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Bertrand CE, Self JL, Copley JRD, et al. Nanoscopic length scale dependence of hydrogen bonded molecular associates' dynamics in methanol. J Chem Phys. 2017;146(19):194501doi: 10.1063/1.4983179.
Bertrand, C. E., Self, J. L., Copley, J. R. D., & Faraone, A. (2017). Nanoscopic length scale dependence of hydrogen bonded molecular associates' dynamics in methanol. The Journal of chemical physics, 146(19), 194501. https://doi.org/10.1063/1.4983179
Bertrand, C E, et al. "Nanoscopic length scale dependence of hydrogen bonded molecular associates' dynamics in methanol." The Journal of chemical physics vol. 146,19 (2017): 194501. doi: https://doi.org/10.1063/1.4983179
Bertrand CE, Self JL, Copley JRD, Faraone A. Nanoscopic length scale dependence of hydrogen bonded molecular associates' dynamics in methanol. J Chem Phys. 2017 May 21;146(19):194501. doi: 10.1063/1.4983179. PMID: 28527447; PMCID: PMC5648548.
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J Chem Phys. 2017 May 21;146(19):194501. doi: 10.1063/1.4983179.

Nanoscopic length scale dependence of hydrogen bonded molecular associates' dynamics in methanol.

The Journal of chemical physics

C E Bertrand, J L Self, J R D Copley, A Faraone

Affiliations

  1. NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA.
  2. McKetta Department of Chemical Engineering, University of Texas, Austin, Texas 78712, USA.

PMID: 28527447 PMCID: PMC5648548 DOI: 10.1063/1.4983179

Abstract

In a recent paper [C. E. Bertrand et al., J. Chem. Phys. 145, 014502 (2016)], we have shown that the collective dynamics of methanol shows a fast relaxation process related to the standard density-fluctuation heat mode and a slow non-Fickian mode originating from the hydrogen bonded molecular associates. Here we report on the length scale dependence of this slow relaxation process. Using quasielastic neutron scattering and molecular dynamics simulations, we show that the dynamics of the slow process is affected by the structuring of the associates, which is accessible through polarized neutron diffraction experiments. Using a series of partially deuterated samples, the dynamics of the associates is investigated and is found to have a similar time scale to the lifetime of hydrogen bonding in the system. Both the structural relaxation and the dynamics of the associates are thermally activated by the breaking of hydrogen bonding.

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