Related papers: Specific Na+ and K+ Cation Effects on the Interfac…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
Water, the ubiquitous solvent, is also prominent in forming liquid solid interfaces with catalytically active surfaces, in particular with promoted oxides. We study the complex interface of a gold nanocatalyst, pinned by an F center on…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…
We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We found that the commonly used atom pairwise dispersion…
Hydration or interfacial water present in biomolecules and inorganic solids have been shown to exhibit a dynamical transition upon supercooling. However, an understanding of the extent of the underlying surface hydrophilicity as well as the…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
By means of quasiparticle-energy calculations in the G0W0 approach, we show for the prototypical insulator/semiconductor system NaCl/Ge(001) that polarization effects at the interfaces noticeably affect the excitation spectrum of molecules…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
Modification of calcium carbonate particles with surfactant significantly improves the properties of the calcium carbonate coating on paper. Unmodified and CTAB and oleate-modified calcium carbonate nanoparticles were prepared using the wet…
Inhibition of bubble coalescence in electrolyte solutions enables the formation of oceanic whitecaps and affects the heat and mass transfer in many bubble related engineering processes. For different electrolytes, the ability to inhibit…
Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…
Friction at water-carbon interfaces remains a major puzzle with theories and simulations unable to explain experimental trends in nanoscale waterflow. A recent theoretical framework -- quantum friction (QF)-- proposes to resolve these…
We report vibrational sum frequency generation spectra from supported lipid bilayers in which the OH and the CH stretching signals are probed at different salt concentrations. Atomistic simulations show a negligible impact of salt on the OH…
Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte…
Second harmonic generation (SHG) is forbidden in centrosymmetric molecular materials. However, a signal is frequently observed from interfaces where the symmetry is broken. Whereas the effect can be phenomenologically accommodated, an ab…
Nanoporous carbon composite membranes, comprising a layer of porous carbon fiber structures with an average channel width of 30-60 nm grown on a porous ceramic substrate, are found to exhibit robust desalination effect with high freshwater…
Anion and cation emission following water dissociation was studied for 6.6-keV $^{16}$O$^{+}$ + H$_{2}$O collisions. Absolute cross sections for the emission of all positively and negatively charged fragments, differential in both energy…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…
We theoretically studied electric double layer by using the mean-field approach including the non-uniform size effect and the orientational ordering of water dipoles in electrolyte solution. Performing the minimization of the free energy,…