Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 126, Issue 6, Pages 1268-1274Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.2c00202
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Funding
- DOE Office of Science by Argonne National Laboratory [DE-AC0206CH11357]
- Multidisciplinary University Research Initiative - Department of the Navy, Office of Naval Research [N00014-20-1-2418]
- Department of Energy Computational Science Graduate Fellowship [DE-FG02-97ER25308]
- Arnold and Mabel Beckman Foundation through a Beckman Young Investigator grant
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Understanding the factors that govern gas absorption in ionic liquids is crucial for developing high-capacity solvents. Experimental probes and molecular dynamics simulations reveal the relationship between liquid structure and gas absorption properties, providing guidance for designing ionic liquids with high gas solubilities.
Understanding the factors that govern gas absorption in ionic liquids is critical to the development of high-capacity solvents for catalysis, electrochemistry, and gas separations. Here, we report experimental probes of liquid structure that provide insights into how free volume impacts the O-2 absorption properties of ionic liquids. Specifically, we establish that isothermal compressibility.measured rapidly and accurately through small-angle X-ray scattering.reports on the size distribution of transient voids within a representative series of ionic liquids and is correlated with O-2 absorption capacity. Additionally, O-2 absorption capacities are correlated with thermal expansion coefficients, reflecting the beneficial effect of weak intermolecular interactions in ionic liquids on free volume and gas absorption capacity. Molecular dynamics simulations show that the void size distribution-in particular, the probability of forming larger voids within an ionic liquid-has a greater impact on O-2 absorption than the total free volume. These results establish relationships between the ionic liquid structure and gas absorption properties that offer design strategies for ionic liquids with high gas solubilities.
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