Related papers: Numerical implementation of the multicomponent pot…
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…
In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate various frameworks to estimate its required essential…
A simple model to fit experimental data of adsorption of gases and vapours on microporous adsorbents (type I isotherms) is proposed. The main assumption is that the adsorbate phase can be divided into identical and non-interacting effective…
We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica using grand canonical Monte Carlo (GCMC) and molecular dynamics…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
Theory of adsorption on a surface with nanolocal defects is proposed. Two efficacy parameters of surface modification for nanotechnological purposes are introduced, where the modification is a creation of nanolocal artificial defects. The…
While the recursive property of entropy is well known in information theory, it is rarely utilized in thermodynamics, despite entropy originating in this field. Moreover, computational tools to implement this concept within first-principles…
Adsorption breakthrough modeling often requires complex software environments and scripting, limiting accessibility for many practitioners. We present AIM, a MATLAB-based graphical user interface (GUI) application that streamlines fixed-bed…
Accurate prediction of hydrogen sorption in fine-grained geological materials is essential for evaluating underground hydrogen storage capacity, assessing caprock integrity, and characterizing hydrogen migration in subsurface energy…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
Application of integral equation theory to complex fluids is reviewed, with particular emphasis to the effects of polydispersity and anisotropy on their structural and thermodynamic properties. Both analytical and numerical solutions of…
I present a Python package developed for fitting Voigt profiles to absorption lines. The software fits multiple components for various atomic lines simultaneously allowing parameters to be tied and fixed. Moreover, the code is able to…
In this paper we derive a class of thermodynamically consistent diffuse-interface mixture models of incompressible multicomponent fluids. The class of mixture models is fully compatible with the continuum theory of mixtures. The resulting…
This work presents a fully physical model of the hydrogen diffusion and trapping kinetics in metals, integrating permeation and thermal desorption within a unified framework. Based on the McNabb and Foster approach, it requires only binding…
We present theory and simulations which allow us to quantitatively calculate the amount of surface adsorption excess of charged nanoparticles onto a charged surface. The theory is very accurate for weakly charged nanoparticles and can be…
The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to…
In this paper, we apply multi-task Gaussian Process (MT-GP) to show that the adsorption energy of small adsorbates on transition metal surfaces can be modeled to a high level of fidelity using data from multiple sources, taking advantage of…
Multi-component fluid flow simulations in multi-scale porous structures often involve regions that are under-resolved at practical computational resolutions. Accurately capturing the contributions from these unresolved regions is critical.…
We present a reduction-consistent and thermodynamically consistent formulation and an associated numerical algorithm for simulating the dynamics of an isothermal mixture consisting of $N$ ($N\geqslant 2$) immiscible incompressible fluids…
Chemiresistive gas sensors transduce gas adsorption into changes in the electrical resistance across a pair of electrodes connected by a sensitive layer of material. This type of sensor is used due to its simple operation, high sensitivity,…