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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

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.

25 ENERGY STORAGE↗
DOE OSTI2021

Simultaneous Capture and Conversion of CO 2 to Methanol via a Switchable Ionic Liquid and Low-Temperature Metal Catalyst (CRADA 449)

Advance development of the Integrated (Carbon Dioxide) CO 2 Capture and Conversion to Methanol (ICCCM) process, which is based on PNNL’s proprietary Carbon Dioxide Binding Organic Liquids (CO 2 BOLs) capture solvent technology for separating the CO 2 from dilute streams. Design, fabricate, and demonstrate a bench-scale ICCCM prototype for the continuous flow combined capture and catalytic conversion of CO 2 into methanol and assess viability for commercialization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Hydrogen/Metal Hydride Based Heat Pump System for Large HVAC Applications Utilizing an Ionic Liquid Desiccant Subsystem [Slides]

A multi-stage electrochemical hydrogen compressor incorporates membrane-electrode-assemblies (MEAs) separated by proton exchange membranes (PEMs) in series to reach higher pressures, when a current is passed through the MEA protons and electrons are generated at the anode. The protons are electrochemically driven across the membrane to the cathode, after which they combine with the rerouted electrons to form hydrogen, which is fed to the hydrogen compressor to be oxidized at the anode of each cell to form protons and electrons. This type of compressor has no moving parts and can be applied to refrigeration systems technologies. This project investigated the viability of commercialization of heat pumps based on electrochemical compressor technology.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗