Performance-based screening of porous materials for carbon capture
Computational screening methods have changed the way new materials and processes are
discovered and designed. For adsorption-based gas separations and carbon capture, recent …
discovered and designed. For adsorption-based gas separations and carbon capture, recent …
The CL &Pol polarizable force field for the simulation of ionic liquids and eutectic solvents
Molecular dynamics (MD) simulation, and theoretical chemistry in general, have been
central tools in the study of ionic liquids (ILs) and eutectic solvents, both of which are fluid …
central tools in the study of ionic liquids (ILs) and eutectic solvents, both of which are fluid …
DFT-Quality adsorption simulations in metal–organic frameworks enabled by machine learning Potentials
Nanoporous materials such as metal–organic frameworks (MOFs) have been extensively
studied for their potential for adsorption and separation applications. In this respect, grand …
studied for their potential for adsorption and separation applications. In this respect, grand …
Quantum Informed Machine-Learning Potentials for Molecular Dynamics Simulations of CO2's Chemisorption and Diffusion in Mg-MOF-74
Among various porous solids for gas separation and purification, metal-organic frameworks
(MOFs) are promising materials that potentially combine high CO2 uptake and CO2/N2 …
(MOFs) are promising materials that potentially combine high CO2 uptake and CO2/N2 …
Unraveling the water adsorption mechanism in the mesoporous MIL-100 (Fe) metal–organic framework
Adsorption-based heat transfer (AHT) devices are promising alternatives for green energy
production and (re) usage; however, they are still limited by the low performance of their …
production and (re) usage; however, they are still limited by the low performance of their …
The impact of metal centers in the M-MOF-74 series on formic acid production
The confinement effect of porous materials on the thermodynamical equilibrium of the CO2
hydrogenation reaction presents a cost-effective alternative to transition metal catalysts. In …
hydrogenation reaction presents a cost-effective alternative to transition metal catalysts. In …
Improved Reversible and Selective SO2 Absorption by a Stable Phosphonium Carboxylate Ionic Liquid
The ionic liquid tetrabutylphosphonium 1H-tetrazole-1-acetate,[P4, 4, 4, 4][TetrazC1COO],
appears as promising for the selective and reversible absorption of SO2 at low pressures …
appears as promising for the selective and reversible absorption of SO2 at low pressures …
High-throughput computational screening and machine learning model for accelerated metal–organic frameworks discovery in toluene vapor adsorption
X Liu, R Wang, X Wang, D Xu - The Journal of Physical Chemistry …, 2023 - ACS Publications
Some hazardous gases, like toluene vapor, have caused serious environmental pollution.
The adsorption of toluene using metal–organic frameworks (MOFs) has been considered a …
The adsorption of toluene using metal–organic frameworks (MOFs) has been considered a …
Exploring new sources of efficiency in process-driven materials screening for post-combustion carbon capture
Performance-based screening of porous materials for CO2 capture and gas separation
requires development of multiscale simulation workflows where physiochemical …
requires development of multiscale simulation workflows where physiochemical …
High-throughput computational exploration of MOFs with open Cu sites for adsorptive separation of hydrogen isotopes
Y Chen, X Bai, D Liu, X Fu, Q Yang - ACS Applied Materials & …, 2022 - ACS Publications
Effective separation of hydrogen isotopes still remains one of the extremely challenging
tasks in industry. Compared to the present methods that are energy-and cost-intensive …
tasks in industry. Compared to the present methods that are energy-and cost-intensive …