ArticleACS applied materials & interfaces2024
Efficient Modeling of Water Adsorption in MOFs Using Interpolated Transition Matrix Monte Carlo.
Article in ACS applied materials & interfaces, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- A Review of Ammonia (NH3) Adsorption in Porous Solids.Chemical reviews · 2026Article
- Rapid Exploration of Mixture Adsorption via Adiabatic Sampling.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Adsorption Hysteresis Under Control: Tuning Host-Guest Interactions via a Genetic Algorithm.ACS nano · 2026Article
- Computational Modeling of Reticular Materials: The Past, the Present, and the Future.Advanced materials (Deerfield Beach, Fla.) · 2025Review
- Inverse Design of Metal-Organic Frameworks for CHAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Water Adsorption in Metal-Organic Frameworks: Characteristics, Mechanisms, and Structure-Property Relationships.Journal of the American Chemical Society · 2025Article
- Evaluation of Hydrophobic, Hydrophilic, and Water Adsorption Properties of Microporous Metal-Organic Framework Materials by Unified Isotherm Analysis.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- Identification of Metal-Organic Frameworks for near Practical Energy Limit COACS central science · 2025Article
- Highly effective microporous and mesoporous metal-organic frameworks for effective ivermectin adsorption in water treatment and delivery systems.RSC advances · 2025Article
- Small Rotations, Big Effects: Lessons from Water Adsorption in NU-1000.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Water Sorption Properties and Hydrothermal Stability of Al-Containing Metal-Organic Frameworks CAU-10 and MIL-96 Studied Using Quasi-Equilibrated Thermodesorption.Molecules (Basel, Switzerland) · 2024Article
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Authors and funding
3 authors.
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Abstract
With the specter of accelerating climate change, securing access to potable water has become a critical global challenge. Atmospheric water harvesting (AWH) through metal-organic frameworks (MOFs) emerges as one of the promising solutions. The standard numerical methods applied for rapid and efficient screening for optimal sorbents face significant limitations in the case of water adsorption (slow convergence and inability to overcome high energy barriers). To address these challenges, we employed grand canonical transition matrix Monte Carlo (GC-TMMC) methodology and proposed an efficient interpolation scheme that significantly reduces the number of required simulations while maintaining accuracy of the results. Through the example of water adsorption in three MOFs: MOF-303, MOF-LA2-1, and NU-1000, we show that the extrapolation of the free energy landscape allows for prediction of the adsorption properties over a continuous range of pressure and temperature. This innovative and versatile method provides rich thermodynamic information, enabling rapid, large-scale computational screening of sorbents for adsorption, applicable for a variety of sorbents and gases. As the presented methodology holds strong applicative potential, we provide alongside this paper a modified version of the RASPA2 code with a ghost swap move implementation and a Python library designed to minimize the user's input for analyzing data derived from the TMMC simulations.
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