Density functional theory methods for characterization of porous materials
This review presents the state-of-the-art of adsorption characterization of mesoporous and
microporous materials by using the density functional theory (DFT) methods. The DFT …
microporous materials by using the density functional theory (DFT) methods. The DFT …
Mean-field theory of electrical double layer in ionic liquids with account of short-range correlations
We develop the theory of the electrical double layer in ionic liquids as proposed earlier by
Kornyshev (2007). In the free energy function we keep the so called 'short-range correlation …
Kornyshev (2007). In the free energy function we keep the so called 'short-range correlation …
Molecular simulation of CO2–CH4 competitive adsorption and induced coal swelling
Adsorption isotherms of carbon dioxide (CO 2) and methane (CH 4) provide crucial
information for CO 2 sequestration and exploitation of coal seam gas. In this work, we focus …
information for CO 2 sequestration and exploitation of coal seam gas. In this work, we focus …
Restricted access: on the nature of adsorption/desorption hysteresis in amorphous, microporous polymeric materials
J Jeromenok, J Weber - Langmuir, 2013 - ACS Publications
The phenomenon of low-pressure adsorption/desorption hysteresis, which is commonly
observed in microporous polymers, is investigated by detailed gas adsorption studies …
observed in microporous polymers, is investigated by detailed gas adsorption studies …
Behaviors and influences of water confined within the CSH interlayer: A quenched solid density functional theory study
Water confined within cement paste significantly influences the material's physical and
chemical behaviors. Using quenched solid density functional theory (QSDFT), we …
chemical behaviors. Using quenched solid density functional theory (QSDFT), we …
Prediction of adsorption isotherms and selectivities: Comparison between classical density functional theory based on the perturbed-chain statistical associating fluid …
E Sauer, J Gross - Langmuir, 2019 - ACS Publications
This study gives an assessment of the predictive capability of classical density functional
theory (DFT) for adsorption processes of pure substances and mixtures of spherical and …
theory (DFT) for adsorption processes of pure substances and mixtures of spherical and …
Layering of ionic liquids on rough surfaces
Understanding the behavior of ionic liquids (ILs) either confined between rough surfaces or
in rough nanoscale pores is of great relevance to extend studies performed on ideally flat …
in rough nanoscale pores is of great relevance to extend studies performed on ideally flat …
[BOOK][B] Nanoporous materials: synthesis and applications
Q Xu - 2013 - books.google.com
In the past two decades, the field of nanoporous materials has undergone significant
developments. As these materials possess high specific surface areas, well-defined pore …
developments. As these materials possess high specific surface areas, well-defined pore …
Dynamic and structural properties of room-temperature ionic liquids near silica and carbon surfaces
The dynamic and structural properties of a room-temperature ionic liquid (RTIL) 1-butyl-3-
methyl-imidazolium (trifluoromethanesulfonimide)([C4mim][Tf2N]) confined in silica and …
methyl-imidazolium (trifluoromethanesulfonimide)([C4mim][Tf2N]) confined in silica and …
Deformation of Microporous Carbon during Adsorption of Nitrogen, Argon, Carbon Dioxide, and Water Studied by in Situ Dilatometry
C Balzer, S Braxmeier, AV Neimark, G Reichenauer - Langmuir, 2015 - ACS Publications
Adsorption-induced deformation of a monolithic, synthetic carbon of clearly distinguishable
micro-and mesoporosity was analyzed by in situ dilatometry with N2 (77 K), Ar (77 K), CO2 …
micro-and mesoporosity was analyzed by in situ dilatometry with N2 (77 K), Ar (77 K), CO2 …