[HTML][HTML] Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

H Demir, H Daglar, HC Gulbalkan, GO Aksu… - Coordination Chemistry …, 2023 - Elsevier
The reticular chemistry of metal–organic frameworks (MOFs) allows for the generation of an
almost boundless number of materials some of which can be a substitute for the traditionally …

Performance-based screening of porous materials for carbon capture

AH Farmahini, S Krishnamurthy, D Friedrich… - Chemical …, 2021 - ACS Publications
Computational screening methods have changed the way new materials and processes are
discovered and designed. For adsorption-based gas separations and carbon capture, recent …

The role of machine learning in the understanding and design of materials

SM Moosavi, KM Jablonka, B Smit - Journal of the American …, 2020 - ACS Publications
Developing algorithmic approaches for the rational design and discovery of materials can
enable us to systematically find novel materials, which can have huge technological and …

How reproducible are surface areas calculated from the BET equation?

JWM Osterrieth, J Rampersad, D Madden… - Advanced …, 2022 - Wiley Online Library
Porosity and surface area analysis play a prominent role in modern materials science. At the
heart of this sits the Brunauer–Emmett–Teller (BET) theory, which has been a remarkably …

Identification schemes for metal–organic frameworks to enable rapid search and cheminformatics analysis

BJ Bucior, AS Rosen, M Haranczyk, Z Yao… - Crystal Growth & …, 2019 - ACS Publications
The modular nature of metal–organic frameworks (MOFs) leads to a very large number of
possible structures. High-throughput computational screening has led to a rapid increase in …

MOFX-DB: An online database of computational adsorption data for nanoporous materials

NS Bobbitt, K Shi, BJ Bucior, H Chen… - Journal of Chemical & …, 2023 - ACS Publications
Machine learning and data mining coupled with molecular modeling have become powerful
tools for materials discovery. Metal–organic frameworks (MOFs) are a rich area for this due …

How Can (or Why Should) Process Engineering Aid the Screening and Discovery of Solid Sorbents for CO2 Capture?

A Rajendran, SG Subraveti, KN Pai… - Accounts of Chemical …, 2023 - ACS Publications
Conspectus Adsorption using solid sorbents is emerging as a serious contender to amine-
based liquid absorption for postcombustion CO2 capture. In the last 20+ years, significant …

How reproducible are isotherm measurements in metal–organic frameworks?

J Park, JD Howe, DS Sholl - Chemistry of Materials, 2017 - ACS Publications
Scientific progress is severely impeded if experimental measurements are not reproducible.
Materials chemistry and related fields commonly report new materials with limited attention …

A collection of more than 900 gas mixture adsorption experiments in porous materials from literature meta-analysis

X Cai, F Gharagheizi, LW Bingel, D Shade… - Industrial & …, 2020 - ACS Publications
Information on mixture adsorption equilibrium is vital in developing adsorption-based
separation processes. Because measuring mixture adsorption is more difficult than …

Yesterday, today, and tomorrow. Evolution of a sleeping beauty: The Freundlich isotherm

J Debord, KH Chu, M Harel, S Salvestrini, JC Bollinger - Langmuir, 2023 - ACS Publications
The name of Herbert Freundlich is commonly associated with a power relationship for
adsorbed amount of a substance (C ads) against the concentration in solution (C sln), such …