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

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
S O DialloA A Chialvo

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 a...Continue Reading

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Citations

Apr 14, 2016·Annual Review of Chemical and Biomolecular Engineering·Alberto StrioloLaurent Joly
Jul 29, 2017·Environmental Science & Technology·J J PignatelloWenqing Xu
Sep 19, 2020·Physical Review. E·Jose Cobeña-Reyes, M Sahimi
Mar 10, 2021·The Journal of Chemical Physics·Aîcha JaniDenis Morineau
Aug 15, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·S O Diallo
Aug 4, 2018·The Journal of Physical Chemistry Letters·José Cobeña-ReyesMuhammad Sahimi
Mar 13, 2019·The Journal of Physical Chemistry. B·Rajasekaran M, K Ganapathy Ayappa

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