| Design of Energetic Ionic Liquids |
27 APR 2011 |
10 pages |
| Authors:
Jerry A. Boatz; Gregory A. Voth; Mark S. Gordon; Sharon Hammes-Schiffer; AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE
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 | An essential need of the US Air Force is the discovery, development, and fielding of new, energetic materials for advanced chemical propulsion in space and missile applications. Some of the key factors driving the requirement for new chemical propellants include: (a) improved performance in terms of increased specific impulse and density, (b) reduced sensitivity to external stimuli such as impact, friction, shock, and electrostatic discharge, and (c) mitigation of environmental ... |
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| Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN) High Energy Ionic Liquid System |
14 FEB 2011 |
42 pages |
| Authors:
Philip J. Carlson; Sayantan Bose; Daniel W. Armstrong; Tommy Hawkins; Mark S. Gordon; Jacob W. Petrich; IOWA STATE UNIV AMES DEPT OF CHEMISTRY
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| We have undertaken an investigation of the structure and dynamics of the high-energy ionic liquid, 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate (HEATN). Both experimental and computational methods have been employed to understand the fundamental properties, characteristics, and behavior of HEATN. This system maintains an even charge separation, as assessed by both the Mulliken and geodesic derived charges, in contrast to other reports on triazolium ionic liquids. The MP2 level optimizations find six dimer and ... |
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| Design of Energetic Ionic Liquids (Preprint) |
27 AUG 2007 |
8 pages |
| Authors:
Jerry A. Boatz; Hui Li; Mark S. Gordon; AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE
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| An essential need of the US Air Force is the discovery, development, and fielding of new, energetic materials for advanced chemical propulsion in space and missile applications. Some of the key factors driving the requirement for new chemical propellants include: (a) improved performance in terms of increased specific impulse and density, (b) reduced sensitivity to external stimuli such as impact, friction, shock, and electrostatic discharge, and (c) mitigation of environmental ... |
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| Cation-Cation pi-pi Stacking in Small Ionic Clusters of 1,2,4-Triazolium (Preprint) |
12 JUL 2007 |
4 pages |
| Authors:
Hui Li; Jerry A. Boatz; Mark S. Gordon; NEBRASKA UNIV LINCOLN DEPT OF CHEMISTRY
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| Aromatic cations such as imidazolium and its derivatives have delocalized charges and, therefore, are often used to synthesize functional nanomaterials, low-melting salts and ionic liquids. Recently, energetic low-melting salts and ionic liquids based on triazolium and its derivatives have received considerable attention. A characteristic property of aromatic compounds is their ability to form pi-pi stacking structures, which can have significant influence on properties. Cation-cation pi-pi stacking structures are less common, ... |
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| Design of Energetic Ionic Liquids (Challenge Project C2H) (Preprint) |
04 MAY 2007 |
9 pages |
| Authors:
Jerry A. Boatz; Mark S. Gordon; Greg A. Voth; Sharon Hammes-Schiffer; AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE
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| The focus of this challenge project is on theoretical studies of ionic liquids as advanced monopropellants for rocket, missile, and satellite propulsion applications. Ionic liquids offer several advantages over conventional monopropellants such as hydrazine, including higher energy content, higher densities, very low vapor pressures, and reduced vapor toxicities. They are likewise well suited for use as working fluids in electric propulsion devices. The properties of ionic liquids may be tuned ... |
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| Pentazole-Based Energetic Ionic Liquids: A Computational Study (Preprint) |
17 AUG 2006 |
61 pages |
| Authors:
Ian S. Pimienta; Sherrie Elzey; Mark S. Gordon; Jerry Boatz; AIR FORCE RESEARCH LAB EDWARDS AFB CA SPACE AND MISSILE PROPULSION DIV
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| The structures of protonated pentazole cations (RN5H+), oxygen-containing anions such as N(NO2)2-, NO3-, and ClO4-, and the corresponding ion pairs are investigated by ab initio quantum chemistry calculations. The stability of the pentazole cation is explored by examining the decomposition pathways of several monosubstituted cations (RN5H+) to yield N2 and the corresponding azidinium cation. The heats of formation of these cations, which are based on isodesmic (bond type conserving) reactions, ... |
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| Electronic Structure Studies of High Energy Ionic Liquids (PREPRINT) |
18 JAN 2006 |
37 pages |
| Authors:
Deborah D. Zorn; Mark S. Gordon; Jerry A. Boatz; AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE
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| New energetic ionic liquids are investigated as potential high energy density materials. Ionic liquids are composed of large, charge-diffuse cations, coupled with various (usually oxygen containing) anions. In this work, calculations have been performed on thetetrazolium cation with a variety of substituents. Density functional theory (DFT) with the B3LYP functional, using the 6-311G(d,p) basis set was used to optimize geometries. Improved treatment of dynamic electron correlation was obtained using second ... |
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| Electronic Structure Studies of Tetrazolium-Based Ionic Liquids |
2006 |
11 pages |
| Authors:
Deborah D. Zorn; Mark S. Gordon; Jerry A. Boatz; AIR FORCE RESEARCH LAB EDWARDS AFB CA SPACE AND MISSILE PROPULSION DIV
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| New energetic ionic liquids are investigated as potential high energy density materials. Ionic liquids are composed of large, charge-diffuse cations, coupled with various (usually oxygen containing) anions. In this work, calculations have been performed on the tetrazolium cation with a variety of substituents. Density functional theory (DFT) with the B3LYP functional, using the 6-311G(d,p) basis set was used to optimize geometries. Improved treatment of dynamic electron correlation was obtained using ... |
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| Design of New Materials Using Computational Chemistry and Materials Science (CHSSI) |
28 SEP 2005 |
17 pages |
| Authors:
Mark S. Gordon; IOWA STATE UNIV AMES
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| The objective of this work was to develop a broad array of methods for electronic structure theory, with special emphasis on improved parallel codes. A new highly scalable code for frozen core second order perturbation theory (MP2) gradients for closed and open shell molecules has been developed and is on-line for general use at several IBM SP2 and Cray T3E systems. The key element of this approach is our distributed ... |
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| Potential Energy Surfaces and Dynamics of High Energy Materials |
31 AUG 2005 |
16 pages |
| Authors:
Mark S. Gordon; IOWA STATE UNIV AMES
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| On the theoretical side, a new highly scalable code for multi-configurational self-consistent field (MCSCF) calculations has been developed. This code is in the latest GAMESS release. A parallel code for second order unrestricted open shell perturbation theory (UMP2) gradients has been developed. The derivation for the Z-averaged open shell second order perturbation theory gradients has been completed, and a paper describing this derivation has been published. The parallel code for ... |
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