Accelerating In Silico Discovery of Metal–Organic Frameworks for Ethane/Ethylene and Propane/Propylene Separation: A Synergistic Approach Integrating Molecular …

V Daoo, JK Singh - ACS Applied Materials & Interfaces, 2024 - ACS Publications
Cryogenic distillation, a currently employed method for C2H4/C2H6 and C3H6/C3H8
mixture separation, is energy-intensive, prompting the research toward alternative …

An amine decorated MOF for direct capture of CO 2 from ambient air

M Gupta, V Daoo, JK Singh - Dalton Transactions, 2023 - pubs.rsc.org
A Zn (II)-based metal–organic framework (MOF) was synthesized by the self-assembly of the
dicarboxylate ligand terephthalic acid (TPA), 2-aminoterephthalic acid (NH2-TPA) and N …

Optimizing adsorption refrigeration with MOF-propane integration: a sustainable approach

SM Krishnan, R Sharma, JK Singh - Journal of Materials Chemistry A, 2024 - pubs.rsc.org
The adsorption refrigeration cycle (ARC) is a sustainable refrigeration process that
fundamentally replaces the energy-intensive compressors in a vapor compression cycle …

Efficient Xylene Isomer Separation: Accelerated Screening with Active Learning and Molecular Simulation

M Aqib, V Daoo, JK Singh - Energy & Fuels, 2024 - ACS Publications
Separating xylene isomers is vital in the petrochemical industry, yet it poses a considerable
challenge due to their proximate boiling points, mandating selective adsorbents. This work …

Can MOF-isobutane integration enhance adsorption refrigeration cycle? An accelerated approach using active learning and Monte Carlo simulations

SM Krishnan, JK Singh - Fluid Phase Equilibria, 2024 - Elsevier
In this work, we explored the integration of MOF adsorbents with a low GWP refrigerant
isobutane for application in a sustainable adsorption based refrigeration cycle. An …