Proton transport at water/membrane interfaces plays a fundamental role for a myriad of bioenergetic processes. Here we have performed ab initio molecular dynamics simulations of proton transfer along two phosphatidylcholine bilayers. As found in previous theoretical studies, the excess proton is preferably located at the water/membrane interface. Further, our simulations indicate that it intera...

The role of water in carbon feed on the surface-guided growth of horizontally aligned single-walled carbon nanotubes (HA-SWCNTs) was investigated. It is shown that the amount of water can be optimized to favor HA-SWCNT growth, which is proposed to be due to selective etching of carbon deposits at carbon–metal interface. Without water, nanotube–nanotube interaction and carbon accumulation at the...

The regioselective synthesis of allylic hydroperoxide sulfonates by singlet oxygenation at the air-water interface has been found to depend on the concentration of the alkene sulfonate and added calcium salt. The regioselectivity is proposed to originate from an orthogonal alkene relative to the water surface for preferential methyl hydrogen abstraction by airborne singlet oxygen in an ene reac...

Since hydrophobic surfaces are by definition “water hating”, one might assume from a simplistic perspective that solvated ions in the water would avoid a hydrophobic surface. While this might be true for idealized solid hydrophobic surfaces, 3 it is certainly not the case for solvated ions near more complex biological assemblies where ions not only approach but also transport across these bound...

Photo-modulation voltammetry was applied to detecting the photolysis of tetraphenylborate (TPhB) at a water/1,2-dichloroethane (DCE) interface by using a He-Cd laser emitting a beam with a major 325-nm line and minor lines of shorter wavelengths. When the interface was irradiated from the water-phase side, a new wave appeared in the photomodulation voltammogram, suggesting that TPhB was photoly...

Previous molecular dynamics simulations have shown that compression of silica glass surfaces occurs upon formation of an interface with a model crystal and that a structural change caused by this process is retained after glass and crystal are separated. The remnant structural modification caused by this stress was an increase in the concentration of siloxane bond angles less than 1508 in the n...

By treating both the short-range (solvation) and long-range (image force) electrostatic forces as well as charge polarization induced by these forces in a consistent manner, we obtain a simple theory for the self-energy of an ion that is continuous across the interface. Along with nonelectrostatic contributions, our theory enables a unified description of ions on both sides of the interface. Us...