Effect of fine-tuning pore structures on the dynamics of confined water

Kolesnikov, A. I.; Anovitz, L. M.; Hawthorne, F. C.; Podlesnyak, A.; Schenter, G. K.

doi:10.1063/1.5096771

Title: Effect of fine-tuning pore structures on the dynamics of confined water

Journal Article · Tue May 28 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5096771· OSTI ID:1545022

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
Univ. of Manitoba, Winnipeg, Manitoba (Canada). Dept. of Geological Sciences
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division

Confinement of water in sub-nanometer pores strongly alters its vibrational dynamics from that of bulk water. The effect of confinement can, moreover, be finely tuned by small changes in the size and symmetry of the confining pore. Using inelastic neutron scattering (INS), we recently studied the dynamics of water confined in the channels of beryl and cordierite in which, at low temperatures, water shows similar behavior, indicating an absence of hydrogen bonds acting on the water molecule and a shallow water potential in the direction perpendicular to the channels. In addition, we observed multiple tunneling modes (between 0.66 and 14.7 meV) in the INS spectra of beryl due to transitions between the split ground-state of the water protons. Here, we introduce a study of (i) the effect of pressure on the dynamics of water in beryl, (ii) the dynamics of water in beryl containing alkali metals (which results in changing the orientation of the water molecule in the crystal), and (iii) the dynamics of water in cordierite at low energies. We found a shift in the tunneling and vibrational modes of water in beryl to higher energies at 22 kbar relative to 1 bar. No tunneling modes were observed for water in cordierite and type-II water in beryl. Thus, we conclude that very small differences in the size and structure of the pores and the orientation of the water molecule in these minerals result in changes in the potential of the water protons and drastic changes in the confined water dynamics.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; Natural Sciences and Engineering Research Council of Canada (NSERC)

Grant/Contract Number:: AC05-76RL01830; AC05-00OR22725

OSTI ID:: 1545022

Alternate ID(s):: OSTI ID: 1518527; OSTI ID: 1523736

Report Number(s):: PNNL-SA-142207

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 20; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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