Related papers: Enhanced Saturation Coverages in Adsorption-Desorp…
A binary quenched-annealed hard core mixture is considered in one dimension in order to model fluid adsorbates in narrow channels filled with a random matrix. Two different density functional approaches are employed to calculate adsorbate…
We obtain long series (28 terms or more) for the coverage (occupation fraction) $\theta$, in powers of time $t$ for two models of random sequential adsorption with diffusional relaxation using an efficient algorithm developed by the…
Quantitative analysis of slow light experiments utilising coherent population oscillation (CPO) in a range of saturably absorbing media, including ruby and alexandrite, Er3+:Y2SiO5, bacteriorhodopsin, semi-conductor quantum devices and…
An analytical theory is presented for the damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. The system is treated classically, with the substrate modeled as a semi-infinite elastic continuum and…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
We investigate a modified version of the $AB$ random sequential adsorption model. Specifically, this model involves the deposition of two distinct types of particles onto a lattice, with the constraint that different types cannot occupy…
Protein adsorption/desorption upon nanoparticle surfaces is an important process to understand for developing new nanotechnology involving biomaterials, while atomistic picture of the process and its coupling with protein conformational…
This study presents a methodology for surrogate optimization of cyclic adsorption processes, focusing on enhancing Pressure Swing Adsorption units for carbon dioxide ($CO_{2}$) capture. We developed and implemented a multiple-input,…
This work is aimed at understanding the basic principles of adsorption process in great details as adsorptive separation process has broad applications in the industry. To this end, a simple mathematical model has been used to describe…
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…
Transported chemical reactions in unsaturated porous media are relevant across a range of environmental and industrial applications. Continuum scale dispersive models are often based on equivalent parameters derived from analogy with…
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…
The RPA long range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e, e') and (e, e'p) measurements. Here the Random Phase Approximation (RPA) theory, implemented…
We present a comprehensive theoretical and computational model that explores the behavior of a thin hydrated film bonded to a non-hydrated / impermeable soft substrate in the context of surface and bulk elasticity coupled with surface…
In this paper we analyze the influence of transport mechanisms (diffusion and sedimentation) on the structure of monolayers of particles irreversibly adsorbed on a line. We focus our attention on the dependence of the radial distribution…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
Major components of ices on interstellar grains in molecular clouds - water and carbon oxides - occur at various optical depths. This implies that selective desorption mechanisms are at work. An astrochemical model of a contracting low-mass…
A numerical model is proposed to simulate the adhesion, compression, and subsequent detachment of a micro-liter droplet from a superhydrophobic surface composed of chemically homogeneous pillars arranged in a periodic fashion, replicating a…
We introduce and solve a model of hardcore particles on a one dimensional periodic lattice which undergoes an active-absorbing state phase transition at finite density. In this model an occupied site is defined to be active if its left…
We study how the binding energy, the vibrational frequencies and the adsorption isotherm of CO on Pd(100) are modified when the solid is subject to uniform strain. The parameters controlling the thermodynamics of adsorption (the adsorption…