Related papers: Interaction between a Water Molecule and a Graphit…
The interaction of electrically charged particles in a dilute gas of point--like magnetic dipoles is studied. We show that the interaction potential at small distances has a linear piece due to overlap of the dipole clouds gathered near…
In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first principles methods within the framework of density functional theory (DFT). Four different methods are employed to describe…
This paper describes the results of our theoretical and numerical studies of hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls, under creeping-flow conditions. We propose a novel…
Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…
Belite -- dicalcium silicate Ca$_2$SiO$_4$ -- is a main constituent of low-carbon cement. In this work, we study several terminations of the (010) surface of $\gamma$-belite, its most stable polymorph, by molecular dynamics simulations. The…
We consider a dilute gas of inertial particles transported by the turbulent flow. Due to inertia the particles concentrate preferentially outside vortices. The pair-correlation function of the particles' concentration is known to obey at…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
Scanning tunneling microscopy (STM) at liquid helium temperature is used to image potassium adsorbed on graphite at low coverage (~0.02 monolayer). Single atoms appear as protrusions on STM topographs. A statistical analysis of the position…
This paper is an expanded edition of the rapid communication published several years ago by the author (Phys. Rev. B, v76, 041402(R), 2007) on the simulation of wetting transition of water on graphite, aiming to provide more details on the…
A full, nonperturbative renormalization group analysis of interacting electrons in a graphite layer is performed, in order to investigate the deviations from Fermi liquid theory that have been observed in the experimental measures of a…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
By using the generalized version of the Shell Theorem analytical equations are derived to calculate the electric energy of a charged sphere and the field energy of the electrolyte inside and around the sphere. These electric energies are…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
We employ electrostatic force microscopy to study the electrostatic environment of graphene sheets prepared with the micro-mechanical exfoliation technique. We detect the electric dipole of residues left from the adhesive tape during…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
Recent experiments have shown that the out-of-plane dielectric constant of water confined in nanoslits of graphite and hexagonal boron nitride (hBN) is vanishingly small. Despite extensive effort based mainly on classical force-field…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
The electrolyte (comprising of solute ions and solvents) flow-through the porous media is frequently encountered in nature or in many engineering applications, such as the electrochemical systems, manufacturing of composites, oil…
Polarization of the interface, spontaneously occurring when water is in contact with hydrophobic solutes or air, couples with the uniform external field to produce a non-zero force acting on a suspended particle. This force exists even in…
Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…