Glassy behavior of a homopolymer from molecular dynamics simulations
Dokholyan, N. V.
Buldyrev, S. V.
Stanley, H. Eugene
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Citation (published version)N.V. Dokholyan, E. Pitard, S.V. Buldyrev, H.E. Stanley. 2002. "Glassy behavior of a homopolymer from molecular dynamics simulations." PHYSICAL REVIEW E, Volume 65, Issue 3, 4 pp. https://doi.org/10.1103/PhysRevE.65.030801
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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