Related papers: Modelling large mass removal in adsorption columns
Modern observations of the interstellar medium (ISM) in galaxies detect a variety of atomic and molecular species. The goal is to connect these observations to the astrochemical properties of the ISM. 3D hydro-chemical simulations attempt…
We show here that molecular resolution is inherently hybrid in terms of relative separation: If molecules are close to each other, they must be characterized by a fine-grained (geometrically detailed) model, yet if molecules are far from…
Quantitative and realistic computer simulations of mass transfer associated with CO2 disposal in subsurface aquifers is a challenging endeavor. This article has proposed a novel and efficient multiscale modeling framework, and has examined…
We present a detailed analysis of a high resolution spectrum of the damped Ly$\alpha$ system at $z_{\rm abs}$~=~2.8112toward PKS~0528-250. The absorption redshift is slightly larger than the emission redshift of the quasar. We estimate the…
The macroscopic behavior of the solution of a coupled system of partial differential equations arising in the modeling of reaction-diffusion processes in periodic porous media is analyzed. Our mathematical model can be used for studying…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
We construct a mesoscale model of colloidal suspensions that contain solutes reversibly adsorbing onto the colloidal particle surfaces. The present model describes the coupled dynamics of the colloidal particles, the host fluid, and the…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
A theoretical approach to describing transport of an entire ensemble of clusters with different sizes as a single species in gas has been developed. The major assumption is an existence of local partial chemical equilibrium between the…
The mathematical model of surfactant adsorption under mixed barrier-diffusion control is analyzed using techniques from fractional calculus. The kinetic models of Henry, Langmuir, Frumkin, Volmer and van der Waals are considered. First,…
Predicting segregation of granular materials composed of different-sized particles is a challenging problem. In this paper, we develop and implement a theoretical model that captures the interplay between advection, segregation, and…
We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilizes an expanded ensemble in which the insertion and deletion of large particles…
We model the intensity of emission lines from the CO molecule, based on hydrodynamic simulations of spirals, mergers, and high-redshift galaxies with very high resolutions (3pc and 10^3 Msun) and detailed models for the phase-space…
We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
In this article, the hydrogen column densities derived from X-ray observations of type II (hidden) quasars and broad absorption line quasars (BALQSOs) are compared. These column densities represent the amount of absorbing material between…
Despite all advances in multi-dimensional hydrodynamics, investigations of stellar evolution and stellar pulsations still depend on one-dimensional computations. The present work devises an alternative to the mixing length theory or…
We study the adsorption-desorption of fluid molecules on a solid substrate by introducing a schematic model in which the adsorption/desorption transition probabilities are given by irreversible kinetic constraints with a tunable violation…
Flowing granular materials segregate due to differences in particle size (driven by percolation) and density (driven by buoyancy). Modelling the segregation of mixtures of large/heavy particles and small/light particles is challenging due…
Accurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We introduce a comprehensive dataset…