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Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation

S. O. Diallo1,*, L. Vlcek2, E. Mamontov3, J. K. Keum4, Jihua Chen5, J. S. Hayes, Jr.6, and A. A. Chialvo2,†

  • 1Quantum Condensed Matter Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 2Chemical Sciences Division, Oak Ridge, National Laboratory, Tennessee 37831, USA
  • 3Chemical and Engineering Science Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 4Instrument and Source Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 5Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 6American Technical Trading, Incorporated, P.O. Box 273, Pleasantville, New York 10570, USA

  • *omardiallos@ornl.gov
  • †chialvoaa@ornl.gov
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Phys. Rev. E 91, 022124 – Published 17 February, 2015

DOI: https://doi.org/10.1103/PhysRevE.91.022124

Abstract

When water molecules are confined to nanoscale spacings, such as in the nanometer-size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures (∼150K), leading to a metastable liquid state with remarkable physical properties. We have investigated the ambient pressure diffusive dynamics of water in microporous Kynol ACF-10 (average pore size ∼11.6Å, with primarily slit-like pores) from temperature T=280 K in its stable liquid state down to T=230 K into the metastable supercooled phase. The observed characteristic relaxation times and diffusion coefficients are found to be, respectively, higher and lower than those in bulk water, indicating a slowing down of the water mobility with decreasing temperature. The observed temperature-dependent average relaxation time 〈τ〉 when compared to previous findings indicate that it is the width of the slit pores—not their curvature—that primarily affects the dynamics of water for pore sizes larger than 10 Å. The experimental observations are compared to complementary molecular dynamics simulations of a model system, in which we studied the diffusion of water within the 11.6 Å gap of two parallel graphene sheets. We find generally a reasonable agreement between the observed and calculated relaxation times at the low momentum transfer Q(Q≤0.9Å−1). At high Q, however, where localized dynamics becomes relevant, this ideal system does not satisfactorily reproduce the measurements. Consequently, the simulations are compared to the experiments at low Q, where the two can be best reconciled. The best agreement is obtained for the diffusion parameter D associated with the hydrogen-site when a representative stretched exponential function, rather than the standard bimodal exponential model, is used to parametrize the self-correlation function I(Q,t).

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Phys. Rev. E 91, 022124– Published 17 February, 2015
  • Received 24 November 2014
Article part of CHORUS

©2015 American Physical Society

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