Improved theories for calculating adsorption energy distributions of porous solids
Final Report Abstract
The energetic heterogeneity of classical and state-of-the-art porous solids holds a key position in their evaluation and application in processes such as adsorption, heterogeneous catalysis or gas storage. Methods for the evaluation of experimental adsorption isotherms of gases or liquids on porous solids based on the solution of the adsorption integral equation are already widely used today, e.g. in commercial devices for gas adsorption volumetry, but so far do not provide reliable information on the adsorption energy distributions (AED) of the surfaces of porous solids. In particular, the error of the AED cannot be estimated. The main goal of the project was the calculation of trustworthy AED. For this purpose, a general regularization procedure in the proper sense for solving the adsorption integral equation with Langmuir kernel was developed for the first time in the project. It is shown that for a given choice of the regularization parameter, the approximation error of the AED also vanishes when the error level of the total isotherm vanishes. This means that the quality of the approximation can now be estimated as a function of the error level, which was not possible before. The developed method can be modified for other kernels, insofar as the adsorption integral equation can be transformed into a convolution. The results were verified using gas- and liquid-phase adsorption data, independent experimental methods, and Monte Carlo simulations to better evaluate the information content of AED.
Publications
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Adsorption and immersion on carbon molecular sieves, Vortrag, Int. Konferenz ISSHAC-10, Lublin, August (2018)
T. Hähnel, J. Möllmer, M. Klauck & G. Kalies
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Measurement of liquid-phase adsorption on porous solids Poster, Int. Konferenz ISSHAC-10, Lublin, August (2018)
T. Hähnel, C. Reichenbach, D. Klank, S. Arnrich & G. Kalies
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Adsorption zur Oberflächencharakterisierung, Vortrag, IFP-Symposium Zwickau, Mai (2019)
S. Arnrich & G. Kalies
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Behavior of Microscopic Water Droplets on the External Surface of Metal-Organic Frameworks, Poster, Euro-MOF Konferenz, Paris, Oktober (2019)
A. v. Wedelstedt, H. Chen, G. Kalies & R. Q. Snurr
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Impacts of Entropic Separation Effects Vortrag, AIChE Annual Meeting (Computational Molecular Science), Orlando, November (2019)
A. v. Wedelstedt & Grit Kalies
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Vapor adsorption and liquid immersion experiments on carbon molecular sieves. Adsorption, 26(3), 361-373.
Hähnel, Thomas; Möllmer, Jens; Klauck, Mandy & Kalies, Grit
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Do Internal and External Surfaces of Metal–Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations. Langmuir, 36(43), 13070-13078.
von Wedelstedt, Alexander; Chen, Haoyuan; Kalies, Grit & Snurr, Randall Q.
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Characterization of CMS by Gas and Liquid Adsorption, Vortrag, 3P Workshop on Adsorption and Characterization of Porous Solids, Leipzig, Mai (2021)
S. Arnrich, M. Klauck & G. Kalies
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Liquid adsorption equilibria on carbon molecular sieves, Vortrag, VDI Thermodynamik Kolloquium, Dresden, September (2021)
M. Klauck, J. Guhlmann, T. Hähnel & G. Kalies
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How Important Is the Internal Hydrophobicity of Metal–Organic Frameworks for the Separation of Water/Alcohol Mixtures?. Langmuir, 38(50), 15672-15682.
von Wedelstedt, Alexander; Bockel, Lukas; Flehmig, Nora; Klauck, Mandy & Kalies, Grit
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Liquid adsorption and immersion of two alcohol–water mixtures on carbon molecular sieves. Adsorption, 28(3-4), 137-147.
Klauck, Mandy; Guhlmann, Jonas; Hähnel, Thomas; Hauser, Matthias & Kalies, Grit
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MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal–Organic Frameworks. Journal of Chemical Information and Modeling, 62(5), 1154-1159.
von Wedelstedt, Alexander; Goebel, Gunther & Kalies, Grit
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A natural regularization of the adsorption integral equation with Langmuir-kernel. Journal of Mathematical Chemistry, 61(6), 1248-1274.
Arnrich, Steffen & Kalies, Grit
