Journal article
Structure of Novel Phosphonium-Based Ionic Liquids with S and O Substitutions from Experiments and a Mixed Quantum-Classical Approach
The journal of physical chemistry. B, Vol.129(14), pp.3691-3701
04/10/2025
DOI: 10.1021/acs.jpcb.5c00129
PMCID: PMC11995385
PMID: 40146538
Appears in UI Libraries Support Open Access
Abstract
This article presents experimental characterization information and synchrotron X-ray scattering measurements on a set of novel O- and S-substituted phosphonium-based ionic liquids (ILs) all coupled with the bis(fluorosulfonyl)imide (FSI
) anion. The ILs include the ethoxyethyltriethylphosphonium (P
) and triethyl[2-(ethylthio)ethyl]phosphonium (P
) cations, and we contrast results on these with those for unsubstituted triethylpentylphosphonium (P
). The article also introduces a physics-based protocol that combines classical force field studies on larger simulation boxes with classical and first-principles studies on smaller boxes. The method produces significantly improved
(
) functions in the regime which in prior publications we have associated with inter- and intraionic adjacency correlations. By understanding which shorter-range structural changes improve
(
) in the
-regime of interest, we are also able to pinpoint specific deficiencies in the classical force field model. The approach we take should be quite general and could help study other complex liquids on different length scales.
Details
- Title: Subtitle
- Structure of Novel Phosphonium-Based Ionic Liquids with S and O Substitutions from Experiments and a Mixed Quantum-Classical Approach
- Creators
- Raphael Ogbodo - University of IowaGobin Raj Acharya - Rutgers, The State University of New JerseyHo Martin Yuen - Queensborough Community College, CUNYNicole Zmich - Queensborough Community College, CUNYFurong Wang - Brookhaven National LaboratoryHideaki Shirota - Chiba UniversitySharon I Lall-Ramnarine - Queensborough Community College, CUNYJames F Wishart - Brookhaven National LaboratoryAndrew J Nieuwkoop - Rutgers, The State University of New JerseyClaudio J Margulis - University of Iowa
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. B, Vol.129(14), pp.3691-3701
- DOI
- 10.1021/acs.jpcb.5c00129
- PMID
- 40146538
- PMCID
- PMC11995385
- NLM abbreviation
- J Phys Chem B
- ISSN
- 1520-5207
- eISSN
- 1520-5207
- Publisher
- American Chemical Society
- Grant note
- Division of Chemistry: CHE-1954358, CHE-2416844, CHE-1954373, CHE-2416845 National Science Foundation (NSF): NSF CHE-1954373 U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences: DE-SC0012704 NSF: CHE-1954373 PSC-CUNY Research Award: 64249-00-52A NSF SSTEM programCUNY Research Scholars program at QCC: DE-SC0012704 U.S. DOE Office of Science, Office of Workforce Development for Teachers and Scientists Community College Internship program at BNLU.S. Department of Energy, Office of Science, Office of Basic Energy Sciences: DE-AC02-06CH11357
Work at the University of Iowa was originally started under grant CHE-1954358 and finished under grant CHE-2416844, and work at Rutgers University was started under grant CHE-1954373 and finished under grant CHE-2416845, all from the National Science Foundation (NSF). N.Z. was supported under grant NSF CHE-1954373. The work at BNL by J.F.W. and F.W. was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, under contract DE-SC0012704. S.L.-R. received summer support from NSF grant CHE-1954373 awarded to Rutgers University. The work at QCC was supported by the PSC-CUNY Research Award 64249-00-52A. H.M.Y. received support from the NSF SSTEM program and the CUNY Research Scholars program at QCC during the school year and summer support from the U.S. DOE Office of Science, Office of Workforce Development for Teachers and Scientists Community College Internship program at BNL under contract DE-SC0012704. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
- Language
- English
- Electronic publication date
- 03/27/2025
- Date published
- 04/10/2025
- Academic Unit
- Chemistry
- Record Identifier
- 9984802505202771
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