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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Using Diglycolamide Extractants in an Imidazolium-Based Ionic Liquid for Rare Earth Element Extraction and Recovery
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Deconstructing poplar lignin from ionic liquid pretreatment for biological conversion through sulfonation and Fenton chemistry
We present a method for depolymerization of poplar lignin for microbial conversion via sulfonation and Fenton chemistry.
A transferable classical force field to describe glyme based lithium solvate ionic liquids
A non-polarizable force field for lithium (Li + ) and bis(trifluoromethanesulfonyl)imide (TFSI – ) ions solvated in diglyme at around 0.2 mol fraction salt concentration was developed based on ab initio molecular dynamics (AIMD) simulations and a modified polymer consistent force field model. A force–torque matching based scheme, in conjunction with a genetic algorithm, was used to determine the Lennard-Jones (LJ) parameters of the ion–ion and ion–solvent interactions. This force field includes a partial charge scaling factor and a scaling factor for the 1–4 interactions. The resulting force field successfully reproduces the radial distribution function of the AIMD simulations and shows better agreement compared to the unmodified force field. The new force field was then used to simulate salt solutions with glymes of increasing chain lengths and different salt concentrations. The comparison of the MD simulations, using the new force field, with experimental data at different salt concentrations and AIMD simulations on equimolar concentrations of the triglyme system demonstrates the transferability of the force field parameters to longer glymes and higher salt concentrations. Furthermore, the force field appears to reproduce the features of the experimental x-ray structure factors, suggesting accuracy beyond the first solvation shell, for equimolar salt solutions using both triglyme and tetraglyme as the solvent. Altogether, the new force field was found to accurately reproduce the molecular descriptions of LiTFSI-glyme systems not only at various salt concentrations but also with glymes of different chain lengths. Thus, the new force field provides a useful and accurate tool to perform in silico studies of this family of systems at the atomistic level.
Density Functional Theory Based Insights into the Demethylation of Lignin-Derived Structures Using Protic Ionic Liquids
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Electrochemical Behavior of Aluminum Containing Ionic Liquid Electrolytes for Energy Storage
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Modeling and Predicting Lignin Dissolution in Ionic Liquids and Separation of Lignin Molecular Weight Fractions using Size Exclusion Chromatography
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Photochromic Ionic Liquids (PC-ILs): Controlled Rheology in Advanced Materials Applications [POSTER]
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Designing Ionic Liquid Lubricant Materials with Stimuli Modulated Rheological Properties [SLIDES]
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An experimental and computational study of a low-temperature electrolyte design utilizing iodide-based ionic liquid and butyronitrile
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Hydrogen-Bonded Complexes in Binary Mixture of Imidazolium-Based Ionic Liquids with Organic Solvents
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Evaluation of ionic liquid epoxy carbon fiber composites in a cryogenic environment
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Synthesis and characterization of imidazolium-mediated Tröger's base containing poly(amide)-ionenes and composites with ionic liquids for CO 2 separation membranes
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Direct‐Write Formation and Dissolution of Silver Nanofilaments in Ionic Liquid‐Polymer Electrolyte Composites
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Metals and Oxygen Mining from Meteorites, Asteroids and Planets using Reusable Ionic Liquids
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Development of Ionic Liquid Based Epoxies for Carbon Fiber Composite Cryogenic Tanks
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Mars Propellant Production with Ionic Liquids Project
This project seeks to develop a single vessel for carbon dioxide (CO2) capture and electrolysis for in situ Mars propellant production by eliminating several steps of CO2 processing, two cryocoolers, a high temperature reactor, a recycle pump, and a water condenser; thus greatly reducing mass, volume, and power.