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Results for “lithium”
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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Nanomaterials: Science and applications in the lithium–sulfur battery
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Recovery of cathode materials from spent lithium-ion batteries using eutectic system of lithium compounds
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Insight into lithium distribution in lithium-stuffed garnet oxides through neutron diffraction and atomistic simulation: Li7-xLa3Zr2-xTaxO12 (x = 0-2) series
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A new class of lithium ion conductors with tunable structures and compositions: Quaternary diamond-like thiogermanates
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Understanding the Role of Lithium Content on the Structure and Capacity of Lithium-Rich Layered Oxides by Aberration-Corrected STEM, D-STEM, and EDS
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Li 3 Mo 4 P 5 O 24 : A Two-Electron Cathode for Lithium-Ion Batteries with Three-Dimensional Diffusion Pathways
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Amorphization as a Pathway to Fast Charging Kinetics in Atomic Layer Deposition-Derived Titania Films for Lithium Ion Batteries
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Local and Bulk Probe of Vanadium-Substituted α-Manganese Oxide (α-KxVyMn8-yO16) Lithium Electrochemistry
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Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model
We developed a first-principles machine learning model for the reactive vapor–liquid phase behavior of molten Li 2 CO 3 . The model was trained on ab initio electronic density functional theory data using the Deep Potential (DP) methodology, and its accuracy was evaluated by comparing model predictions of density and viscosity to experimental measurements. Direct coexistence simulations with the DP model over time scales of tens of nanoseconds were used to observe equilibrium dissociation of Li 2 CO 3 into CO 2 residing primarily in the vapor phase and Li 2 O which remains dissolved in the liquid. The simulations covered a range of temperatures, overall system sizes, and vapor-to-liquid volume ratios. Results were analyzed in terms of the observed chemical composition of the liquid and vapor phases, product structure, and CO 2 partial pressures. In addition, we calculated equilibrium constants for the dissociation reaction by assuming ideal-solution behavior for the liquid. As expected on the basis of thermodynamic arguments and prior experiments for this system, the observed partial pressure of CO 2 in the gas phase depends on both the temperature and the ratio of vapor to liquid volumes, while the calculated equilibrium constants only depend on temperature. DP model predictions for the equilibrium constant of the reaction are generally consistent with the available experimental measurements. Furthermore, the present study establishes the validity of the DP methodology for the description of reactive, multiphase equilibria from first principles, with possible applications to many other systems of scientific and technological interest even in the absence of relevant experimental measurements.