Related papers: Structure of the water/magnetite interface from su…
We use molecular dynamics simulations to study the exchange kinetics of water molecules at a model metal electrode surface -- exchange between water molecules in the bulk liquid and water molecules bound to the metal. This process is a rare…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient…
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of tetramethylurea (TMU). We observe crossovers in the…
Particles diffusing near interfaces face anisotropic resistance to motion due to hydrodynamic interactions. While this has been extensively studied near \textit{hard} interfaces since the works of Lorentz and Brenner, our understanding of…
Understanding what happens inside the rippling and dancing surface of a liquid remains one of the great challenges of fluid dynamics. Using molecular dynamics (MD) we can pick apart the interface structure and understand surface tension. In…
For the first time, an ab initio molecular dynamics simulation was performed to describe the C$_3$S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable hydroxide groups.…
Solvent plays an important role in the relative motion of nanoscopic bodies, and the study of such phenomena can help elucidate the mechanism of hydrophobic assembly, as well as the influence of solvent-mediated effects on in vivo motion in…
This study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals (vdW) interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the strongly…
The vibrational frequency of hydrogen molecules has been observed to increase strongly with He concentration in helium hydrogen fluid mixtures. This has been associated with He-H interactions, either directly through chemical bonding, or…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
Electric interactions have a strong impact on the structure and dynamics of biomolecules in their native water environment. Given the variety of water arrangements in hydration shells and the femto- to subnanosecond time range of structural…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
We show that the interplay of a high density two-dimensional electron gas and localized electrons in a neighboring Mott insulator leads to kinetic magnetism unique to the Mott/band insulator interface. Our study is based upon a bilayer…
We apply a phenomenological theory of polar liquids to calculate the interaction energy between two plane surfaces at nm-distances. We show that depending on the properties of the surface-liquid interfaces, the interacting surfaces induce…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…