Molecular dynamics simulations of water structure and diffusion in silica nanopores

Ian C. Bourg, Carl I. Steefel

Research output: Contribution to journalArticlepeer-review

229 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)11556-11564
Number of pages9
JournalJournal of Physical Chemistry C
Issue number21
StatePublished - May 31 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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