Long-range structuring of water by quartz and glass surfaces as indicated by the infrared continuum and diffusion coefficient of the excess proton

Roberts, N. K.; Zuńdel, Georg

doi:10.1021/j100463a032

Cited by 9 publications

(11 citation statements)

References 6 publications

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“…Furthermore, the decreases in values for self-diffusion coefficient near the surfaces are qualitatively consistent with experimental measurements of decreased water mobility near neutral silicate surfaces (59)(60)(61)(62).…”

Section: Comparison With Experimentsupporting

confidence: 85%

Simulating Liquid Water near Mineral Surfaces: Current Methods and Limitations

Mulla

1987

ACS Symposium Series

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It is important to propose molecular and theoretical models to describe the forces, energy, structure and dynamics of water near mineral surfaces. Our understanding of experimental results concerning hydration forces, the hydrophobic effect, swelling, reaction kinetics and adsorption mechanisms in aqueous colloidal systems is rapidly advancing as a result of recent Monte Carlo (MC) and molecular dynamics (MD) models for water properties near model surfaces. This paper reviews the basic MC and MD simulation techniques, compares and contrasts the merits and limitations of various models for water-water interactions and surfacewater interactions, and proposes an interaction potential model which would be useful in simulating water near hydrophilic surfaces. In addition, results from selected MC and MD simulations of water near hydrophobic surfaces are discussed in relation to experimental results, to theories of the double layer, and to structural forces in interfacial systems. Recent evidence (1) suggests that reactions at the mineral/liquid interface were involved in the beginnings of life on Earth.Not surprisingly, the nature and properties of mineral/water interfaces are of interest to physicists, chemists, physical chemists, applied mathematicians, colloid scientists, geochemists, soil scientists and civil engineers. Of particular interest is an increased understanding of the role of water in colloidal swelling, solute hydration, reaction kinetics, adsorption mechanisms, and ion exchange.The theoretical study (2,3) of this interface is made inherently difficult by virtue of the complex, many-body nature of the interaction potentials and forces involving surfaces, counterions, and water. Hence, many models of the interfacial region explicitly specify the forces between colloidal particles or between solutes, but few account for the many-body interaction forces of the solvent.

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Section: Comparison With Experimentsupporting

confidence: 85%

Simulating Liquid Water near Mineral Surfaces: Current Methods and Limitations

Mulla

1987

ACS Symposium Series

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“…Large hydrogen-bond polarizabilities result in various strong interactions (i.e., induced dipole interactions with ions and with dipole fields of the solute and solvent molecules and with each other) and distort the energy surfaces of the hydrogen bonds in H 5 O 2 + . ,,,, The distortion of the energy surfaces is consistent with the protons within the hydrogen bonds having a continuous energy level distribution. Thus, a continuum in the IR and Raman spectra is observed. ,, …”

Section: Resultsmentioning

confidence: 92%

“…Much work has been done on the vibrational spectroscopy of H 3 O + and H 5 O 2 + ions. − ,, For example, Falk and Giguère observed strong, broad absorption bands in the infrared spectrum of aqueous acid solutions at about 1205, 1750, and 2900 cm -1 and attributed these to the hydronium ion …”

Section: Resultsmentioning

confidence: 99%

Observation of Hydronium Ions at the Air−Aqueous Acid Interface: Vibrational Spectroscopic Studies of Aqueous HCl, HBr, and HI

2007

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The air−liquid interface of aqueous hydrogen-halide solutions is examined using vibrational sum frequency generation spectroscopy. Infrared and Raman spectroscopies are used to compare the effects of the ions on the water structure in the bulk solutions to that of the interface. The addition of HCl, HBr, and HI to water is found to cause a significant disruption in the hydrogen-bonding network at the air−liquid interface, similar to that which is observed for sodium halides. However, a convolution of additional effects are observed for acids at the air−aqueous interface: interfacial H3O+ (and H5O2 +) which gives rise to surface potential changes, an increase in interfacial depth from interfacial concentration gradients, and a decrease in the number of dangling OH bonds relative to the neat water surface. Additionally, and moreover, sum frequency spectra reveal a surface proton continuum at frequencies below 3000 cm-1, indicating that hydronium ions (and Zundel ions) exist at the air−aqueous interface.

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“…17 Quartz also has long-range water structuring properties but only the molecules within a few monolayers are rigidly bound to the surface. 18 This explains why quartz presents a surface that is fouled with facility by serum.…”

mentioning

confidence: 99%