Related papers: Wetting of Argon on CO2
Grand canonical simulations are used to calculate adsorption isotherms of various classical gases on alkali metal and Mg surfaces. Ab initio adsorption potentials and Lennard-Jones gas-gas interactions are used. Depending on the system, the…
We have studied by means of Density-Functional calculations the wetting properties of Ar and Ne adsorbed on a plane whose adsorption properties simulate the Li and Na surfaces. We use reliable ab-initio potentials to model the gas-substrate…
Nowadays, electrochemical reduction of CO$_2$ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO$_2$, since…
We use the grand canonical Monte Carlo method to study the nature of wetting transitions on a variety of heterogeneous surfaces. The model system we explore, Ne adsorption on Mg, is one for which a prewetting transition has been found in…
We have studied the wetting properties of He4 adsorbed on the surface of heavy alkali metals by using a non-local free-energy density-functional which describes accurately the surface properties of liquid He4 in the temperature range 0<T<3…
The wetting and filling properties of a fluid adsorbed on a solid grooved substrate are studied by means of a microscopic density functional theory. The grooved substrates are modelled using a solid slab, interacting with the fluid…
The wetting properties of solid substrates with customary (i.e., macroscopic) random roughness are considered as a function of the microscopic contact angle of the wetting liquid and its partial pressure in the surrounding gas phase.…
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…
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
A novel system containing nanoporous materials and carbonate ions is proposed, which is capable to capture CO2 from ambient air simply by controlling the amount of water (humidity) in the system. The system absorbs CO2 from the air when the…
Critical wetting is an elusive phenomenon for solid-fluid interfaces. Using interfacial models we show that the diverging length scales, which characterize complete wetting at an apex, precisely mimic critical wetting with the apex angle…
Mean field analysis of the effective interfacial Hamiltonian shows that with increasing temperature the adsorption on a periodically corrugated substrate can proceed in two steps: first, there is the filling transition in which the…
Wetting transitions have been predicted and observed to occur for various combinations of fluids and surfaces. This paper describes the origin of such transitions, for liquid films on solid surfaces, in terms of the gas-surface interaction…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
The possibility of direct air capture of CO$_2$ in Antarctica is discussed. Because the concentration of H$_2$O in the atmosphere during the Antarctic winter is extremely low, an installation for direct air capture could employ a…
Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme…
We study a $d=2$ discrete solid--on--solid model of complete wetting of a rough substrate with random self--affine boundary, having roughness exponent $\zeta_s$. A suitable transfer matrix approach allows to discuss adsorption isotherms, as…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
A new electron beam-optical procedure is proposed for quasi-cw pumping of high-pressure large-volume He-Ar laser on 4p[1/2]1 - 4s[3/2]2 argon atom transition at the wavelength of 912.5 nm. It consists of creation and maintenance of a…
An exact solution of a two dimensional RSOS model of wetting at a corrugated (periodic) wall is found using transfer matrix techniques. In contrast to mean-field analysis of the same problem the wetting transition remains second-order and…