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NASA NTRS2004

Status of the Ablative Laser Propulsion Studies

We present a short review of our laser-propulsion research as well as some of the current results of the Ablative Laser Propulsion (ALP) studies currently underway at the University of Alabama in Huntsville. It has been shown that direct surface ablation of a solid material produces high specific impulse (Isp) at relatively high energy conversion efficiency (20 - 40%). We detail measurements of specific impulse, thrust and coupling coefficients for elemental target materials both with single and with double pulse laser shots. We also present measurements taken using three independent methods for determination of Isp. The three methods produce consistent values from ion time-of-flight technique, impulse measurements and imaging of the expansion front of plasma plume. We present a demonstration of our ALP lightcraft, a small free-flying micro-vehicle that is propelled by ablation. For ALP lightcraft we use a subscale thin shell of nickel replicated over a diamond turned mandrel that produces a highly polished self-focusing, truncated at the focus parabolic mirror. The mass of the lightcraft is 54 mg and it is driven by 100-ps wide, 35-mJ laser pulses at 532 nm wavelength. This is an ongoing research. We also present the latest work on laserdriven micro-thrusters and detail some the near term goals of our program.

Herren, Kenneth A.↗
NASA NTRS2020

Cathode & Electromagnet Qualification Status and Power Processing Unit Development Update for the Ascendant Sub-kW Transcelestial Electric Propulsion System

A review of the component-level flight qualification efforts and power processing unit development status of the Ascendant Sub-kW Transcelestial Electric Propulsion System (ASTRAEUS) program is presented. Component-level qualification efforts were undertaken for the system’s ultra-compact heaterless LaB6 hollow cathode and electromagnets, both of which employ designs bespoke to ASTRAEUS, as they represent the highest failure risks for the thruster. Through parallel long-duration wear and ignition tests, the ASTRAEUS cathode demonstrated invariant discharge performance over more than 5000 h of operation at its maximum operating current of 4 A and demonstrated more than 25,000 ignition cycles. The ASTRAEUS electromagnets completed their environmental qualification through a demonstration of more than 1200 deep thermal cycles with no indication of coil degradation (the test articles previously completed qualification-level vibration and shock testing). ASTRAEUS’s prototype power processing unit has demonstrated more than 92% total power conversion efficiency and class-leading power density & specific power density of 4.5 W/cm3 & 1670 W/kg, respectively. The various power converters found in the ASTRAEUS power processing unit are reviewed with a focus on the methods by which such high performance was achieved.

Conversano, Ryan W.↗
DOE OSTI2017

Computational Fluid Dynamics Modeling of the Fuel Reactor in NETL's 50 kW th Chemical Looping Facility

The National Energy Technology Laboratory (NETL) has explored chemical looping in its 50 kW th facility using a number of oxygen carriers. In this work, the results for methane conversion in the fuel reactor with a hematite iron ore as the oxygen carrier are analyzed. The experimental results are compared to predictions using CPFD's barracuda computational fluid dynamics (CFD) code with kinetics derived from the analysis of fixed bed data. It has been found through analytical techniques from thermal gravimetric analysis data as well as the same fixed bed data that the kinetics for the methane–hematite reaction follows a nucleation and growth or Johnson–Mehl–Avrami (JMA) reaction mechanism. barracuda does not accept nucleation and growth kinetics; however, there is enough sufficient variability of the solids dependence within the software such that the nucleation and growth behavior can be mimicked. This paper presents the method to develop the pseudo-JMA kinetics for barracuda extracted from the fixed bed data and then applies these values to the fuel reactor data to compare the computational results to experimental data obtained from 50 kW th unit for validation. Lastly, a fuel reactor design for near complete conversion is proposed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Facile fabrication of three-dimensional TiO2 structures for highly efficient perovskite solar cells

The capability of fabricating three dimensional (3-D) nanostructures with desired morphology is a key to realizing effective light-harvesting strategy in optical applications. In this work, we report a novel 3-D nanopatterning technique that combines ion-assisted aerosol lithography (IAAL) and soft lithography that serves as a facile method to fabricate 3-D nanostructures. Aerosol nanoparticles can be assembled into desired 3-D nanostructures via ion-induced electrostatic focusing and antenna effects from charged nanoparticle structures. Replication of the structures with a polymeric mold allows high throughput fabrication of 3-D nanostructures with various liquid-soluble materials. 3-D flower-patterned polydimethylsiloxane (PDMS) stamp was prepared using the reported technique and utilized for fabricating 3-D nanopatterned mesoporous TiO2 layer, which was employed as the electron transport layer in perovskite solar cells. By incorporating the 3-D nanostructures, absorbed photon-to-current efficiency of >95% at 650 nm wavelength and overall power conversion efficiency of 15.96% were achieved. The enhancement can be attributed to an increase in light harvesting efficiency in a broad wavelength range from 400 to 800 nm and more efficient charge collection from enlarged interfacial area between TiO2 and perovskite layers. This hybrid nanopatterning technique has demonstrated to be an effective method to create textures that increase light harvesting and charge collection with 3-D nanostructures in solar cells.

14 SOLAR ENERGY↗
DOE OSTI2017

Highly Efficient and Uniform 1 cm 2 Perovskite Solar Cells with an Electrochemically Deposited NiO x Hole-Extraction Layer

Here, given that the highest certified conversion efficiency of the organic-inorganic perovskite solar cell (PSC) already exceeds 22%, which is even higher than that of the polycrystalline silicon solar cell, the significance of new scalable processes that can be utilized for preparing large-area devices and their commercialization is rapidly increasing. From this perspective, the electrodeposition method is one of the most suitable processes for preparing large-area devices because it is an already commercialized process with proven controllability and scalability. Here, a highly uniform NiO x layer prepared by electrochemical deposition is reported as an efficient hole-extraction layer of a p-i-n-type planar PSC with a large active area of >1 cm 2 . It is demonstrated that the increased surface roughness of the NiO x layer, achieved by controlling the deposition current density, facilitates the hole extraction at the interface between perovskite and NiO x , and thus increases the fill factor and the conversion efficiency. The electrochemically deposited NiO x layer also exhibits extremely uniform thickness and morphology, leading to highly efficient and uniform large-area PSCs. As a result, the p-i-n-type planar PSC with an area of 1.084 cm 2 exhibits a stable conversion efficiency of 17.0% (19.2% for 0.1 cm 2 ) without showing hysteresis effects.

14 SOLAR ENERGY↗
DOE OSTI2023

ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules

We performed calculations of electronic excitation energies and associated oscillator strengths based on the time-dependent density-functional tight-binding (TD-DFTB) method [1]. The SMILES (Simplified molecular-input line-entry system) strings of the molecules from the AISD HOMO-LUMO database [2] were converted to a 3D atomistic structure and stored in a PDB file after preliminary geometry optimization using the Merck Molecular Force Field (MMFF94) in RDKit [3,4]. The primary information stored in the PDB file archive consists of Cartesian coordinates for each atom of the molecule in their 3D location in space, along with summary information about the structure, sequence, and experiment. We then performed molecular geometry optimization using the density-functional tight-binding (DFTB) method [5] in the electronic ground state, followed by single-point excited states calculations, as described below. We note that, since RDKit employs a random choice for the generation of molecular conformers, the molecular geometries obtained in this dataset could be different from the ones that were generated when the AISD HOMO-LUMO dataset was generated. The computed excitation energies and associated oscillator strengths can be converted to predict UV/Vis absorption spectra, where excitation energies correspond to absorption peak positions, and oscillator strengths are a good measure of the probability of absorption of visible or UV light in transitions between electronic ground and excited states. The conversion of SMILES strings to 3D Cartesian coordinates of fully DFTB-optimized molecules was successful for 10,502,904 out of 10,502,917 molecules. For these molecules, both geometry optimizations and excited states calculations were successful. The DFTB calculations did not complete for 13 molecules of the original AISD HOMO-LUMO dataset. We still provide information about the geometry of these molecules. The molecules are diverse for chemical compositions (which span 5 non-hydrogen elements: oxygen, carbon, nitrogen, fluorine, sulfur) and molecular size (the smallest molecule contains 5 non-hydrogen atoms, and the largest molecule contains 71 non-hydrogen atoms). The DFTB method [5] is an approximation to density functional theory (DFT), utilizing a minimal basis set in conjunction with a two-center approximation to the electronic Hamiltonian and overlap matrix elements. The DFTB total energy is the sum of an electronic and a repulsive energy contribution, and their calculation requires optimized electronic parameters and diatomic repulsive potential energy functions. All DFTB calculations were performed using the DFTB+ code [6] (version 21.2) and the wrapper for DFTB+ in the Atomic Simulation Environment (ASE) (version 3.22.1) [7], which performed an internal conversion of Cartesian coordinates from PDB to the .gen file format. For the geometry optimizations on the electronic ground state potential energy surface of the molecules, we have chosen the third-order DFTB (DFTB3) method [5c] and employed the matching 3ob set of electronic parameters and repulsive potentials [8]. The empirical γ-damping for hydrogen bond correction, and Grimme's D3 empirical dispersion correction with Becke-Johnson damping (D3(BJ)) [9] dispersion correction was included to improve the description of non-covalent interactions. For excited states single-point energy calculations, we employed the TD-DFTB method in conjunction with the DFTB2 method [5b] and the matching mio [5b,10] and halorg [11] parameter sets. We opted to request the simultaneous calculation of 50 excited states for singlet transition to investigate sufficient number of excited states, based on linear response theory using the Casida equation [Ref: T. A. Niehaus, S. Suhai, F. Della Sala, P Lugli, M. Elstner, G. Seifert, and Th. Frauenheim. Tight-binding approach to time-dependent density-functional response theory. Phys. Rev. B, 63:085108, 2001] and the ARPACK diagonalizer [R. B. Lehoucq, D. C. Sorensen, and C. Yang. Arpack users guide: Solution of large-scale eigenvalue problems by implicitly restarted arnoldi methods, 1997. 46, 51]. The dataset contains 1001 tar.gz files. Tar files are named as “ornl_aisd_ex_1.tar.gz†through “ornl_aisd_ex_1000.tar.gzâ€. Additionally, the 13 failed molecules are in “ornl_aisd_ex_unprocessed.tar.gzâ€. Except for the tar files listed below, each tar file contains 10,500 molecules. Tar files numbered 34, 121, 128, 352, 360, 429, 495, 509, 518, 627, 676, 668, and 862 contain 10,499 molecules each. The last tar file numbered 1000 contains 13,417 molecules. The total size of the uncompressed dataset is over 283 Gigabytes. The code for calculating the electronic excitation energies and statistical analysis of the dataset is provided at the following GitLab repository: https://github.com/ORNL/Analysis-of-Large-Scale-Molecular-Datasets-with-Python Calculating the UV spectrum of a molecule requires performing 3 main operations: 1. Converting the smiles string representation of a molecule into a geometric structure where each atom is assigned XYZ coordinates. The geometric structure is written to the file smiles.pdb. 2. Using smiles.pdb to compute the relaxed geometry of the molecule, which corresponds with the position of the atoms at the position of equilibrium at the ground state. This generates the files band.out, detailed.out, and geo_end.gen. 3. Using geo_end.gen to calculate the UV spectrum of the molecule which is written into the file EXC.DAT. Every molecule in the dataset has its own directory. The files contained in each molecule directory are as follows: 1. geo_end.gen 2. detailed.out 3. band.out 4. EXC.DAT 5. smiles.pdb REFERENCES [1] Niehaus, T. A.; Suhai, S.; Della Salla, F.; Lugli, P.; Elstner, M.; Seifert, G.; Frauenheim, Th. Tight-binding approach to time-dependent density-functional response theory. Phys. Rev. B, 2001, 63, 085108/1-9. [2] Blanchard, A.; Gounley, J.; Metha, K.; Yoo, P.; Irle, S. AISD HOMO-LUMO. DOI: 10.13139/ORNLNCCS/1869409 [3] RDKit: Cheminformatics and Machine Learning Software. 2013, [http://www.rdkit.org] [4] Tosco, P.; Stiefl, N. and Landrum, G. Bringing the MMFF force field to the RDKit: implementation and validation. J Cheminform. 2014, 6, 1–4. [5] a) Porezag, D.; Frauenheim, T.; Kohler, T.; Seifert, G.; Kaschner, Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon, R. Phys. Rev. B 1995, 51, 12947-12957; b) Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, Th.; Suhai, S.; Seifert, G.; Phys. Rev. B 1998, 58, 7260-7268; c) Gaus, M.; Cui, Q.; Elstner, M. DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB), J. Chem. Theory Comput. 2011, 7, 931-948; d) Cui, Q.; Elstner, M. Density functional tight binding: values of semi-empirical methods in an ab initio era, Phys. Chem. Chem. Phys. 2014, 16, 14368-14377. [6] Hourahine, B. et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations, J. Chem. Phys. 2020, 152, 124101/1-19. [7] Larsen, A. H. et al. The atomic simulation environment—a Python library for working with atoms. J. Phys.: Cond. Matter 2017, 29, 273002. [8] Kubillus, M.; Kubar, T.; Gaus, M.; Rezac, J.; Elstner, M. Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems, J. Chem. Theory Comput. 2015, 11, 332-342. [9] Brandenburg, J. G.; Grimme, S. Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB), J. Phys. Chem. Lett. 2014, 5, 1785−1789. [10] a) Niehaus, T. A.; Elstner, M.; Frauenheim, Th.; Suhai, S. Application of an approximate density-functional method to sulfur containing compounds. J. Mol. Struct.: THEOCHEM 2001, 541, 185-94; b) Elstner, M.; Hobza, P.; Frauenheim, Th.; Suhai, S.; Kaxiras, E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment. J. Chem. Phys. 2001, 114, 5149-55. [11] Kubar, T.; Bodrog, Z.; Gaus, M.; Köhler, C.; Aradi, B.; Frauenheim, Th.; Elstner, M. Parametrization of the SCC-DFTB Method for Halogens. J. Chem. Theory Comput. 2013, 9, 2939-49.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Substitutional Growth of Methylammonium Lead Iodide Perovskites in Alcohols

Methylammonium lead iodide (MAPbIx) perovskites are organic-inorganic semiconductors that serve as the light-harvesting component in photovoltaic devices. Their long carrier diffusion lengths yield power conversion efficiencies in excess of 22%. Conventional growth techniques apply spin-coated precursors on an oxide or polymer substrate followed by annealing; however, use of toxic solvents and high temperature hinder device stability and performance. Through a nucleophilic substitutional growth of MAPbIx in polar protic alcohols, we show evidence for their substrate- and annealing- free production. These variable-sized crystals (~100 nm-10 µm) are found to be tetragonally single-phased in alcohols, and precipitated as powders that are metallic-lead-free with a negligibly small amount of unreacted PbI2 (<10%). On the basis of this chemical approach, we obtain chemically stable MAPbIx in air up to ~1.5 months with thermal stability at ≤300°C. This method is amendable for large-area deposition, large-scale manufacturing, and ultimately leads to energy-efficient, low-cost, and stable optoelectronics.

Acik, Muge↗
DOE OSTI2016

Plasmachemical and heterogeneous processes in ozonizers with oxygen activation by a dielectric barrier discharge

Plasmachemical and heterogeneous processes of generation and loss of ozone in the atmosphericpressure dielectric barrier discharge in oxygen are studied theoretically. Plasmachemical and electronic kinetics in the stage of development and decay of a single plasma filament (microdischarge) are calculated numerically with and without allowance for the effects of ozone vibrational excitation and high initial ozone concentration. The developed analytical approach is applied to determine the output ozone concentration taking into account ozone heterogeneous losses on the Al{sub 2}O{sub 3} dielectric surface. Using the results of quantummechanical calculations by the method of density functional theory, a multistage catalytic mechanism of heterogeneous ozone loss based on the initial passivation of a pure Al{sub 2}O{sub 3} surface by ozone and the subsequent interaction of O{sub 3} molecules with the passivated surface is proposed. It is shown that the conversion reaction 2O{sub 3} → 3O{sub 2} of a gas-phase ozone molecule with a physically adsorbed ozone molecule can result in the saturation of the maximum achievable ozone concentration at high specific energy depositions, the nonstationarity of the output ozone concentration, and its dependence on the prehistory of ozonizer operation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Enabling technologies for the continuous electrically driven conversion of CO 2 and water to multi-carbon products at high current densities

Here, we demonstrate greatly improved conversion of CO 2 using a gas diffusion electrode (GDE) with flowing electrolyte configuration for CO 2 gas delivery in combination with a high surface area nickel phosphide electrocatalyst. This configuration achieves 40–50% selectivity for total carbon products over H 2 formation (HER) at total current densities ranging from 50 to 300 mA cm -2 . We developed a soft-templating method using CTAB detergent micelles for synthesis of phase-pure Ni 2 P, achieving a 260-fold larger surface area (BET) and porous sponge-like morphology that produces stable currents. This catalyst produces mainly one C-product, methylglyoxal (MG, C 3 H 4 O 2 ) with 38–47% overall selectivity, the highest reported selectivity for a 12-electron reduction product. The versatile soft-templating method for electrocatalyst synthesis uses low-temperature (185 °C) that is permissive for incorporation of co-catalysts that are otherwise destroyed by the high temperatures used in traditional solid-state synthesis (SSS). The non-porous Ni 2 P-SSS catalyst produces mainly H 2 at these current densities. Achieving these high currents and C/H selectivity benefits from use of hydrophobic polymers as co-catalyst binders (cationic = Nafion, anionic = PFAEM and neutral = PTFE) to improve CO 2 conversion. PFAEM is the better ionomer for the CO 2 RR at high current density, postulated as due to suppressing CO 2 conversion to inactive bicarbonate. Precipitation of the carbon products as a polycarbonate polymer occurs at high currents.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Role of precursor chemistry in the direct fluorination to form titanium based conversion anodes for lithium ion batteries

In this study, a new synthetic route for the formation of titanium oxydifluoride (TiOF 2 ) through the process of direct fluorination via a fluidized bed reactor system and the associated electrochemical properties of the powders formed from this approach are reported. The flexibility of this synthetic route was demonstrated using precursor powders of titanium dioxide (TiO 2 ) nanoparticles, as well as a reduced TiO x N y . An advantage of this synthetic method is the ability to directly control the extent of fluorination as a function of reaction temperature and time. The reversible capacity of TiOF 2 anodes was found to depend greatly upon the precursor employed. The TiOF 2 synthesized from TiO 2 and TiO x N y showed reversible capacities of 300 mAh g -1 and 440 mAh g -1 , respectively, over 100 cycles. The higher reversible capacity of the TiOF 2 powders derived from TiO x N y likely relate to the partial reduction of the Ti in the fluorinated electrode material, highlighting a route to optimize the properties of conversion electrode materials.

25 ENERGY STORAGE↗
NASA NTRS2013

Preparation of a Bimetal Using Mechanical Alloying for Environmental or Industrial Use

Following the 1976 Toxic Substances Control Act ban on their manufacture, PCBs remain an environmental threat. PCBs are known to bio-accumulate and concentrate in fatty tissues. Further complications arise from the potential for contamination of commercial mixtures with other more toxic chlorinated compounds such as polychlorinated dibenzodioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs). Until recently, only one option was available for the treatment of PCB-contaminated materials: incineration. This may prove to be more detrimental to the environment than the PCBs themselves due to the potential for formation of PCDDs. Metals have been used for the past ten years for the remediation of halogenated solvents and other contaminants in the environment; however, zero-valent metals alone do not possess the activity required to dehalogenate PCBs. Palladium has been shown to act as an excellent catalyst for the dechlorination of PCBs with active metals. This invention is a method for the production of a palladium/magnesium bimetal capable of dechlorinating PCBs using mechanical milling/mechanical alloying. Other base metals and catalysts may also be alloyed together (e.g., nickel or zinc) to create a similarly functioning catalyst system. Several bimetal catalyst systems currently can be used for processes such as hydrogen peroxide synthesis, oxidation of ethane, selective oxidation, hydrogenation, and production of syngas for further conversion to clean fuels. The processes for making these bimetal catalysts often involve vapor deposition. This technology provides an alternative to vapor deposition that may provide equally active catalysts. A hydrogenation catalyst including a base material coated with a catalytic metal is made using mechanical milling techniques. The hydrogenation catalysts are used as an excellent catalyst for the dehalogenation of contaminated compounds and the remediation of other industrial compounds. The mechanical milling technique is simpler and cheaper than previously used methods for producing hydrogenation catalysts. Preferably, the hydrogenation catalyst is a bimetallic particle formed from a zero-valent iron or zero-valent magnesium particle coated with palladium that is impregnated onto a high-surface-area graphite support. The zero-valent metal particles should be microscale or nanoscale zero-valent magnesium or zero-valent iron particles. Other zero-valent metal particles and combinations may be used. Additionally, the base material may be selected from a variety of minerals including, but not limited to, alumina and zeolites. The catalytic metal is preferably selected from the group consisting of noble metals and transition metals, preferably palladium. The mechanical milling process includes milling the base material with a catalytic metal impregnated into a high-surface-area support to form the hydrogenation catalyst. In a preferred mechanical milling process, a zero-valent metal particle is provided as the base material, preferably having a particle size of less than about 10 microns, preferably 0.1 to 10 microns or smaller, prior to milling. The catalytic metal is supported on a conductive carbon support structure prior to milling. For example, palladium may be impregnated on a graphite support. Other support structures such as semiconductive metal oxides may also be used.

Quinn, Jacqueline↗
DOE OSTI2019

Pt–Ni Seed-Core-Frame Hierarchical Nanostructures and Their Conversion to Nanoframes for Enhanced Methanol Electro-Oxidation

Pt–Ni nanostructures are a class of important electrocatalysts for polymer electrolyte membrane fuel cells. This work reports a systematic study on the reaction mechanism of the formation of Pt–Ni seed-core-frame nanostructures via the seeded co-reduction method involving the Pt seeds and selective co-reduced deposition of Pt and Ni. The resultant structure consists of a branched Pt ultrafine seed coated with a pure Ni as rhombic dodecahedral core and selective deposition of Pt on the edges of the cores. Both the type of Pt precursor and the precursor ratio of Pt/Ni are critical factors to form the resulting shape of the seeds and eventually the morphology of the nanostructures. These complex hierarchical structures can be further graved into hollow Pt–Ni alloy nanoframes using acetic acid etching method. The larger surface area and higher number of low coordinate sites of the nanoframes facilitate the electrocatalytic activity and stability of Pt–Ni alloy for methanol oxidation as compared to their solid counterparts. This study elucidates the structural and compositional evolution of the complex nanoarchitectures and their effects on the electrocatalytic properties of the nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Contextualizing Air Traffic Management Conversations using Natural Language Understanding

Efficient management of air traffic and mitigation of delays depend on extracting actionable information from unstructured data, such as dialogues from the Federal Aviation Administration’s (FAA’s) Air Traffic Control System Command Center (ATCSCC) telecons. This study presents a pipeline utilizing Natural Language Processing (NLP) methods for Intent Classification (IC) and Slot Filling (SF) to identify and extract Traffic Management Initiatives (TMIs) from aviation-specific dialogues. We leveraged DeBERTa, a pre-trained transformer model, and fine-tuned it to the nuances of the aviation domain. Despite challenges posed by annotation complexities, the IC model achieved promising results with a weighted average F1-score of 0.81. Our results are close to those of human annotators, which demonstrates the model’s strong alignment with human-level performance. The SF model also showed strong performance, achieving a weighted F1-score of 0.97, which demonstrates its effectiveness in accurately predicting key slots. Our analysis revealed limitations in handling less frequent intents and slot labels due to data sparsity, motivating future efforts to adopt joint IC-SF modeling and data augmentation strategies. This research highlights the potential of domain-specific NLP to streamline decision-making in the aviation industry and improve the management of TMIs.

Air Traffic Control Management↗
DOE OSTI2025

Flux Upcycling of Degraded Layered Cathodes to LiNi x Mn y Co z O 2 (NMCs) with Gradient Transition Metal Distribution

The rising demand for lithium-ion batteries (LIBs) has intensified the need for efficient recycling methods to address both supply chain constraints and environmental impacts. Direct upcycling, distinguished by its ability to achieve both the structural and compositional integrity of cathode materials, has gained prominence as a sustainable alternative to conventional pyrometallurgical and hydrometallurgical processes. However, the current direct upcycling methods are typically limited by incorporating Li and/or Ni, significantly constraining the adaptability across diverse LiNi x Mn y Co z O 2 (NMCs). Here, in this study, a versatile molten salt approach is reported that expands the scope of direct upcycling by enabling simultaneous incorporation of Li, Ni, and Mn. This methodology facilitates flexible conversion among diverse NMC compositions, including non-stoichiometric Co/Mn systems such as upcycling degraded LiCoO 2 (D-LCO), LiNi 1/3 Mn 1/3 Co 1/3 O 2 (D-NMC111), LiNi 0.8 Mn 0.1 Co 0.1 O 2 (D-NMC811) to surface Mn enriched NMC111, LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC532), and NMC811, respectively. The gradient transition metal distribution in upcycled products, characterized by Mn-enriched outer layers and Co/Ni-enriched cores enhances the interfacial stability of NMC cathodes, addressing critical challenges in long-term performance and structural integrity. These results highlight the potential of flux methods for advancing the upcycling of spent cathodes and producing high-performance materials for next-generation LIBs applications.

lithium -ion batteries↗
DOE OSTI2022

Development of a universal method for high yield of furfural and hydrogen from raw lignocellulosic biomass

In order to develop a universal method for the co-production of furfural and hydrogen from raw lignocellulosic biomass, three types of substrates (maple wood, wheat straw, and tall fescue) were investigated, integrating chemical and electrochemical technologies. The results show both furfural and pure hydrogen were produced from all the biomass substrates, and the substrate type, composition, concentration, and size all affected furfural and hydrogen production. The highest furfural production of 154 mg g -1 substrate was achieved from wheat straw. The highest conversion rate of 67% for the waste furfural residue was realized, and 335 ml pure hydrogen per gram of furfural residue with a Faradaic efficiency of 99.3% was obtained with a new electrolytic cell. A reaction mechanism for hydrogen evolution from furfural residue and a rule for co-production of furfural and hydrogen from raw biomass were proposed. The facts show that a promising universal method for the co-production of furfural and hydrogen from lignocellulosic biomass has been developed.

08 HYDROGEN↗
DOE OSTI2021

Comparison of methodologies used to determine aromatic lignin unit ratios in lignocellulosic biomass

Abstract Background Multiple analytical methods have been developed to determine the ratios of aromatic lignin units, particularly the syringyl/guaiacyl (S/G) ratio, of lignin biopolymers in plant cell walls. Chemical degradation methods such as thioacidolysis produce aromatic lignin units that are released from certain linkages and may induce chemical changes rendering it difficult to distinguish and determine the source of specific aromatic lignin units released, as is the case with nitrobenzene oxidation methodology. NMR methods provide powerful tools used to analyze cell walls for lignin composition and linkage information. Pyrolysis-mass spectrometry methods are also widely used, particularly as high-throughput methodologies. However, the different techniques used to analyze aromatic lignin unit ratios frequently yield different results within and across particular studies, making it difficult to interpret and compare results. This also makes it difficult to obtain meaningful insights relating these measurements to other characteristics of plant cell walls that may impact biomass sustainability and conversion metrics for the production of bio-derived fuels and chemicals. Results The authors compared the S/G lignin unit ratios obtained from thioacidolysis, pyrolysis-molecular beam mass spectrometry (py-MBMS), HSQC liquid-state NMR and solid-state (ss) NMR methodologies of pine, several genotypes of poplar, and corn stover biomass. An underutilized approach to deconvolute ssNMR spectra was implemented to derive S/G ratios. The S/G ratios obtained for the samples did not agree across the different methods, but trends were similar with the most agreement among the py-MBMS, HSQC NMR and deconvoluted ssNMR methods. The relationship between S/G, thioacidolysis yields, and linkage analysis determined by HSQC is also addressed. Conclusions This work demonstrates that different methods using chemical, thermal, and non-destructive NMR techniques to determine native lignin S/G ratios in plant cell walls may yield different results depending on species and linkage abundances. Spectral deconvolution can be applied to many hardwoods with lignin dominated by S and G units, but the results may not be reliable for some woody and grassy species of more diverse lignin composition. HSQC may be a better method for analyzing lignin in those species given the wealth of information provided on additional aromatic moieties and bond linkages. Additionally, trends or correlations in lignin characteristics such as S/G ratios and lignin linkages within the same species such as poplar may not necessarily exhibit the same trends or correlations made across different biomass types. Careful consideration is required when choosing a method to measure S/G ratios and the benefits and shortcomings of each method discussed here are summarized.

09 BIOMASS FUELS↗
DOE OSTI2023

Real-Time Diagnostics of 2D Crystal Transformations by Pulsed Laser Deposition: Controlled Synthesis of Janus WSSe Monolayers and Alloys

Energetic processing methods such as hyperthermal implantation hold special promise to achieve the precision synthesis of metastable two-dimensional (2D) materials such as Janus monolayers; however, they require precise control. Here, we report a feedback approach to reveal and control the transformation pathways in materials synthesis by pulsed laser deposition (PLD) and apply it to investigate the transformation kinetics of monolayer WS 2 crystals into Janus WSSe and WSe 2 by implantation of Se clusters with different maximum kinetic energies (<42 eV/Se-atom) generated by laser ablation of a Se target. Real-time Raman spectroscopy and photoluminescence are used to assess the structure, composition, and optoelectronic quality of the monolayer crystal as it is implanted with well-controlled fluxes of selenium for different kinetic energies that are regulated with in situ ICCD imaging, ion probe, and spectroscopy diagnostics. First-principles calculations, XPS, and atomic-resolution HAADF STEM imaging are used to understand the intermediate alloy compositions and their vibrational modes to identify transformation pathways. The real-time kinetics measurements reveal highly selective top-layer conversion as WS 2 transforms through WS 2(1–x) Se 2x alloys to WSe 2 and provide the means to adjust processing conditions to achieve fractional and complete Janus WSSe monolayers as metastable transition states. The general approach demonstrates a real-time feedback method to achieve Janus layers or other metastable alloys of the desired composition, and a general means to adjust the structure and quality of materials grown by PLD, addressing priority research directions for precision synthesis with real-time adaptive control.

2D materials↗
DOE OSTI2020

Transition Core Planning and Safety Analyses in Support of LEU Fuel Conversion of the University of Missouri Research Reactor (MURR)

The University of Missouri Research Reactor (MURR®) is one of six U.S. High Performance Research Reactors (USHPRR), including one critical facility, that is working with the National Nuclear Security Administration (NNSA) Office of Material Management and Minimization (M3) Reactor Conversion Program to convert from highly enriched uranium (HEU) to low-enriched uranium (LEU) fuel. The M3 Reactor Conversion USHPRR Project objectives include the development of LEU fuel element designs that will ensure safe reactor operations and to maintain the existing experimental performance of each facility. The work is being conducted through many inter-related activities being completed by four Project Pillars: Fuel Qualification (FQ), Fuel Fabrication (FF), Reactor Conversion (RC), and Cross Cutting (CC). A new type of LEU fuel based on an alloy of uranium-10 wt% molybdenum (U-10Mo) is expected to allow the conversion of those USHPRR, like MURR, requiring higher density fuels. The very-high-density LEU U-10Mo monolithic fuel is currently undergoing irradiation testing and post-irradiation examination under a planned and documented fuel qualification effort. The FQ Pillar will document fuel property and fuel performance data and qualify the fuel for use in these reactors. The FF Pillar is fabricating fuel for ongoing and future irradiation tests, as well as conducting fabrication demonstrations to validate or update preliminary fabrication assumptions. The FF Pillar is also working to develop and install commercial manufacturing capacity with the U-10Mo monolithic fuel to produce prototypic fuel. Working with the RC Pillar at Argonne, MURR has progressed through a preliminary fuel element design using preliminary data for the proposed monolithic alloy of U-10Mo. Analyses were completed in previous work that found for typical equilibrium operations with the preliminary LEU fuel element design, in conjunction with a power uprate to 12 MW and appropriate changes to the MURR Limiting safety system settings (LSSS), MURR will have adequate margins to safety for steady-state operations and postulated transient accidents and will have experimental performance in key locations that meets or exceeds current operations with HEU fuel. The purpose of this work is to develop a sequence of transition cycles that will enable MURR to transition from operation with the reactor core loaded with fresh LEU fuel elements only to typical equilibrium operations with mixed-burnup cores following conversion while meeting operational requirements on safety and experimental performance. It is expected that the use of fresh LEU fuel at conversion and subsequent low burnup of the LEU fuel elements that will initially be available for use following conversion will result in critical control blade positions that will substantially change the axial power distribution in the core and the neutron flux available in key experimental locations relative to equilibrium LEU operations. Given the constraints of MURR safety margins, operational practices, and production and research, a novel method has been developed to identify a transition sequence that minimizes the time MURR operates atypically compared to the current prototypic cycles using HEU fuel. The proposed transition sequence moves quickly to the same sort of equilibrium cycles for the LEU fuel that have already been evaluated in documented preliminary safety analyses. Although shifting the neutron flux peak to the lower half of the core during initial cycles with LEU at 12 MW reduces the experiment performance in some key locations relative to current HEU operations at 10 MW, all LEU cores provide an average performance that meets or exceeds that of HEU. An LEU cycle is reached that meets or exceeds the level of experimental performance predicted for current HEU and equilibrium LEU operations in more than 450 key locations identified by a reactor specialist at MURR by the 23rd cycle following conversion and that afterwards will enable MURR to consistently meet its experimental performance requirements. The proposed transition sequence only requires the fabrication of 34 fresh LEU elements in the first year of operation and does not exceed the anticipated availability of fresh elements that can be produced by the fuel fabricator. By the third year after conversion, 22 fresh LEU elements will be required each year, which is the same as expected for equilibrium LEU operations and the same as current operations with HEU fuel. The proposed transition sequence thus combines a relatively short time period before equilibrium burnup is achieved, a temporary increase of fuel elements needed annually relative to typical operations that are within the production capabilities of the fuel fabricator, and demonstrates comparable experimental performance of the LEU cores relative to current HEU operations. Further measures may be taken to reduce any initial experimental performance penalty even further, where possible, by repositioning certain experiments to leverage the increased performance in the lower axial experimental positions in the initial cycles following conversion or leaving the experiments in the irradiation facilities longer in order to achieve the required neutron fluence. This analysis may require refinement depending on the experimental facilities in use at the time of conversion. Nonetheless, the results presented here, including the experimental performance, core burnup, and critical control blade positions throughout the transition cycles, show that the proposed transition cycle fuel management patterns are consistent with what is expected and desired for MURR operation with LEU U-10Mo fuel. Detailed core power distributions from the neutronics models were also used to evaluate safety margins during steady-state operations for the selected transition cycles and the equilibrium LEU core. It is shown that there are adequate safety margins for both steady-state operations and postulated accident scenarios. For the steady-state operations with the preliminary LEU fuel element design the analysis predicts at least 2.49 MW margin to the onset of flow instability at the LSSS power of 15 MW. Considering the LSSS power is 125% of full license power, the margin to OFI is sufficient. In addition, the critical heat flux ratio at LSSS power is well above the requirement of CHFR > 2.0 from NUREG-1537 for all considered cases. For postulated transient accidents, the minimum margin to the fuel temperature safety limit is at least 109 °C. In summary, the proposed sequence of core loadings for MURR operations following conversion to LEU fuel and a power uprate to 12 MW provides sufficient safety margins for both steady-state operations and postulated transient accidents during a proposed sequence of transition cycles to equilibrium operations. Analysis has shown that there are some local experimental performance penalties during the initial cycles. Although there are local shifts in the experimental performance, on average all LEU cores at 12 MW have equal or higher performance than HEU at 10 MW. Temporary adjustments are being planned that will produce suitable experimental performance during these cycles. The results indicate that for the equilibrium LEU core the experimental performance exceeds that of current HEU operations in all key locations while also demonstrating sufficient safety margins.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗