ArticleNanomaterials (Basel, Switzerland)2023
Molecular Simulation of CO
Article in Nanomaterials (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
4 citing papers in PubMed.
- Gas exclusion zones in Type II porous liquids.Chemical science · 2026Article
- Wettability Effect on Nanoconfined Water's Spontaneous Imbibition: Interfacial Molecule-Surface Action Mechanism Based on the Integration of Profession and Innovation.Nanomaterials (Basel, Switzerland) · 2025Article
- CONanomaterials (Basel, Switzerland) · 2025Article
- Molecular Simulation of SOInternational journal of molecular sciences · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
In this study we analyse from a theoretical perspective the encapsulation of both gaseous H2 and CO2 at different conditions of pressure and temperature in a Type II porous liquid, composed by nanometric scale cryptophane-111 molecules dispersed in dichloromethane, using atomistic molecular dynamics. Gaseous H2 tends to occupy cryptophane-111's cavities in the early stages of the simulation; however, a remarkably greater selectivity of CO2 adsorption can be seen in the course of the simulation. Calculations were performed at ambient conditions first, and then varying temperature and pressure, obtaining some insight about the different adsorption found in each case. An evaluation of the host molecule cavities accessible volume was also performed, based on the guest that occupies the pore. Finally, a discussion between the different intermolecular host-guest interactions is presented, justifying the different selectivity obtained in the molecular simulation calculations. From the results obtained, the feasibility of a renewable separation and storage method for CO2 using these nanometric scale porous liquids is pointed out.
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Registered trials
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