Hydrogen sulfide capture: from absorption in polar liquids to oxide, zeolite, and metal–organic framework adsorbents and membranes
Hydrogen sulfide removal is a long-standing economic and environmental challenge faced
by the oil and gas industries. H2S separation processes using reactive and non-reactive …
by the oil and gas industries. H2S separation processes using reactive and non-reactive …
Choline-based deep eutectic solvents for CO2 separation: Review and thermodynamic analysis
Y Zhang, X Ji, X Lu - Renewable and Sustainable Energy Reviews, 2018 - Elsevier
CO 2 separation plays an important role in energy saving and CO 2 emission reduction, both
of which are necessary to address the issue of global warming. Ionic liquids (ILs) have been …
of which are necessary to address the issue of global warming. Ionic liquids (ILs) have been …
Cassandra: An open source Monte Carlo package for molecular simulation
Cassandra is an open source atomistic Monte Carlo software package that is effective in
simulating the thermodynamic properties of fluids and solids. The different features and …
simulating the thermodynamic properties of fluids and solids. The different features and …
Alchemical free energy and hamiltonian replica exchange molecular dynamics to compute hydrofluorocarbon isotherms in imidazolium-based ionic liquids
Ionic liquids (ILs) have shown promise for applications that leverage differential gas
solubility in an IL solvent, eg, gas separations. Although most available literature provides …
solubility in an IL solvent, eg, gas separations. Although most available literature provides …
[HTML][HTML] Computation of gas solubilities in choline chloride urea and choline chloride ethylene glycol deep eutectic solvents using Monte Carlo simulations
Deep eutectic solvents (DESs) are considered as green alternatives to room temperature
ionic liquids (RTILs), due to their lower-cost synthesis and more environmentally friendly …
ionic liquids (RTILs), due to their lower-cost synthesis and more environmentally friendly …
Size matters: a computational study of hydrogen absorption in ionic liquids
A Rivera-Pousa, R Lois-Cuns… - Journal of Chemical …, 2023 - ACS Publications
We combined both density functional theory and classical molecular dynamics simulations
to investigate the molecular mechanisms governing hydrogen solvation in a total of 12 ionic …
to investigate the molecular mechanisms governing hydrogen solvation in a total of 12 ionic …
On the performance of confined deep eutectic solvents and ionic liquids for separations of carbon dioxide from methane: molecular dynamics simulations
Classical molecular dynamics simulations were used to investigate the performance of slit
graphite and titania (rutile) pores of 5.2 nm in width, partially and completely filled with deep …
graphite and titania (rutile) pores of 5.2 nm in width, partially and completely filled with deep …
Quasi-universal solubility behavior of light gases in imidazolium-based ionic liquids with varying anions: a molecular dynamics simulation study
In this work, the temperature-dependent solvation behavior of a number of important light
gases, such as carbon dioxide, xenon, krypton, argon, oxygen, methane, nitrogen, neon …
gases, such as carbon dioxide, xenon, krypton, argon, oxygen, methane, nitrogen, neon …
Molecular simulation study of the performance of supported ionic liquid phase materials for the separation of carbon dioxide from methane and hydrogen
Molecular dynamics and Gibbs ensemble Monte Carlo simulations were used to compute
the self-diffusion coefficients and solubilities of CO2, CH4, and H2 in model membranes …
the self-diffusion coefficients and solubilities of CO2, CH4, and H2 in model membranes …
Molecular simulation of ionic polyimides and composites with ionic liquids as gas-separation membranes
Polyimides are at the forefront of advanced membrane materials for CO2 capture and gas-
purification processes. Recently, ionic polyimides (i-PIs) have been reported as a new class …
purification processes. Recently, ionic polyimides (i-PIs) have been reported as a new class …