc.contributor.authorpl
Pawłowicz, Jakub
dc.contributor.authorpl
Longa, Lech - 100154
dc.date.accessionpl
2016-07-08
dc.date.accessioned
2016-07-08T09:42:29Z
dc.date.available
2016-07-08T09:42:29Z
dc.date.issuedpl
2007
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
5
dc.description.physicalpl
1727-1736
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
38
dc.identifier.eissnpl
1509-5770
dc.identifier.issnpl
0587-4254
dc.identifier.projectpl
ROD UJ / P
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/28828
dc.identifier.weblinkpl
http://www.actaphys.uj.edu.pl/fulltext?series=Reg&vol=38&page=1727
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa
dc.rights.licence
CC-BY
dc.rights.uri*
http://creativecommons.org/licenses/by/4.0/legalcode.pl
dc.share.type
otwarte czasopismo
dc.subtypepl
Article
dc.titlepl
Molecular dynamics simulation of the Lennard-Jones polymers in a good solvent
dc.title.journalpl
Acta Physica Polonica. B
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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