Predicting melting points of quaternary ammonium ionic liquidsElectronic supplementary information (ESI) available: training sets B and C. See http://www.rsc.org/suppdata/gc/b3/b301217d/

Eike, David; Brennecke, Joan F.; Maginn, Edward J.

doi:10.1039/b301217d

Cited by 158 publications

(71 citation statements)

References 12 publications

(15 reference statements)

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“…Very few works have systematically studied the qualitative and/or quantitative relationships between the structures of ILs and their fundamental properties, such as melting point, viscosity, density, thermal and electrochemical stability, solvent properties, and surface tension [30][31][32][33][34][35][36][37][38][39]. To better understand the nature of ionic liquids and rationally expand their applications, knowledge of their physical properties is required.…”

Section: Introductionmentioning

confidence: 99%

Applying a QSPR correlation to the prediction of surface tensions of ionic liquids

Gardas

Coutinho

2008

Fluid Phase Equilibria

151

101

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Section: Introductionmentioning

confidence: 99%

Applying a QSPR correlation to the prediction of surface tensions of ionic liquids

Gardas

Coutinho

2008

Fluid Phase Equilibria

151

101

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“…2 The details of how the chemical structure of the ionic liquid affects these various physical characteristics are now beginning to emerge. [3][4][5][6] Less understood, but now of great interest, are the associated chemical properties that manifest in the condensed phase such as relative basicity (or acidity), oxidative (or reductive) capacity, thermal stability, electrochemical reactivity, and catalytic or combustion efficiency of the component ions. [7][8][9] Recent interest in room temperature ionic liquids has grown immensely, as their synthetic routes have been optimized.…”

Section: Introductionmentioning

confidence: 99%

Fourier Transform Infrared Studies in Hypergolic Ignition of Ionic Liquids

et al. 2008

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Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing this collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden to Department of Defense, Washington Headquarters Services, Directorate for Information Operations and Reports (0704-0188), 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. REPORT DATE (DD-MM-YYYY) SPONSORING / MONITORING AGENCY NAME(S) AND ADDRESS(ES) 10. SPONSOR/MONITOR'S ACRONYM(S)Air Force Research Laboratory (AFMC) AFRL/RZS SPONSOR/MONITOR'S Pollux Drive NUMBER(S)Edwards AFB CA 93524-70448 AFRL-RZ-ED-JA-2008-090 DISTRIBUTION / AVAILABILITY STATEMENTApproved for public release; distribution unlimited (PA# 08149A) SUPPLEMENTARY NOTESPublished in J. Phys. Chem. A 2008, 112, 7816-7824. © 2008 American Chemical Society. ABSTRACTA class of room temperature ionic liquids (RTILs) that exhibit hypergolic activity towards strong nitric acid is reported. Fast ignition of dicyanamide ionic liquids when mixed with nitric acid is contrasted with the reactivity of the ionic liquid azides, which show high reactivity with nitric acid, but do not ignite. The reactivity of other potential salt fuels is assessed here. Rapid-scan, Fourier Transform infrared (FTIR) spectroscopy of the pre-ignition phase indicates the evolution of N 2 O from both the dicyanamide and azide RTILs. Evidence for the evolution of CO 2 and isocyanic acid (HNCO) with similar temporal behavior to N 2 O from reaction of the dicyanamide ionic liquids with nitric acid is presented. Evolution of HN 3 is detected from the azides. No evolution of HCN from the dicyanamide reactions was detected. From the FTIR observations, biuret reaction tests and initial ab initio calculations, a mechanism is proposed for the formation of N 2 O, CO 2 and HNCO from the dicyanamide reactions during pre-ignition. SUBJECT TERMS SECURITY CLASSIFICATION OF:17 ReceiVed: April 28, 2008; ReVised Manuscript ReceiVed: June 2, 2008 A class of room-temperature ionic liquids (RTILs) that exhibit hypergolic activity toward fuming nitric acid is reported. Fast ignition of dicyanamide ionic liquids when mixed with nitric acid is contrasted with the reactivity of the ionic liquid azides, which show high reactivity with nitric acid, but do not ignite. The reactivity of other potential salt fuels is assessed here. Rapid-scan, Fourier transform infrared (FTIR) spectroscopy of the preignition phase indicates the evolution of N 2 O from both the dicyanamide and azide...

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“…The melting points vary in a range of 30 -370 8C, most of which are much higher than room temperature with 50% even higher than 150 8C. This is due in part to the fact that all salts are based on bromide anions, which typically have higher melting points than salts with larger, more complex anions [15]. The melting data as well as the structure of cations are listed in Supplementary Material Tables S1 -S3.…”

Section: Data Preparationmentioning

confidence: 98%

“…The predicted correlation coefficients (R 2 ) for four sets are 0.7442, 0.7517, 0.9432, and 0.6899, respectively. Eike et al predicted the melting points for quaternary ammonium bromides using variables selected by Genetic Function Approximation (GFA) method [15]. Trohalaki et al studied 1-substituted-4-amino-1,2,4-triazolium bromide and nitrate salts [16] and nitrocyanamide salts [17] using quantum descriptors calculated by ab initio method at RHF/6-31G** level of theory.…”

Section: Introductionmentioning

confidence: 99%

QSPR Study on the Melting Points of a Diverse Set of Potential Ionic Liquids by Projection Pursuit Regression

et al. 2009

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A Quantitative Structure -Property Relationship (QSPR) study was carried out to model the melting points for a diverse set of 288 potential Ionic Liquids (ILs) including pyridinium bromides, imidazolium bromides, benzimidazolium bromides, and 1-substituted 4-amino-1,2,4-triazolium bromides. Based on the calculated descriptors by CODESSA program, a Principal Component Analysis (PCA) was performed on the whole data to detect the homogeneities in the dataset and to assist the separation of the data into representative training and test sets. Heuristic Method (HM) and Projection Pursuit Regression (PPR) were used to develop linear and nonlinear models between the descriptors and the melting points. The PPR model gave a high predictive correlation coefficient (R 2 ) of 0.810 and an Average of Absolute Relative Deviation (AARD) of 17.75%, which are better than those by HM model (R 2 ¼ 0.712, AARD ¼ 24.33%) indicating that PPR is better for the prediction of the melting points. In addition, the descriptors selected by HM can give some insight into factors that can affect the melting points, i.e., benzene ring structure, rotatable bonds, branching, symmetry, and intramolecular electronic effects. This information would be very useful in the design of the potential ILs with desired melting points.

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Predicting melting points of quaternary ammonium ionic liquidsElectronic supplementary information (ESI) available: training sets B and C. See http://www.rsc.org/suppdata/gc/b3/b301217d/

Cited by 158 publications

References 12 publications

Applying a QSPR correlation to the prediction of surface tensions of ionic liquids

Applying a QSPR correlation to the prediction of surface tensions of ionic liquids

Fourier Transform Infrared Studies in Hypergolic Ignition of Ionic Liquids

QSPR Study on the Melting Points of a Diverse Set of Potential Ionic Liquids by Projection Pursuit Regression

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