Related papers: Numerical implementation of the multicomponent pot…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
The finite volume algorithm for absorption correction developed by Wunch and Prewitt is examined. This algorithm is based on the numerical integration of the transmission function where three-dimensional quadratic surfaces define the sample…
We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method to path integral simulations and use it to calculate the…
We introduce a Bayesian approach for modeling Voigt profiles in absorption spectroscopy and its implementation in the python package, BayesVP, publicly available at https://github.com/cameronliang/BayesVP. The code fits the absorption line…
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…
We present a convenient, all-in-one framework for the scientific analysis of fully reduced, (integral-field) spectroscopic data. The GIST pipeline (Galaxy IFU Spectroscopy Tool) is entirely written in Python3 and conducts all steps from the…
Accurate methane sorption prediction across heterogeneous coal ranks requires models that combine thermodynamic consistency, efficient knowledge transfer across data-scarce geological systems, and calibrated uncertainty estimates,…
In the present paper we propose a reduced temperature non-equilibrium model for simulating multicomponent flows with inter-phase heat transfer, diffusion processes (including the viscosity and the heat conduction) and external energy…
A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…
The climate crisis demands a rapid shift to sustainable energy technologies and higher efficiency in existing energy systems. Adsorption-based thermochemical energy storage is a promising alternative due to its high energy density and…
In this paper, a mathematical model is developed to describe the evolution of the concentration of compounds through a gas chromatography column. The model couples mass balances and kinetic equations for all components. Both single and…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
In this work we report studies of nitrogen adsorption and desorption onto solid surfaces using computer simulations of the three dimensional Ising model, for systems with complex porous structures at the mesoscopic and microscopic levels. A…
We investigate the graph-based convolutional neural network approach for predicting and ranking gas adsorption properties of crystalline Metal-Organic Framework (MOF) adsorbents for application in post-combustion capture of $\textrm{CO}_2$.…
Theoretical framework for the isosteric heat of adsorption is developed treating the effects of the non-ideal gas behavior and the adsorbed phase volume. Rigorous thermodynamic treatment for the adsorbed phase volume is presented for…
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…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
In this paper we propose and validate a multiscale model for the description of particle diffusion in presence of trapping boundaries. We start from a drift-diffusion equation in which the drift term describes the effect of bubble traps,…
We construct the complete structural phase diagram of polymer adsorption at substrates with attractive stripe-like patterns in the parameter space spanned by the adsorption affinity of the stripes and temperature. Results were obtained by…
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…