Investigation of the Protolytic Equilibrium of a Highly Brønsted Acidic Ionic Liquid and Residual Water using Raman Spectroscopy
TL;DR: In this article, the 2-sulfoethylammonium triflate [2-Sea][TfO] was investigated by means of Raman spectroscopy.
About: This article is published in Journal of Molecular Liquids.The article was published on 2022-01-01. It has received None citations till now. The article focuses on the topics: Deprotonation & Electrolyte.
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TL;DR: The cclib platform as discussed by the authors is a platform for the development of package-independent computational chemistry algorithms, which can automatically detect, parse, and convert the extracted information into a standard internal representation.
Abstract: There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008
4,451 citations
TL;DR: A near-linear relationship between the magnitude of the scale factor and the proportion of exact exchange is revealed and hybrid DFT calculations using a modified B3-LYP functional are probed.
Abstract: Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational frequencies, zeropoint vibrational energies (ZPVEs), and thermal contributions to enthalpy and entropy have been derived through a least-squares approach from harmonic frequencies determined at more than 100 levels of theory. Wave function procedures (HF, MP2, QCISD, QCISD(T), CCSD, and CCSD(T)) and a large and representative range of density functional theory (DFT) approaches (B3-LYP, BMK, EDF2, M05-2X, MPWB1K, O3-LYP, PBE, TPSS, etc.) have been examined in conjunction with basis sets such as 6-31G(d), 6-31+G(d,p), 6-31G(2df,p), 6-311+G(d,p), and 6-311+G(2df,p). The vibrational frequency scale factors were determined by a comparison of theoretical harmonic frequencies with the corresponding experimental fundamentals utilizing a standard set of 1066 individual vibrations. ZPVE scale factors were generally obtained from a comparison of the computed ZPVEs with experimental ZPVEs for a smaller standard set of 39 molecules, though the effect of expansion to a 48 molecule data set was also examined. In addition to evaluating the scale factors for a wide range of levels of theory, we have also probed the effect on scale factors of varying the percentage of incorporated exact exchange in hybrid DFT calculations using a modified B3-LYP functional. This has revealed a near-linear relationship between the magnitude of the scale factor and the proportion of exact exchange. Finally, we have investigated the effect of basis set size on HF, MP2, B3-LYP, and BMK scale factors by deriving values with basis sets ranging from 6-31G(d) up to 6-311++G(3df,3pd) as well as with basis sets in the cc-pVnZ and aug-cc-pVnZ series and with the TZV2P basis.
2,226 citations
TL;DR: In this paper, the proton conductivity, water content, and methanol vapor permeability of polybenzimidazole films doped with phosphoric acid are investigated as potential polymer electrolytes for use in hydrogen/air and direct methanoline fuel cells.
Abstract: Polybenzimidazole films doped with phosphoric acid are being investigated as potential polymer electrolytes for use in hydrogen/air and direct methanol fuel cells. In this paper, we present experimental findings on the proton conductivity, water content, and methanol vapor permeability of this material, as well as preliminary fuel cell results. The low methanol vapor permeability of these electrolytes significantly reduces the adverse effects of methanol crossover typically observed in direct methanol polymer electrolyte membrane fuel cells.
1,161 citations
TL;DR: In this article, the authors present an overview of the development of proton exchange membrane fuel cells (PEMFCs), including polymer synthesis, membrane casting, physicochemical characterizations and fuel cell technologies.
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678 citations