相关论文: Decoupled algorithm for the multicomponent potenti…
In this paper, we present a detailed numerical implementation of the multicomponent potential theory of adsorption which is among the most accurate gas mixtures adsorption models. The implementation uses the NIST Refprop database to…
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 propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
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…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
We present a method for the decomposition of mass spectra of mixture gases using Bayesian probability theory. The method works without any calibration measurement and therefore applies also to the analysis of spectra containing unstable…
We investigate the competitive adsorption of a two-component gas on the surface of an adsorbent whose adsorption properties vary in adsorption due to the adsorbent deformation. The essential difference of adsorption isotherms for a…
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…
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 existing molecular relaxation models based on both parallel relaxation theory and series relaxation theory cannot extract the contributions of gas compositions to acoustic relaxation absorption in mixtures. In this paper, we propose an…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
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…
Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of…
We consider the demixing problem of two (or more) high-dimensional vectors from nonlinear observations when the number of such observations is far less than the ambient dimension of the underlying vectors. Specifically, we demonstrate an…
Many molecules observed in the interstellar medium are thought to result from thermal desorption of ices. Parameters such as desorption energy and pre-exponential frequency factor are essential to describe the desorption of molecules.…
This work includes a number of novel contributions for the multiple-source adaptation problem. We present new normalized solutions with strong theoretical guarantees for the cross-entropy loss and other similar losses. We also provide new…
Determining the adsorption isotherms is an issue of significant importance in preparative chromatography. A modern technique for estimating adsorption isotherms is to solve an inverse problem so that the simulated batch separation coincides…
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…
We analyze here a model for an adsorbate system composed of many layers by extending a theoretical approach used to describe pattern formation on a monolayer of adsorbates with lateral interactions. The approach shows, in addition to a…
We consider a two-component mixture model with one known component. We develop methods for estimating the mixing proportion and the unknown distribution nonparametrically, given i.i.d.~data from the mixture model, using ideas from shape…