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Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores

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Bourg, Ian C., Steefel, Carl I.·2012·The Journal of Physical Chemistry C
DOI 10.1021/jp301299a
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Abstract

We present molecular dynamics (MD) simulations of water-filled silica nanopores such as those that occur in ordered oxide ceramics (MCM-41, SBA-15), controlled pore glasses (such as Vycor glass), mesoporous silica, bioglasses, and hydrous silica gel coatings of weathered minerals and glasses. Our simulations overlap the range of pore diameters (1–4 nm) where confinement causes the disappearance of bulk-liquid-like water. In ≥ 2 nm diameter pores, the silica surface carries three statistical monolayers of density-layered water, interfacial water structure is independent of confinement or surface curvature, and bulk-liquid-like water exists at the center of the pore (this last finding contradicts assumptions used in most previous neutron diffraction studies and in several MD simulation studies of silica nanopores). In 1 nm diameter pores, bulk-liquid-like water does not exist and the structural properties of interfacial water are influenced by confinement. Predicted water diffusion coefficients in 1–4 nm diameter pores agree with quasi-elastic neutron scattering (QENS) data and are roughly consistent with a very simple “core–shell” conceptual model whereupon the first statistical water monolayer is immobile and the rest of the pore water diffuses as rapidly as bulk liquid water.

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Authors
Bourg, I. C., & Steefel, C. I.
Affiliations
Lawrence Berkeley National Laboratory (US)
Corresponding author
Bourg, Ian C.
ORCID
Venue
The Journal of Physical Chemistry C
Publisher
American Chemical Society (ACS)
Published
2012-05-17
Volume
116
Issue
21
Pages
11556-11564
ISSN
  • 1932-7447 (ISSN-L)
  • 1932-7455
DOI
10.1021/jp301299a
OpenAlex
W255890309
Semantic Scholar
111e279fac85f49d37436fd2156793e4c436cbac
Cited by
286
References
100
Citations by year
2026: 16 · 2025: 14 · 2024: 24 · 2023: 20 · 2022: 22 · 2021: 28 · 2020: 30 · 2019: 26 · 2018: 30 · 2017: 16 · 2016: 17 · 2015: 20 · 2014: 12 · 2013: 9 · 2012: 2
FWCI
7.83
Type
journal article
Language
en
Open access
Locations
  • The Journal of Physical Chemistry C (publishedVersion)
  • OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
  • eScholarship (California Digital Library) (submittedVersion)
Funders
  • U.S. Department of Energy
  • Office of Nuclear Energy
Topics
  • Physical Sciences › Engineering › Biomedical Engineering › Nanopore and Nanochannel Transport Studies
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Biophysics › Chemical and Physical Studies
  • Physical Sciences › Materials Science › Materials Chemistry › Mesoporous Materials and Catalysis
Keywords
water structure, water diffusion, silica nanopores, confinement effects, interfacial water, mesoporous silica, MCM-41, SBA-15, controlled pore glass, bioactive glass, core-shell model, water diffusion coefficient

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