A developed dual-site Langmuir model to represent the high-pressure methane adsorption and thermodynamic parameters in shale
Comprehending the mechanism of methane adsorption in shales is a crucial step towards
optimizing the development of deep-buried shale gas. This is because the methane …
optimizing the development of deep-buried shale gas. This is because the methane …
Enhancing carbon dioxide separation from natural gas in dynamic adsorption by a new type of bimetallic MOF; MIL-101 (Cr-Al)
AR Jolodar, M Abdollahi, S Fatemi… - Separation and Purification …, 2024 - Elsevier
This study explores the use of a high surface area nano-adsorbent for selective adsorption
and separation of very low concentrations of carbon dioxide from methane. The adsorbent …
and separation of very low concentrations of carbon dioxide from methane. The adsorbent …
Comparison of 3D-cDFT and GCMC simulations for fluid–structure analysis in amorphous carbon nanoporous materials
Investigating fluid behavior in nanoporous materials is essential for gas storage, separation,
and catalysis applications. Here, we present a comparison of two computational methods for …
and catalysis applications. Here, we present a comparison of two computational methods for …
Carbon materials porosity analysis using DFT models for potential application in the recovery of methane from its low-concentration mixtures
E Brodawka, MR Balys, J Jagiello - Chemical Engineering Journal, 2022 - Elsevier
One of the key factors in the adsorption-based processes such as Pressure Swing
Adsorption is the proper selection of the adsorbent material. The primary motivation of this …
Adsorption is the proper selection of the adsorbent material. The primary motivation of this …
Evaluation of methane adsorption isotherms at ambient temperature on carbon materials from NLDFT pore size analysis derived from standard N2 and CO2 …
M Bałys, E Brodawka, J Jagiello - Chemical Engineering Research and …, 2024 - Elsevier
In this paper, we attempt to estimate CH 4 adsorption on carbon materials based on the pore
size distribution (PSD) characteristics evaluated from standard nitrogen and carbon dioxide …
size distribution (PSD) characteristics evaluated from standard nitrogen and carbon dioxide …
Investigating the properties of the water− vapor and water− graphite interfaces by PC-SAFT based density functional theory: A comparative study of different …
J Sang, F Wei - Journal of Molecular Liquids, 2024 - Elsevier
In this work, we apply the perturbed-chain statistical associating fluid theory (PC-SAFT)
based classical density functional theory to investigate the thermodynamics and structures of …
based classical density functional theory to investigate the thermodynamics and structures of …
Classical density functional theory of confined fluids: From getting started to modern applications
V de Morais Sermoud, A de Freitas Gonçalves… - Fluid Phase …, 2024 - Elsevier
The application of classical density functional theory (cDFT) to model confined fluids is an
outstanding example of directly using fundamental scientific knowledge, such as Statistical …
outstanding example of directly using fundamental scientific knowledge, such as Statistical …
Soft fundamental measure theory functional for the Weeks-Chandler-Andersen repulsive potential
We introduce a soft fundamental measure theory functional for the purely repulsive Weeks-
Chandler-Andersen (WCA) fluid. This classical density functional could serve as a reference …
Chandler-Andersen (WCA) fluid. This classical density functional could serve as a reference …
Classical Density Functional for the Weeks-Chandler-Andersen Soft-Sphere Repulsive Potential using Soft Fundamental Measure Theory
KL Finster - 2022 - ir.library.oregonstate.edu
We present a classical density functional to model the soft, repulsive potential of a Weeks-
Chandler-Andersen (WCA) fluid using Soft Fundamental Measure Theory (SFMT) with …
Chandler-Andersen (WCA) fluid using Soft Fundamental Measure Theory (SFMT) with …