Related papers: Interaction between a Water Molecule and a Graphit…
We propose a hydrodynamic model describing steady-state and dynamic electron and hole transport properties of graphene structures which accounts for the features of the electron and hole spectra. It is intended for electron-hole plasma in…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
We present an improved version of the Stillinger--David polarization potential of the intermolecular interaction in water. A clear algorithm of construction of a function describing the oxygen-hydrogen interaction in water molecules is…
We investigate a laser model for a resonant system of photons and ion cluster-solvated rotating water molecules in which ions in the cluster are identical and have very low, non-relativistic velocities and direction of motion parallel to a…
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach involves an algorithm to obtain localized Wannier orbitals of…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
We study the interaction of atomic and molecular hydrogen with a surface of tholin, a man-made polymer considered to be an analogue of aerosol particles present in Titan's atmosphere, using thermal programmed desorption at low temperatures…
We study water between parallel metal walls under applied electric field accounting for the image effect at $T=298$ K. The electric field due to the surface charges serves to attract and orient nearby water molecules, while it tends to a…
The evaporation of water is ubiquitous in nature and industrial technologies. The known mechanism for evaporation is "thermal evaporation" which highlights the energy input for evaporation is via heat. Due to the weak absorption of water to…
We evaluate the electrostatic interaction energy between two surfaces, one flat and the other slightly curved, in terms of the two-point autocorrelation functions for patch potentials on each one of them, and of a single function $\psi$…
The goal of this work is to propose a simple continuous model that captures the dielectric properties of water at the nanometric scale. We write an electrostatic energy as a functional of the polarisation field containing a term in $P^4$…
Na is known to deliver very low energy capacity for sodium intercalation compared to Lithium. In this study, we use quantum mechanics based metadynamics simulations to obtain the free energy landscape for sodium ion intercalation from…
We have applied the graph theory to estimation of interactions between electronic excitations in molecular crystals. Intramolecular and intermolecular excitations have been considered. The intermolecular interactions contain molecular…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
The influence of finite system size on the free energy of a spherical particle floating at the surface of a sessile droplet is studied both analytically and numerically. In the special case that the contact angle at the substrate equals…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
New experimental results and their physical analysis are presented to clarify the behavior of a relatively stable self-arranged droplet cluster levitating over the locally heated water surface. An external electric field of both opposite…
We analyze the electrostatic interactions between a single graphene layer and a SiO$_2$ susbtrate, and other materials which may exist in its environment. We obtain that the leading effects arise from the polar modes at the SiO$_2$ surface,…
Separation of salt ions from seawater using graphene oxide (GO) membrane is an emerging desalination method. Here, we investigate the dynamic behavior of water, sodium, and chloride ions inside GO membrane using a computational approach.…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…