CO2 and SO2 Capture by Cryptophane-111 Porous Liquid: Insights from Molecular Dynamics Simulations and Computational Chemistry

Nanomaterials, Journal Year: 2025, Volume and Issue: 15(8), P. 616 - 616

Published: April 17, 2025

A computational study of the encapsulation a gaseous mixture CO2 and SO2 in Type II porous liquid is performed under different conditions. The system composed cryptophane-111 molecules dispersed dichloromethane, it described using classic molecular dynamics at atomistic resolution. Gaseous tends to almost fully occupy cryptophane-111’s cavities during first phases simulation, and, afterwards, surpassed by SO2’s tendency for occupation. Calculations are five temperatures range 273 K–310 K, finding positive correlation between adsorption temperature. An evaluation radial distribution function with respect employed quantify number captured molecules, an energy Density Functional Theory methods also evaluate relative stability two gases inside liquid.

Language: Английский

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A comprehensive review on ionic liquids and ionic hybrid materials for CO2 separation

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 360, P. 130997 - 130997

Published: Dec. 9, 2024

Language: Английский

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Postmodification of UiO-66-NH₂ Enhances the Interfacial Interaction of Mixed Matrix Membranes for Efficient CO₂/N₂ Separation

ACS Applied Polymer Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 23, 2024

MOFs-filled mixed matrix membranes (MMMs) have great potential to break the trade-off effects of traditional gas separation membranes. However, achieving good interfacial compatibility and adequate dispersion MOF is not straightforward. In this study, a continuous postmodification was developed for advanced CO2/N2 MMMs. UiO-66-NH2 easily modified with trimesoyl chloride (UiO-66-TMC) polyethylene glycol (UiO-66-PEG) sequentially, which utilized as fillers construct polyimide (PI) (MMMs). Rich interactions between PI polymer contribute efficient CO2 N2 separation. At 25 °C 0.1 MPa, UiO-66-TMC/PI MMMs showed selectivity 55.3, permeability 616.17 Barrer, those are 56.7 686 Barrer UiO-66-PEG200/PI Both their performances exceed 2008 Robeson upper bound. The ether bonds in PEG exhibit strong molecules improve dissolution selectivity. Meanwhile, introduction organic ingredients realized within matrix. This work lays groundwork further fabrication highly selective materials specific microscopic interface structures properties.

Language: Английский

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Electrostatic-assisted fabrication of hollow carbon sphere-based porous liquids for gas selective adsorption

Fuel, Journal Year: 2024, Volume and Issue: 380, P. 133260 - 133260

Published: Sept. 23, 2024

Language: Английский

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