The structure of water at solid surfaces plays a vital role in processes such as catalysis, chemical separations, and the adsorption of biomolecules to the surfaces of medical implants.  Understanding the structure of the few layers of water that find themselves in an environment substantially different from that of the bulk liquid phase requires a concerted effort in experiments and molecular simulations.  Nonlinear vibrational spectroscopy is a particularly useful technique as it can selectively study interfacial species with very little perturbation from molecules in the adjacent bulk phase.  Still, it is challenging to interpret spectra from such a complex species, with hydrogen bonding environments extending over an approximately 1000 wavenumber distribution.  For this reason, molecular simulations can greatly assist in the microscopic interpretation of the spectrocopic results.  This talk will demonstrate how vibrational spectroscopy and molecular dynamics simulations may be used to undertand the organization of water molecules at solid hydrophilic surfaces, and their subsequent role in sequestering and orienting adsorbates at the solid-water interface.

Structure and nonlinear vibrational spectra of water at solid surfaces: Insights from experiments and molecular simulations

244th National Meeting (2012)

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