The DOI matches its Crossref record; 19 of the 19 references it cites were found in a registry or an index.
Why Is the Partial Molar Volume of CO2 So Small When Dissolved in a Room Temperature Ionic Liquid? Structure and Dynamics of CO2 Dissolved in [Bmim+] [PF6-]
Abstract
When supercritical CO2 is dissolved in an ionic liquid, its partial molar volume is much smaller than that observed in most other solvents. In this article we explore in atomistic detail and explain in an intuitive way the peculiar volumetric behavior experimentally observed when supercritical CO2 is dissolved in 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim+] [PF6(-)]). We also provide physical insight into the structure and dynamics occurring across the boundary of the CO2 ionic liquid interface. We find that the liquid structure of [Bmim+] [PF6(-)] in the presence of CO2 is nearly identical to that in the neat ionic liquid (IL) even at fairly large mole fractions of CO2. Our simulations indicate, in agreement with experiments, that partial miscibilities of one fluid into the other are very unsymmetrical, CO2 being highly soluble in the ionic liquid phase while the ionic liquid is highly insoluble in the CO2 phase. We interpret our results in terms of the size and shape of spontaneously forming cavities in the ionic liquid phase, and we propose that CO2 occupies extremely well-defined locations in the IL. Even though our accurate prediction of cavity sizes in the neat IL indicates that these cavities are small compared with the van der Waals radius of a single carbon or oxygen atom, CO2 appears to occupy a space that was for the most part a priori "empty".
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Canonical dynamics: Equilibrium phase-space distributions
Hoover, W. G. (1985) · Physical Review A · doi:10.1103/physreva.31.1695 · Cited by 23,465
Polymorphic transitions in single crystals: A new molecular dynamics method
Parrinello, M., & Rahman, A. (1981) · Journal of Applied Physics · doi:10.1063/1.328693 · Cited by 19,790
Jorgensen, W. L., Maxwell, D. S., & Tirado-Rives, J. (1996) · Journal of the American Chemical Society · doi:10.1021/ja9621760 · Cited by 15,409
GROMACS 3.0: a package for molecular simulation and trajectory analysis
Lindahl, E., Hess, B., & van der Spoel, D. (2001) · Journal of Molecular Modeling · doi:10.1007/s008940100045 · Cited by 6,977
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
Martyna, G. J., Klein, M. L., & Tuckerman, M. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463940 · Cited by 5,924
Constant pressure molecular dynamics algorithms
Martyna, G. J., Tobias, D. J., & Klein, M. L. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467468 · Cited by 5,804
Green processing using ionic liquids and CO2
Blanchard, L. A., Hancu, D., Beckman, E. J., & Brennecke, J. F. (1999) · Nature · doi:10.1038/19887 · Cited by 2,008
Why Is CO2 So Soluble in Imidazolium-Based Ionic Liquids?
Cadena, C., Anthony, J. L., Shah, J. K., Morrow, T. I., Brennecke, J. F., & Maginn, E. J. (2004) · Journal of the American Chemical Society · doi:10.1021/ja039615x · Cited by 1,518
Anion Effects on Gas Solubility in Ionic Liquids
Anthony, J. L., Anderson, J. L., Maginn, E. J., & Brennecke, J. F. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp046404l · Cited by 1,058
High-Pressure Phase Behavior of Ionic Liquid/CO2 Systems
Blanchard, L. A., Gu, Z., & Brennecke, J. F. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp003309d · Cited by 1,018
Anthony, J. L., Maginn, E. J., & Brennecke, J. F. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp020631a · Cited by 974
Solubilities and Diffusivities of Carbon Dioxide in Ionic Liquids: [bmim][PF6] and [bmim][BF4]
Shiflett, M. B., & Yokozeki, A. (2005) · Industrial & Engineering Chemistry Research · doi:10.1021/ie058003d · Cited by 627
A Simulation Study of Water−Dialkylimidazolium Ionic Liquid Mixtures
Hanke, C. G., & Lynden-Bell, R. M. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp034221d · Cited by 384
Baltus, R. E., Culbertson, B. H., Dai, S., Luo, H., & DePaoli, D. W. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp036051a · Cited by 333
Long-distance transport of pollen into the Arctic
Campbell, I. D., McDonald, K., Flannigan, M. D., & Kringayark, J. (1999) · Nature · doi:10.1038/19891 · Cited by 206
Comparison of the phase behavior of some selected binary systems with ionic liquids
Shariati, A., Gutkowski, K., & Peters, C. J. (2005) · AIChE Journal · doi:10.1002/aic.10384 · Cited by 176
High-pressure phase equilibria of systems with ionic liquids
Shariati, A., & Peters, C. J. (2005) · The Journal of Supercritical Fluids · doi:10.1016/j.supflu.2004.11.011 · Cited by 149
Rabani, E., Gezelter, J. D., & Berne, B. J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474927 · Cited by 138
Self-citationMacroscopic and microscopic properties of solutions of aromatic compounds in an ionic liquid
Harper, J. B., & Lynden-Bell, R. M. (2004) · Molecular Physics · doi:10.1080/00268970410001668570 · Cited by 108
Cited by
Carbon capture and storage update
Boot-Handford, M. E., Abanades, J. C., Anthony, E. J., Blunt, M. J., Brandani, S., Mac Dowell, N., Fernández, J. R., Ferrari, M.-C., Gross, R., Hallett, J. P., et al. (2014) · Energy Environ. Sci. · doi:10.1039/c3ee42350f · Cited by 2,386
Structure and Nanostructure in Ionic Liquids
Hayes, R., Warr, G. G., & Atkin, R. (2015) · Chemical Reviews · doi:10.1021/cr500411q · Cited by 2,293
Understanding Ionic Liquids at the Molecular Level: Facts, Problems, and Controversies
Weingärtner, H. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200604951 · Cited by 1,543
Gas Solubility in Ionic Liquids
Lei, Z., Dai, C., & Chen, B. (2014) · Chemical Reviews · doi:10.1021/cr300497a · Cited by 1,038
TRAVIS—A free analyzer for trajectories from molecular simulation
Brehm, M., Thomas, M., Gehrke, S., & Kirchner, B. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005078 · Cited by 770
Metadata
- Authors
- Huang, X., Margulis, C. J., Li, Y., & Berne, B. J.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-11-23
- Volume
- 127
- Issue
- 50
- Pages
- 17842-17851
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2081453625
- Cited by
- 353
- References
- 19
- FWCI
- 6.36
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
