Coarse-grained dynamics of one chain in a polymer melt

R.L.C. Akkermans, Willem J. Briels

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

In this study we present the coarse-graining of one polymer chain in a melt to a single dimer. By using the projector operator formalism we derive the equation of motions for the dimer. The different forces that occur in this equation of motion are calculated from molecular dynamics simulations of the microscopic model, using constraint forces to fix the dimer configuration. The mean constraint force serves as the conserved part of the interaction, whereas the time correlation of the constraint force fluctuation leads to the nonconserved interactions: the dissipative and fluctuating forces. Using the configurational dependent coarse-grained interactions we have performed stochastic dynamics simulations of the dimer. Dimer properties of the microscopic and the coarse-grained model are shown to be in reasonable agreement. We also discuss the application of the framework to coarse-graining polymer melts into more detail, i.e., beyond the dimer.
Original languageUndefined
Pages (from-to)6409-6422
Number of pages14
JournalJournal of chemical physics
Volume113
Issue number15
DOIs
Publication statusPublished - 2000

Keywords

  • METIS-106331
  • IR-59940

Cite this

Akkermans, R.L.C. ; Briels, Willem J. / Coarse-grained dynamics of one chain in a polymer melt. In: Journal of chemical physics. 2000 ; Vol. 113, No. 15. pp. 6409-6422.
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Coarse-grained dynamics of one chain in a polymer melt. / Akkermans, R.L.C.; Briels, Willem J.

In: Journal of chemical physics, Vol. 113, No. 15, 2000, p. 6409-6422.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Coarse-grained dynamics of one chain in a polymer melt

AU - Akkermans, R.L.C.

AU - Briels, Willem J.

PY - 2000

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AB - In this study we present the coarse-graining of one polymer chain in a melt to a single dimer. By using the projector operator formalism we derive the equation of motions for the dimer. The different forces that occur in this equation of motion are calculated from molecular dynamics simulations of the microscopic model, using constraint forces to fix the dimer configuration. The mean constraint force serves as the conserved part of the interaction, whereas the time correlation of the constraint force fluctuation leads to the nonconserved interactions: the dissipative and fluctuating forces. Using the configurational dependent coarse-grained interactions we have performed stochastic dynamics simulations of the dimer. Dimer properties of the microscopic and the coarse-grained model are shown to be in reasonable agreement. We also discuss the application of the framework to coarse-graining polymer melts into more detail, i.e., beyond the dimer.

KW - METIS-106331

KW - IR-59940

U2 - 10.1063/1.1308513

DO - 10.1063/1.1308513

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