Glassy behavior of a homopolymer from molecular dynamics simulations

Nikolay V. Dokholyan, Estelle Pitard, Sergey V. Buldyrev, H. Eugene Stanley

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

We study at- and out-of-equilibrium dynamics of a single homopolymer chain at low temperature using molecular dynamics. The main quantities of interest are the average root mean square displacement of the monomers below the θ point, and the structure factor, as a function of time. The observation of these quantities show a close resemblance to those measured in structural glasses and suggest that the polymer chain in its low temperature phase is in a glassy phase, with its dynamics dominated by traps. In equilibrium, at low temperature, we observe the trapping of the monomers and a slowing down of the overall motion of the polymer as well as nonexponential relaxation of the structure factor. Out of equilibrium, at low temperatures, we compute the two-time quantities and observe breaking of ergodicity in a range of waiting times, with the onset of aging.

Original languageEnglish (US)
Article number030801
Pages (from-to)030801/1-030801/4
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume65
Issue number3
DOIs
StatePublished - Mar 1 2002

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Molecular Dynamics Simulation
molecular dynamics
Structure Factor
Polymers
simulation
monomers
polymers
Ergodicity
Trapping
Trap
Waiting Time
Molecular Dynamics
Mean Square
trapping
Roots
traps
Motion
glass
Range of data

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

Cite this

Dokholyan, Nikolay V. ; Pitard, Estelle ; Buldyrev, Sergey V. ; Stanley, H. Eugene. / Glassy behavior of a homopolymer from molecular dynamics simulations. In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 2002 ; Vol. 65, No. 3. pp. 030801/1-030801/4.
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Glassy behavior of a homopolymer from molecular dynamics simulations. / Dokholyan, Nikolay V.; Pitard, Estelle; Buldyrev, Sergey V.; Stanley, H. Eugene.

In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 65, No. 3, 030801, 01.03.2002, p. 030801/1-030801/4.

Research output: Contribution to journalArticle

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AB - We study at- and out-of-equilibrium dynamics of a single homopolymer chain at low temperature using molecular dynamics. The main quantities of interest are the average root mean square displacement of the monomers below the θ point, and the structure factor, as a function of time. The observation of these quantities show a close resemblance to those measured in structural glasses and suggest that the polymer chain in its low temperature phase is in a glassy phase, with its dynamics dominated by traps. In equilibrium, at low temperature, we observe the trapping of the monomers and a slowing down of the overall motion of the polymer as well as nonexponential relaxation of the structure factor. Out of equilibrium, at low temperatures, we compute the two-time quantities and observe breaking of ergodicity in a range of waiting times, with the onset of aging.

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