Authors
Nuria Aguilar, Sara Rozas, Pedro A Marcos, Alfredo Bol, Santiago Aparicio
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry. Volume 27. Issue 18. Pages e70569. Sep 28, 2026.
Abstract
This research delves into the physicochemical properties and CO2 capture ability of a hydrophobic natural deep eutectic solvent (HNADES) consisting of piperitone (PIP) and linoleic acid in a 1:1 molar ratio. Through a multiscale computational approach involving COSMO-RS calculations, quantum chemistry methods, and molecular dynamics simulations, we demonstrate that the considered system, via the development of strong hydrogen bonding interactions, both homo- and hetero-associations, and in parallel with nonpolar domains through van der Waals interactions, creates a suitable situation for CO2 capture. The nonpolar domains provide space available for accommodating CO2 molecules without interfering with the fluid's hydrogen bonding Gnetwork. Molecular dynamics simulations show that CO2 molecules are adsorbed following a two-step mechanism: first, adsorption at the gas-liquid interface, and second, subsequent migration into the bulk liquid. Upon exposure to a simulated flue gas, the HNADES is significantly selective toward CO2, which permeates the fluid, with N2 and O2 molecules remaining predominantly, in the gas phase. The desorption of the adsorbed CO2 is possible after a heating process, thus enabling sorption-desorption cycles for practical use. This sorbent has advantages of being eco-friendly, having zero vapor pressure, and low water solubility, which makes it an optimal candidate for being involved in sustainable carbon capture technologies.
PMID:
42767822
Bibliographic data and abstract were imported from PubMed on 22 Sep 2026.
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