Related papers: Modeling the Generic Breakthrough Curve for Adsorp…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
The first-order reversal curve (FORC) method for analysis of systems undergoing hysteresis is applied to dynamical models of electrochemical adsorption. In this setting, the method can not only differentiate between discontinuous and…
Coherent control, a central concept in physics and chemistry, has sparked significant interest due to its ability to fine-tune interference effects in atoms and individual molecules for applications ranging from light-harvesting complexes…
A systematic fieldtheoretic description of critical adsorption on curved objects such as spherical or rodlike colloidal particles immersed in a fluid near criticality is presented. The temperature dependence of the corresponding order…
In this work, a thermal energy transfer problem in a one-dimensional multilayer body is theoretically analyzed, considering diffusion, advection, internal heat generation or loss linearly dependent on temperature in each layer, as well as…
The moisture absorption in granulated materials used in foundry technologies is analyzed. The absorption process has a diffusive behavior mainly. A simple experimental technique, in which the wet weight increment was recorded as the…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…
The concentration of nanosheet suspensions is an important technological parameter which is commonly measured by optical spectroscopy using the absorption coefficient to transform absorbance into concentration. However for all 2D materials,…
Lattice model of directed self avoiding walk has been solved analytically to investigate adsorption desorption phase transition behaviour of a semiflexible sequential copolymer chain on a two dimensional impenetrable surface perpendicular…
Within the domain of molecular communications, researchers mimic the techniques in nature to come up with alternative communication methods for collaborating nanomachines. This work investigates the channel transfer function for molecular…
An infinite hierarchy of layering transitions exists for model polymers in solution under poor solvent or low temperatures and near an attractive surface. A flat histogram stochastic growth algorithm known as FlatPERM has been used on a…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
When a fluid carrying a passive solute flows quickly through porous media, three key macroscale transport mechanisms occur. These mechanisms are diffusion, advection and dispersion, all of which depend on the microstructure of the porous…
The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The inclusion of non-local collective…
We introduce a model description of femtosecond laser induced desorption at surfaces. The substrate part of the system is taken into account as a (possibly semi-infinite) linear chain. Here, being especially interested in the early stages…
Absorption imaging and spectroscopy can probe the dynamics of an ultracold neutral plasma during the first few microseconds after its creation. Quantitative analysis of the data, however, is complicated by the inhomogeneous density…
A lattice gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of site: (a line of) ``axial'' sites and surrounding ``cylindrical shell'' sites, in ratio 1:7. The…
In this paper, we present a new implementation of the Multicomponent Potential Theory of Adsorption model. The proposed interpretation establishes a clear cut between parameters that depends on the adsorbent from those depending on the…
Nanopore-based sensing platforms have transformed single-molecule detection and analysis. The foundation of nanopore translocation experiments lies in conductance measurements, yet existing models, which are largely phenomenological, are…
Relating the electromagnetic scattering and absorption properties of an individual particle to the reflection and transmission coefficients of a two-dimensional material composed of these particles is a crucial concept that has driven both…