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Peer-reviewedCC BYJournal of Physical Chemistry Letters

Entropic Control of Ethylene and Acetylene Uptake in Silicon-Functionalized Ionic Liquids? An Experimental and Molecular Dynamics Study

  • Eduards Bakis1
  • Kateryna Goloviznina2,3
  • Inês C M Vaz2
  • Nithavong Cam2
  • Agilio Padua2
  • Margarida Costa Gomes2
  1. 1Department of Chemistry, Faculty of Medicine and Life Sciences, University of Latvia, Jelgavas 1, RigaLV-1004, Latvia.
  2. 2Laboratoire de Chimie, ENS de Lyon and CNRS, 46 allée d'Italie, 69364Lyon, France.
  3. 3ICSM, University of Montpellier, CEA, CNRS, ENSCM, 30207Bagnols-sur-Ceze, France.
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Abstract

Distinguishing and rationalizing the physical absorption of small hydrocarbon gases is inherently challenging due to their nonpolar character. Similar interaction energetics obscure the molecular origin of solubility trends. Herein we combine isochoric saturation measurements and polarizable (CL&Pol) molecular dynamics simulations to examine ethylene absorption in seven silicon-functionalized imidazolium ionic liquids and extend the analysis to acetylene. Ethylene uptake increases with cation flexibility and free volume, with siloxane-functionalized cations and [NTf2]- salts giving the highest solubility. Thermodynamic analysis shows that differences in ethylene solubility are driven mainly by entropy, consistent with cavity formation in nonpolar regions as the dominant uptake mechanism. Simulations reproduce these trends and reveal that acetylene, unlike ethylene, also benefits from specific solute-anion interactions, especially with more basic anions. These results provide clear design rules for reversible C2-hydrocarbon sorbents: increase cation flexibility to enhance ethylene absorption, and tune anion basicity to amplify acetylene uptake selectively.

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Cite

BibTeXRIS
BibTeX
@article{bakis2026entropic,
  title = {{Entropic Control of Ethylene and Acetylene Uptake in Silicon-Functionalized Ionic Liquids? An Experimental and Molecular Dynamics Study}},
  author = {Eduards Bakis and Kateryna Goloviznina and Inês C M Vaz and Nithavong Cam and Agilio Padua and Margarida Costa Gomes},
  journal = {Journal of Physical Chemistry Letters},
  year = {2026},
  month = sep,
  doi = {10.1021/acs.jpclett.6c01430},
  url = {https://hal.science/hal-05783756v1},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Entropic Control of Ethylene and Acetylene Uptake in Silicon-Functionalized Ionic Liquids? An Experimental and Molecular Dynamics Study
AU  - Eduards Bakis
AU  - Kateryna Goloviznina
AU  - Inês C M Vaz
AU  - Nithavong Cam
AU  - Agilio Padua
AU  - Margarida Costa Gomes
PY  - 2026
DA  - 2026/09/01
JO  - Journal of Physical Chemistry Letters
DO  - 10.1021/acs.jpclett.6c01430
UR  - https://hal.science/hal-05783756v1
AB  - Distinguishing and rationalizing the physical absorption of small hydrocarbon gases is inherently challenging due to their nonpolar character. Similar interaction energetics obscure the molecular origin of solubility trends. Herein we combine isochoric saturation measurements and polarizable (CL&Pol) molecular dynamics simulations to examine ethylene absorption in seven silicon-functionalized imidazolium ionic liquids and extend the analysis to acetylene. Ethylene uptake increases with cation flexibility and free volume, with siloxane-functionalized cations and [NTf2]- salts giving the highest solubility. Thermodynamic analysis shows that differences in ethylene solubility are driven mainly by entropy, consistent with cavity formation in nonpolar regions as the dominant uptake mechanism. Simulations reproduce these trends and reveal that acetylene, unlike ethylene, also benefits from specific solute-anion interactions, especially with more basic anions. These results provide clear design rules for reversible C2-hydrocarbon sorbents: increase cation flexibility to enhance ethylene absorption, and tune anion basicity to amplify acetylene uptake selectively.
SN  - 1948-7185
SN  - 1948-7185
ER  -