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Chemistry

Working Paper

Purity-Constrained TVSA Modeling of Lewatit VPOC 1065 for Direct Air Capture: Bridging Cured Thermodynamics, Process Design and Geometrical Analysis

Mattia Galanti, Kiia Kaaresvirta, Ivo Roghair, Martin van Sint Annaland

Version 1 posted 23 October 2025

273

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Chemistry

Working Paper

How the Discreteness of the Periodic Table Undermines Machine Learning Predictions

Zhibo Wang, Alexander Davis, Rajarshi Dutta, Kanishk Yadav, Ihor Neporozhnii, Oleksandr Voznyy

Version 1 posted 21 July 2025

264

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Chemistry

Working Paper

Unraveling the mechanisms of Zirconium MOFs based Mixed Matrix Membranes Preventing Polysulfide Shuttling

Wenqing Lu, Zhenfeng Pang, Aran Lamaire, Fu Liu, Shan Dai, Moisés L. Pinto, Rezan Demir-Cakan, Kong Ooi Tan, Veronique Van Speybroeck, Vanessa Pimenta, Christian Serre

Version 1 posted 23 August 2023

522

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Chemistry

Working Paper

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

Mihails Arhangelskis, Athanassis Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph Marrett, Ghada Ayoub, Andrew Morris, Omar Farha, Tomislav Friscic, Alexandra Navrotsky

Version 1 posted 11 September 2018

1,062

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Chemistry

Working Paper

A Revised Pseudo-Second Order Kinetic Model for Adsorption, Sensitive to Changes in Sorbate and Sorbent Concentrations

JAY BULLEN, Sarawud Saleesongsom, Dominik Weiss

Version 1 posted 20 March 2020

6,622

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1

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Chemistry

Working Paper

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

Aniket S. Mule, Sergio Mazzotti, Aurelio A. Rossinelli, Marianne Aellen, P. Tim Prins, Johanna C. van der Bok, Simon F. Solari, Yannik M. Glauser, Priyank V. Kumar, Andreas Riedinger, David J. Norris

Version 1 posted 02 December 2020

1,131

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1

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Chemistry

Working Paper

Can a computer “learn” non-linear chromatography?: Experimental validation of physics-based deep neural networks for the simulation of chromatographic processes

Sai Gokul Subraveti, Zukui Li, Vinay Prasad, Arvind Rajendran

Version 2 posted 20 March 2023

657

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Chemistry

Working Paper

Thermal-electrochemical parameters of a high energy lithium-ion cylindrical battery

Kieran O'Regan, Ferran Brosa Planella, W. Dhammika Widanage, Emma Kendrick

Version 1 posted 17 January 2022

4,793

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Chemistry

Working Paper

Quantum Chemical Modelling of Hemicellulose Fast Pyrolysis: β-D-xylopyranose as a Structural Motif

Jacopo Lupi, Mark Kelly, Ailis O'Shea, Mohammad Reza Ghaani, Stephen Dooley

Version 1 posted 03 March 2023

336

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Chemistry

Working Paper

Evaluation of the Temperature Dependence of Vaporization Enthalpy and its Correlation with Surface Tension by Machine Learning and Predictive Correlations

Amin Alibakhshi, Bernd Hartke

Version 3 posted 02 March 2021

2,023

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30 results in modelling in Keywords: modelling

Purity-Constrained TVSA Modeling of Lewatit VPOC 1065 for Direct Air Capture: Bridging Cured Thermodynamics, Process Design and Geometrical Analysis

How the Discreteness of the Periodic Table Undermines Machine Learning Predictions

Unraveling the mechanisms of Zirconium MOFs based Mixed Matrix Membranes Preventing Polysulfide Shuttling

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

A Revised Pseudo-Second Order Kinetic Model for Adsorption, Sensitive to Changes in Sorbate and Sorbent Concentrations

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

Can a computer “learn” non-linear chromatography?: Experimental validation of physics-based deep neural networks for the simulation of chromatographic processes

Thermal-electrochemical parameters of a high energy lithium-ion cylindrical battery

Quantum Chemical Modelling of Hemicellulose Fast Pyrolysis: β-D-xylopyranose as a Structural Motif

Evaluation of the Temperature Dependence of Vaporization Enthalpy and its Correlation with Surface Tension by Machine Learning and Predictive Correlations

30 results in Keywords: modelling