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Updated: Aug 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
NMR and monte carlo simulation studies of water adsorption dynamics
S K K Lam1, H Peemoeller, Z Y Chen
1Department of Physics, University of Waterloo, Waterloo, Ontario, N2L 3G1, Canada.
Abstract:
Nuclear magnetic resonance water proton spin-spin relaxation time T(2) was measured in wood samples with moisture contents ranging from 0.50 to 26.4%. The experimental results are discussed in terms of Monte Carlo simulations, which determine the correlation times tau for reorientation of the water molecule proton-proton vectors. We demonstrate that 1/T(2) and tau qualitatively follow the same behavior with surface hydration. The common application of the multisite exchange model to hydrated systems is discussed in light of the new results.
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