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Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

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A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

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MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...

Iop Publishing Ltd2024

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The heat capacity of a material is a fundamental property of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most m ...

NATURE PORTFOLIO2022

Metal-organic Frameworks (MOFs) are a class of crystalline porous materials with exceptionally high surface area, chemical tunability and stability. Due to alarming CO2 emission and global concern, research is focused on developing porous materials like MO ...

EPFL2022

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Functionalizing metal–organic frameworks (MOFs) with amines is a commonly used strategy to enhance their performance in CO2 capture applications. As such, in this work, a two-step strategy to covalently functionalize NH2-containing MOFs with short chain po ...

2021

Metal-Organic Frameworks (MOFs) are a class of porous materials that are applicable in many energy and environmentally relevant areas, due to their unique features including unprecedented internal surface areas and easy chemical tunability. Gas separation ...

EPFL2020

CO2 chemical transformations using metal-organic frameworks

Serhii Shyshkanov

During the last decades, intensive efforts have been applied to tackle the enormous emissions of CO2 into atmosphere. These efforts include not only developing efficient carbon capture techniques, but also the introduction of new ways to transform the capt ...

EPFL2020

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

Berend Smit, Seyedmohamad Moosavi, Matthew David Witman, Sudabeh Jawahery, Nakul Rampal

We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...

2019

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Venkat Kapil

Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...

2019

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Berend Smit, Susana Garcia Lopez, Kyriakos Stylianou, Seyedmohamad Moosavi, Peter George Boyd, Andrzej Gladysiak, Christopher Patrick Ireland, Arunraj Chidambaram, Enrique Garcia Diez

Limiting the increase of CO2 in the atmosphere is one of the largest challenges of our generation(1). Because carbon capture and storage is one of the few viable technologies that can mitigate current CO2 emissions(2), much effort is focused on developing ...

2019