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Molecular Thermodynamics of Nanostructured Materials: Trends and Prospects

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Nanoscience".

Deadline for manuscript submissions: closed (15 June 2024) | Viewed by 1429

Special Issue Editors


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LAQV-REQUIMTE, Department of Chemistry, Faculdade de Ciências e Tecnologia, NOVA University Lisbon, 2829-516 Caparica, Portugal
Interests: thermodynamics; physical-chemistry; molecular simulation; DNA; clathrate hydrates; carbon nanotubes

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Guest Editor
LAQV-REQUIMTE, Department of Chemistry, NOVA University Lisbon, 2829-516 Caparica, Portugal
Interests: separation processes; process intensification; adsorption; CO2 capture; biogas upgrading
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Special Issue Information

Dear Colleagues,

Owing to their nanoscopic-like dimensions, solids whose unit cells lie in the range (10‒9–10‒6)m can exhibit strikingly different properties when compared to their classical macroscopic analogues; systems such as H2O ices and clathrate hydrates, carbon nanotubes, metal-organic frameworks, disordered carbon lattices and others, are paradigms of such materials.

This special issue of IJMS focus on understanding and rationalizing, from within a molecular perspective, the influence played by nanoscopic solids upon the thermodynamic properties, ranging from a molecular and mesoscale level up to a process-like scale, spanning across multiple nanomaterials and applications. Contributions from experimental, simulation and theoretical backgrounds, and also a combination of them are welcomed.

We invite the submission of papers in the form of reviews, original research articles and short communications, whilst focusing on the molecular-level understanding of nanostructured materials and/or their interactions with other substances.

With this special issue we hope to provide an overview of recent advances on the molecular thermodynamics of nanostructured materials, providing an up-to-date roadmap able to cater for the journal’s broad readership.

Dr. Fernando J.A.L. Cruz
Dr. Rui P. P. L. Ribeiro
Guest Editors

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Keywords

  • nanomaterials
  • thermodynamics
  • applications
  • synthesis

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Published Papers (1 paper)

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Research

12 pages, 3430 KiB  
Article
Adsorption of Carbon Dioxide and Nitrogen in Co3(ndc)3(dabco) Metal–Organic Framework
by Rui Pedro Pinto Lopes Ribeiro and José Paulo Barbosa Mota
Int. J. Mol. Sci. 2024, 25(18), 9951; https://doi.org/10.3390/ijms25189951 - 15 Sep 2024
Abstract
Metal–organic frameworks (MOFs) are promising materials for processes such as carbon dioxide (CO2) capture or its storage. In this work, the adsorption of CO2 and nitrogen (N2) in Co3(ndc)3(dabco) MOF (ndc: 2,6-naphthalenedicarboxylate; dabco: 1,4-diazabicyclo[2.2.2]octane) [...] Read more.
Metal–organic frameworks (MOFs) are promising materials for processes such as carbon dioxide (CO2) capture or its storage. In this work, the adsorption of CO2 and nitrogen (N2) in Co3(ndc)3(dabco) MOF (ndc: 2,6-naphthalenedicarboxylate; dabco: 1,4-diazabicyclo[2.2.2]octane) is reported for the first time over the temperature range of 273–323 K and up to 35 bar. The adsorption isotherms are successfully described using the Langmuir isotherm model. The heats of adsorption for CO2 and N2, determined through the Clausius–Clapeyron equation, are 20–27 kJ/mol and 10–11 kJ/mol, respectively. The impact of using pressure and/or temperature swings on the CO2 working capacity is evaluated. If a flue gas with 15% CO2 is fed at 6 bar and 303 K and regenerated at 1 bar and 373 K, 1.58 moles of CO2 can be captured per kg of MOF. The analysis of the multicomponent adsorption of typical flue gas streams (15% CO2 balanced with N2), using the ideal adsorbed solution theory (IAST), shows that at 1 bar and 303 K, the CO2/N2 selectivity is 11.5. In summary, this work reports essential data for the design of adsorption-based processes for CO2 capture using a Co3(ndc)3(dabco) MOF, such as pressure swing adsorption (PSA). Full article
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