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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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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Reciprocal Ternary Molten Salts Enable the Direct Upcycling of Spent Lithium‐Nickel‐Manganese‐Cobalt Oxide (NMC) Mixtures to Make NMC 622

Cathode active material is the most valuable component of spent lithium‐ion batteries, accounting for ≈30% of their overall value. Direct recycling of cathode materials involves recovering, regenerating, and reusing them without breaking down their chemical structure. This approach maximizes the added value of the cathode compound and reduces manufacturing costs by avoiding the need for virgin material production. However, one key challenge in scaling direct recycling from lab to industry is the requirement for highly purified cathode materials, contrasting with the low purity of black mass generated from battery shredding. No efficient separation process currently exists to isolate different lithium‐nickel‐manganese‐cobalt oxides (NMCs) from each other. Thus, direct recycling technologies that can operate with mixtures of multiple NMC stoichiometries will be best‐suited for industrial adoption. This study explores the direct recycling of NMC mixtures into NMC 622 using a “reciprocal ternary molten salts (RTMS)” system. Ionothermal relithiation and upcycling within the RTMS system successfully restore the layered structure, lithium content, and electrochemical performance of degraded NMCs, yielding results comparable to pristine NMC 622 (P‐NMC 622).

25 ENERGY STORAGE↗
DOE OSTI2023

Structural Changes to the Gd‐DTPA Complex at Varying Ligand Protonation State

Abstract Diethylenetriaminepentaacetic acid (DTPA) is a chelating agent whose complex with the Gd 3+ ion is used in medical imaging. DTPA is also used in lanthanide‐actinide separation processes. As protonation of the DTPA ligand can facilitate dissociation of the Gd 3+ ion from the Gd‐DTPA complex, this work investigates the coordination structures of the aqueous Gd 3+ ion and its environment when chelated by DTPA in eight different DTPA protonation states. Both classical and ab initio molecular dynamics (MD) simulations are conducted to model the solvated complexes. Extended X‐ray absorption fine structure (EXAFS) measurements of the Gd 3+ aqua ion, and the Gd‐DTPA complex at pH 1 and 11, are compared to EXAFS spectra predicted from the MD simulations to verify the accuracy of the MD structures. The findings of this work provide atomic‐level details into the fluctuating Gd‐DTPA complex environment as the DTPA ligand gradually detaches from the Gd 3+ ion with increased protonation.

Chemistry↗
DOE OSTI2025

Solventless Dual‐Cure Liquid Resins Via Circular Use of Phthalic Anhydride for Recyclable Composite Applications

Abstract Fiber‐reinforced composites (FRCs) possess a remarkable strength‐to‐weight ratio, making them ideal light‐weighing alternative materials of metals used in automotive, aerospace, and outdoor equipment applications, but their recycling is challenging. Chemically recyclable thermoset polymers can enable fiber recovery and reuse; however, challenges remain in the separation and purification of depolymerized small molecules for efficient polymer recycling. To this end, a series of liquid resins for chemically recyclable polymer networks is designed based on phthalic anhydride, a widely produced and inexpensive chemical. The straightforward sublimation of phthalic anhydride is leveraged to enable a simple and efficient separation process for polymer recycling. To liquefy phthalic anhydride, five mono‐acryloyl‐phthalates are synthesized to obtain stable liquid resins together with phthalic diglycidyl ester. These liquid resins undergo dual‐cure reactions that comprise photopolymerization of acrylate and, subsequently, heat‐mediated epoxy‐acid polymerization reactions. These liquid resins exhibit moderate viscosities (2600–6400 cP @ 22 °C), fast curing, and robust thermomechanical properties (T g s from 71 to 116 °C). It is demonstrated that hydrolysis of the dual‐cured polymers completes within 2 h at 80 °C, and direct sublimation produces phthalic anhydride with 82% yield. This resin system is expected to provide a cost‐competitive, highly efficient platform for recyclable FRCs.

Polymer Science↗
DOE OSTI2012

A preconditioning technique for Schur complement systems arising in stochastic optimization

Deterministic sample average approximations of stochastic programming problems with recourse are suitable for a scenario-based parallelization. In this paper the parallelization is obtained by using an interior-point method and a Schur complement mechanism for the interior-point linear systems. However, the direct linear solves involving the dense Schur complement matrix are expensive, and adversely affect the scalability of this approach. We address this issue by proposing a stochastic preconditioner for the Schur complement matrix and by using Krylov iterative methods for the solution of the dense linear systems. The stochastic preconditioner is built based on a subset of existing scenarios and can be assembled and factorized on a separate process before the computation of the Schur complement matrix finishes on the remaining processes. The expensive factorization of the Schur complement is removed from the parallel execution flow and the scaling of the optimization solver is considerably improved with this approach. The spectral analysis indicates an exponentially fast convergence in probability to 1 of the eigenvalues of the preconditioned matrix with the number of scenarios incorporated in the preconditioner. Numerical experiments performed on the relaxation of a unit commitment problem show good performance, in terms of both the accuracy of the solution and the execution time.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Age-dating methodology for 137 Cs ceramic sources

Here, age-dating of 137 Cs ceramic sources is shown to be a viable technology for nuclear forensics investigations. The 137 Cs age-dating method in general, however, could be substantially improved by using radiometric rather than ICP-MS measurement of the 137 Cs isotope and by refining the Cs/Ba separation process. With these improvements, uncertainty in the age of a 60-year-old source decreases from 1.35 to 0.68 y.

137Cs ceramic↗
DOE OSTI2018

E-Invariant Quantized Motion of Valence Quarks

In sub-proton space wave processes are impossible. The analog of the Klein–Gordon equation in sub-proton space is elliptical and describes a stationary system with a constant number of particles. For dynamical processes, separation of variables is used and in each quantum of motion of the quark two states are distinguished: a localization state and a translation state with infinite velocity. Alternation of these states describes the motion of a quark. The mathematical expectations of the lifetimes of the localization states and the spatial extents of the translation states for a free quark and for a quark in a centrally symmetric potential are found. The action after one quantum of motion is equal to the Planck constant. The one-sided Laplace transform is used to determine the Green’s function. Use of path integrals shows that the quantized trajectory of a quark is a broken line enveloping the classical trajectory of oscillation of the quark. Comparison of the calculated electric charge distribution in a proton with its experimental value gives satisfactory results. A hypothesis is formulated, according to which the three Grand Geometries of space correspond to the three main interactions of elementary particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Oxidation and Condensation of Zinc Fume From Zn-CO 2 -CO-H 2 O Streams Relevant to Steelmaking Off-Gas Systems

Here the objective of this research was to study the condensation of zinc vapor to metallic zinc and zinc oxide solid under varying environments to investigate the feasibility of in-process separation of zinc from steelmaking off-gas dusts. Water vapor content, temperature, degree of cooling, gas composition, and initial zinc partial pressure were varied to simulate the possible conditions that can occur within steelmaking off-gas systems, limited to Zn-CO 2 -CO-H 2 O gas compositions. The temperature of deposition and the effect of rapidly quenching the gas were specifically studied. A homogeneous nucleation model for applicable experiments was applied to the analysis of the experimental data. It was determined that under the experimental conditions, oxidation of zinc vapor by H 2 O or CO 2 does not occur above 1108 K (835 °C) even for highly oxidizing streams (CO 2 /CO = 40/7). Rate expressions that correlate CO 2 and H 2 O oxidation rates to gas composition, partial pressure of water vapor, temperature, and zinc partial pressure were determined to be as follows: Rate $ \left(\frac{mol}{m^2s}\right) $ = 406 exp $ \left(\frac{-50.2 kJ/mol}{RT}\right) $ (pZnpCO 2 $-$ PCO/K eq CO 2 ) $\frac{mol}{m^2 x s}$ Rate $ \left(\frac{mol}{m^2s}\right) $ = 32.9 exp $ \left(\frac{-13.7 kJ/mol}{RT}\right) $ (pZnPH 2 O $-$ PH 2 /K eq H 2 O) $\frac{mol}{m^2 x s}$. It was proven that a rapid cooling rate (500 K/s) significantly increases the ratio of metallic zinc to zinc oxide as opposed to a slow cooling rate (250 K/s). SEM analysis found evidence of heterogeneous growth of ZnO as well as of homogeneous formation of metallic zinc. The homogeneous nucleation model fit well with experiments where only metallic zinc deposited. An expanded model with rates of oxidation by CO 2 and H 2 O as shown was combined with the homogenous nucleation model and then compared with experimental data. The calculated results based on the model gave a reasonable fit to the measured data. For the conditions used in this study, the rate equations for the oxidation of zinc by carbon dioxide and water vapor as well as the homogeneous nucleation model of metallic zinc were applicable for various temperatures, zinc partial pressures, CO 2 :CO ratios, and H 2 O partial pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Explaining persistent incomplete mixing in multicomponent reactive transport with Eulerian stochastic model

We present an Eulerian stochastic advection–diffusion–reaction (SADR) model and use it to explain incomplete mixing typically observed in transport experiments with bimolecular reactions. Unlike traditional advection– dispersion–reaction (ADR) models, the SADR model describes mechanical and diffusive mixing as two separate processes. In the SADR model, mechanical mixing is driven by random advective velocity whose variance is given by the coefficient of mechanical dispersion. The diffusive mixing is modeled as a Fickian diffusion process with the effective diffusion coefficient. We demonstrate that the sum of the two coefficients is equal to the dispersion coefficient, but only the effective diffusion coefficient contributes to the mixing-controlled reactions. We use experimental results of Gramling et al. * * to show that for transport and bimolecular reactions in porous media, the SADR model is significantly more accurate than the ADR model, which overestimates the concentration of the reaction product by as much as 60%. We also show that the SADR model predicts an experimentally observed bell- shaped spatial distribution of the reactive product concentration, while the ADR model results in a concentration distribution with an unphysical kink.

Bimolecular reactions, incomplete mixing, Stochast↗
DOE OSTI2020

Operator inference for non-intrusive model reduction of systems with non-polynomial nonlinear terms

Here in this work we present a non-intrusive model reduction method to learn low-dimensional models of dynamical systems with non-polynomial nonlinear terms that are spatially local and that are given in analytic form. In contrast to state-of-the-art model reduction methods that are intrusive and thus require full knowledge of the governing equations and the operators of a full model of the discretized dynamical system, the proposed approach requires only the non-polynomial terms in analytic form and learns the rest of the dynamics from snapshots computed with a potentially black-box full-model solver. The proposed method learns operators for the linear and polynomially nonlinear dynamics via a least-squares problem, where the given non-polynomial terms are incorporated on the right-hand side. The least-squares problem is linear and thus can be solved efficiently in practice. The proposed method is demonstrated on three problems governed by partial differential equations, namely the diffusion–reaction Chafee–Infante model, a tubular reactor model for reactive flows, and a batch-chromatography model that describes a chemical separation process. The numerical results provide evidence that the proposed approach learns reduced models that achieve comparable accuracy as models constructed with state-of-the-art intrusive model reduction methods that require full knowledge of the governing equations.

42 ENGINEERING↗
DOE OSTI2020

Non-monotonic behavior of the lateral diffusivity in an adsorbate as a function of the surface coverage

Diffusion dynamics of adsorbate particles confined on a surface strongly depends on the adsorbate surface coverage. Our molecular dynamics simulation reveals that the average lateral diffusivity of the Lennard-Jones adsorbate on a flat substrate varies non-monotonically with the surface coverage. Given that the adsorbate becomes stratified into distinct layers, we propose a novel approach to analyze the lateral diffusion of the adsorbate particles in different layers, via dividing the total lateral diffusion into consecutive lateral diffusion processes, separated by the layer boundary crossing events. A new definition of the lateral diffusivity in the specific layer has been introduced, and it is revealed that the total lateral diffusivity is equal to the sum of lateral diffusivities in different layers. Furthermore, the non-monotonic behavior of the average lateral diffusivity with the surface coverage is found to result from the difference in behavior of the lateral diffusivity between the first and other layers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simultaneous Single Crystal Growth and Segregation of Ni-Rich Cathode Enabled by Nanoscale Phase Separation for Advanced Lithium-Ion Batteries

Here, a novel nanoscale phase separation process has been discovered to promote the growth and segregation of single-crystal LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811). This process occurs directly during high-temperature calcination without significant agglomeration. The key lies in converting transition metal hydroxide (TM(OH) 2 ) precursors with well-controlled morphology into transition metal oxide (TMO) intermediates before reacting them with lithium salt. The nanoscale redistribution of Ni in TMO, resulting from the concurrent formation of spinel and rock salt phases, helps to deagglomerate the clusters of later-formed NMC811 crystals. The as-prepared single-crystal NMC811 is further validated in a 2Ah pouch cell, demonstrating 1,000 stable cycles. The fundamentally new reaction mechanism of single-crystal growth and segregation provides a new direction for large-scale synthesis of a broad range of single crystals for advanced energy storage.

25 ENERGY STORAGE↗
DOE OSTI2026

Third-body stabilization of supercritical CO 2 in CO oxidation: development and application of a ReaxFF force field for the CO/O/CO 2 system

Supercritical CO 2 (scCO 2 ) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO 2 matrix influences the fundamental reaction of carbon monoxide (CO) is still insufficiently explored. Experimental studies and molecular dynamics (MD) simulations frequently fail to detect the highly reactive, transient intermediates, such as atomic oxygen (O), that drive these reactions. Here, to address this issue, we have developed a novel ReaxFF reactive force field for the CO 2 /CO/O system. The force field parameters were calibrated using density functional theory and second-order Møller-Plesset calculations to model CO 2 crystal properties, intermolecular interactions, bond dissociation curves, and reaction energy barriers. The force field reproduces the cohesive energy of the CO 2 crystal, the pressure characteristics of bulk scCO 2 , the equation-of-state behavior over a wide pressure–density range, the pressure dependence of the C–O bond length under compression, and the structural properties of liquid and scCO 2 , as documented by experiments, ab-initio MD, and prominent non-reactive models. The force field was subsequently applied to study the CO + O → CO 2 reaction. In a dilute environment, the reaction is inefficient as the newly formed CO 2 rapidly dissociates due to excess kinetic and potential energy acquired from the exothermic reaction. Conversely, in a dense scCO 2 environment, the surrounding matrix acts as an efficient third body, stabilizing the emerging CO2 product via molecular collisions. Statistical analysis confirms an average excess energy dissipation of 133.9 ± 3.6 kcal/mol over 112.4 ± 17.9 ps. Kinetic energy decomposition reveals that ∼ 92% of the excess kinetic energy is stored in internal (rotational and vibrational) degrees of freedom. This ReaxFF force field establishes a mechanistic foundation for third-body stabilization in dense reactive environments.

Chowdhury, Emdadul Haque [Pennsylvania State Univ.↗
DOE OSTI2025

Techno-economics of hydrocarbon fuel production and recyclables recovery from landfill-destined municipal solid waste: AI-enhanced materials recovery facility design

Sustainable aviation fuels (SAF) production from cellulosic paper fractions of municipal solid waste (MSW) destined for landfills has strong potential to advance environmental, social, and economic sustainability across the aviation and waste sectors. This study proposes an artificial intelligence-enabled material recovery facility (AI-MRF) design to efficiently characterize, separate, process, and convert recovered paper waste from MSW into intermediate chemicals and SAF. The AI-MRF, designed to process 233,091 metric tons of MSW annually, integrates smart manufacturing technologies including AI, visual and hyperspectral imaging, multi-sensor data, and traditional sorting systems. Well-characterized and sorted cellulosic paper waste was utilized for chemical and fuel production scenarios, while clean plastics, metals, and glass were considered for recycling. Conversion of paper waste into intermediate sugars achieved a net present value (NPV) of up to $\$67$ million. For sugar-to-SAF production scenarios, the minimum fuel selling price (MFSP) was calculated at $\$6.11$ per gasoline gallon equivalent (GGE) when excluding recyclable revenue, and $\$4.03$ per GGE when halving recyclable revenue. The MFSP was further reduced to $\$1.96$ per GGE when accounting for SAF sales and recyclables. Nationally, this approach could yield about 2 billion GGE of hydrocarbon fuel annually from available MSW in the United States.

09 BIOMASS FUELS↗
DOE OSTI2021

Hydraulic fracture mapping using wavelet-based fusion of wave transmission and emission measurements

Fracture characterization is essential to hydrocarbon and geothermal exploration and production as well as carbon geo-sequestration. Active and passive measurements have been extensively applied to map fractures across various scales. Active and passive methods have inherent advantages and limitations that complement each other. Here, in this study, to improve the mapping of embedded fractures and the surrounding geomechanically altered regions, we integrate active shear-wave transmission measurement with passive acoustic-emission measurement collected during a lab-scale hydraulic-fracturing experiment. The proposed data fusion leverages the advantages of the two modalities of measurements, while minimizing their individual limitations. Polarized shear-wave transmission (active) measurement was collected before and after the hydraulic fracturing, and the acoustic emission (passive) measurement was collected during hydraulic fracturing. Two sets of two-dimensional maps of fracture and fracture-induced damage in axial, median and frontal planes were obtained by separately processing active and passive measurements. These 2D maps are then fed to wavelet-based image fusion technique to integrate the two sources of information for the reliable mapping/imaging of the embedded fractures and the surrounding geomechanically altered regions.

58 GEOSCIENCES↗
DOE OSTI2013

Solution-based approaches for making high-density sodalite waste forms to immobilize spent electrochemical salts

Three different solution-based approaches were taken to make sodalite minerals as a host for a mixed salt simulating the waste generated during the electrochemical separations process of nuclear fuel reprocessing that contains alkali, alkaline earth, and lanthanide chlorides plus trace iodine and actinides. All of the approaches included an aqueous solution of mixed chlorides (simulated waste) but the other reactants varied: (1) Al(OH)3 + NaOH + CS, (2) NaAlO2 + CS, and (3) Al2Si2O7 + NaOH, (CS = colloidal silica). The products were dried, ground, pressed into pellets, fired (650–950 °C), and characterized. Both 5 and 10 mass% of a Si-Na-B glass binder were introduced at different stages in the process. Route (2) proved the most successful at producing high sodalite fractions (up to 100%) with minimal glass binder additions and showed high consolidation potential (up to 91.4% of theoretical density). Detailed comparisons are provided of the results.

electrochemical↗
DOE OSTI2024

Synthesis and characterization of the rare-earth chloride complexes with N,N,N',N' -tetramethylmalonamide

Exploration of the solid-state chemistry of the f-elements and their coordination chemistry can assist in understanding the speciation of these elements in solution, which, in turn, can aid in the interpretation of their chemical behavior in complex liquid-liquid separations. Within these separation processes, malonamides are common organic extractants that are used for complexing both lanthanides and actinides, thus it is relevant to understand the malonamide ligand complexation under various conditions. In this work, we investigate solid-state complexes of the rare-earth chlorides with N,N,N',N' -tetramethylmalonamide (TMMA) across the entire lanthanide series. Here, we isolated two structural families of compounds Ln(TMMA) 2 Cl 3 Ln = La–Dy and [Ln(TMMA) 2 (H 2 O) 4 ]Cl 3 • x H 2 O x = 0,4 Ln = Ho–Lu, showing differences in chloride coordination from the inner-sphere complex for early lanthanides to outer-sphere for the late lanthanides. Both structural series were additionally analyzed by both IR and Raman spectroscopy confirming similarities in malonamide ligand coordination modes, while showing differences in vibrational features associated with chloride and aqua ligand coordination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Effects of strain amplitude and temperature on the damping capacity of an Fe-19Mn alloy with different microstructures

The influences of strain amplitude (10{sup -5}-10{sup -4}) and temperature (25 deg. C-500 deg. C) on the internal friction of a cold-drawn and solution treated Fe-19Mn alloy were investigated. The internal friction was measured using reversal torsion pendulum and multifunction internal friction equipment. The microstructure was observed using scanning electron microscopy. The phase transformation temperatures were determined using differential scanning calorimetry. The results indicated that the internal friction of the solution treated alloy was related to strain amplitude, which could be explained using the movement of Shockley partial dislocations (bowing out and breaking away). But the internal friction of the cold-drawn alloy was independent of strain amplitude because of high density dislocations formed by cold forming. Moreover, when the temperature was changed between 25 deg. C and 500 deg. C, the internal friction of the cold-drawn alloy increased slowly from 25 deg. C to 375 deg. C, and then increased quickly from 375 deg. C to 500 deg. C. However, for the solution treated alloy, there was an internal friction peak at about 210 deg. C in the heating process (from 25 deg. C to 500 deg. C), and there was another internal friction peak at about 150 deg. C in the cooling process. These peaks could be explained using the heat-assisted movement of dislocations. - Research Highlights: {yields}Internal friction of solution treated Fe-19Mn alloy is related to strain amplitude. {yields}Internal friction of cold-drawn Fe-19Mn alloy is independent of strain amplitude. {yields}IF of cold-drawn alloy increases from RT to 500 deg. C. {yields}There is an IF peak of solution treated alloy in heating and cooling process separately. {yields}The results can be explained using the movement of dislocations.

36 MATERIALS SCIENCE↗