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Results for “Reductive elimination”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Symbolic construction of the chemical Jacobian of quasi-steady state (QSS) chemistries for Exascale computing platforms

The Quasi-Steady State Approximation (QSSA) can be an effective tool for reducing the size and stiffness of chemical mechanisms for implementation in computational reacting flow solvers. However, for many applications, the resulting model still requires implicit methods for efficient time integration. Here, in this paper, we outline an approach to formulating the QSSA reduction that is coupled with a strategy to generate C++ source code to evaluate the net species production rates, and the chemical Jacobian. The code-generation component employs a symbolic approach enabling a simple and effective strategy to analytically compute the chemical Jacobian. For computational tractability, the symbolic approach needs to be paired with common subexpression elimination which can negatively affect memory usage. Several solutions are outlined and successfully tested on a 3D multipulse ignition problem, thus allowing portable application across chemical model sizes and GPU capabilities. The implementation of the proposed method is available at https://github.com/AMReX-Combustion/PelePhysics under an open-source license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

GEOSH: Ideal Gas Chemical Equation of State

We present the framework and methodology for the new Los Alamos National Laboratory (LANL) G as chemical E quation O f S tate at H igher temperatures code (GEOSH) which aims to accurately model the behavior of chemically complex gaseous mixtures in equilibrium. Assuming the ideal gas approximation, GEOSH leverages the recursive nature of the Saha ionization and molecular equations in order to eliminate the molecular and ionic degrees of freedom, thereby reducing the problem size to the number of atomic species plus one for the free electrons if ions are included. This approach allows the chemical species, both molecular and ionic, of the mixture to be expressed in terms of the abundances of the elemental species. As a result, the GEOSH framework achieves a reduction in computational expense, increased processing speed, and the capability to efficiently model large-scale chemical networks. This report provides the necessary physical background and theoretical foundations for the GEOSH code, accompanied by benchmarking studies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Solid State Solar Thermochemical Fuel (SoFuel) for Long Duration Storage

Efficient thermal storage systems, when coupled with renewable energy, enable the decarbonization of numerous industrial processes requiring high temperature steam or air, and provide a path for seasonal building heating, especially for colder climates. Existing thermal storage systems face a significant challenge due to losses inherent to all high temperature systems. A viable route to long-term storage is to use thermochemical reactions to convert concentrated solar energy to a fuel that is shelf-stable and can be stored at room temperature, thus eliminating losses associated with high temperature storage. The Solid-State Solar Thermochemical Fuel (SoFuel) technology developed by Michigan State University, Oregon State University, and Mississippi State University provides reactors and processes with minimal sensible heat losses and allows storing solar energy as a solid-state fuel at room temperature for long duration. The production of SoFuel occurs within a cylindrical cavity reduction chemical reactor that captures concentrated solar radiation from a solar field. Reactive magnesium manganese oxide (Mg-Mn-O) resides within the cylindrical cavity chemical reactor and undergoes thermal reduction as the temperature exceeds 1350°C. The thermally reduced Mg-Mn-O pellets (the SoFuel) are cooled down through a recuperative process and stored within a bin until used. The SoFuel can directly supply up to 1100C heat to an adjacent power plant for electricity generation or industrial heating. Oxidation of SoFuel pellets occurs in a counter flow reactor and supplies heat to the user for electricity generation or industrial processing, after which the fuel is returned to the concentrating solar field where it is regenerated for re-use. Both reactors can be controlled well using a variety of strategies. With the low cost of the material, its cyclability, and the possibility of using the pelletized with on-sun reactors, or with electricity that would be curtailed, this project offers a viable option of medium- and long-term thermal energy storage.

25 ENERGY STORAGE↗
DOE OSTI2026

Calculation of monomer yields, verification of PG concentration approximation, catalyst comparison for neat aromatic RCF, SEM micrographs for postreaction pulps, yields of aqueous-phase sugar derivatives after PG-H2O RCF, reactor pressure transients, GPC comparing pre- and postreaction organic solvent composition, PG-H2O miscibility testing, GPC probing dimer/oligomer fractionation in PG-H2O mixtures for

Reductive catalytic fractionation (RCF) is an effective lignin-first biorefining method to extract lignin as a stabilized oil from lignocellulosic biomass. To realize RCF at scale, process modeling has shown that minimizing the use of exogenous organic solvents is critical. To this end, here we investigate the ability of lignin-derived monomers to act as either solvents or cosolvents for RCF. We begin by examining the influence of lignin-derived aromatic compounds (4-propylguaiacol, 4-propylphenol, and propylbenzene) on RCF monomer yields and subsequently extend our analysis to mixtures of 4-propylguaiacol and either methanol or water. We demonstrate that 4-propylguaiacol is an effective solvent for lignin extraction and depolymerization during RCF, especially when used in combination with water as a cosolvent. Cosolvent mixtures of 4-propylguaiacol and water enable up to 81% lignin extraction, monomer yields up to 25 wt %, and postreaction phase separation. However, unlike methanol, water as a cosolvent fails to inhibit aromatic ring hydrogenation when conducted over Ru/C as a catalyst, potentially leading to excess hydrogen consumption in a process utilizing this approach. Nonetheless, these results suggest a promising strategy for eliminating external organic solvents from RCF by utilizing mixtures of lignin-derived compounds and water as alternative extraction solvents.

biorefining↗
DOE OSTI2026

Lignin-Derived Phenolic Compounds and Water Are Effective Cosolvents for Reductive Catalytic Fractionation

Reductive catalytic fractionation (RCF) is an effective lignin-first biorefining method to extract lignin as a stabilized oil from lignocellulosic biomass. To realize RCF at scale, process modeling has shown that minimizing the use of exogenous organic solvents is critical. To this end, here we investigate the ability of lignin-derived monomers to act as either solvents or cosolvents for RCF. We begin by examining the influence of lignin-derived aromatic compounds (4-propylguaiacol, 4-propylphenol, and propylbenzene) on RCF monomer yields and subsequently extend our analysis to mixtures of 4-propylguaiacol and either methanol or water. We demonstrate that 4-propylguaiacol is an effective solvent for lignin extraction and depolymerization during RCF, especially when used in combination with water as a cosolvent. Cosolvent mixtures of 4-propylguaiacol and water enable up to 81% lignin extraction, monomer yields up to 25 wt %, and postreaction phase separation. However, unlike methanol, water as a cosolvent fails to inhibit aromatic ring hydrogenation when conducted over Ru/C as a catalyst, potentially leading to excess hydrogen consumption in a process utilizing this approach. Nonetheless, these results suggest a promising strategy for eliminating external organic solvents from RCF by utilizing mixtures of lignin-derived compounds and water as alternative extraction solvents.

biorefining↗
DOE OSTI2026

Tabulated data for Lignin-Derived Phenolic Compounds and Water Are Effective Cosolvents for Reductive Catalytic Fractionation

Reductive catalytic fractionation (RCF) is an effective lignin-first biorefining method to extract lignin as a stabilized oil from lignocellulosic biomass. To realize RCF at scale, process modeling has shown that minimizing the use of exogenous organic solvents is critical. To this end, here we investigate the ability of lignin-derived monomers to act as either solvents or cosolvents for RCF. We begin by examining the influence of lignin-derived aromatic compounds (4-propylguaiacol, 4-propylphenol, and propylbenzene) on RCF monomer yields and subsequently extend our analysis to mixtures of 4-propylguaiacol and either methanol or water. We demonstrate that 4-propylguaiacol is an effective solvent for lignin extraction and depolymerization during RCF, especially when used in combination with water as a cosolvent. Cosolvent mixtures of 4-propylguaiacol and water enable up to 81% lignin extraction, monomer yields up to 25 wt %, and postreaction phase separation. However, unlike methanol, water as a cosolvent fails to inhibit aromatic ring hydrogenation when conducted over Ru/C as a catalyst, potentially leading to excess hydrogen consumption in a process utilizing this approach. Nonetheless, these results suggest a promising strategy for eliminating external organic solvents from RCF by utilizing mixtures of lignin-derived compounds and water as alternative extraction solvents. This is the tabulated data for the paper

biorefining↗
DOE OSTI2024

Extraordinary frequency stabilization by resonant nonlinear mode coupling

Here, we show that a self-sustained oscillator with a frequency-selective element operating with two nonlinearly coupled modes can achieve a level of frequency stability well beyond that available using single-mode operation. The system of interest consists of a self-sustained oscillator based on a nonlinear primary mode that is coupled via an internal resonance to a passive secondary mode. Analysis of a generic model for this resonance with both additive and multiplicative noises reveals that the stability improvements accrue from two sources: (i) nonlinear frequency veering in the primary mode, a classical analogue to quantum-level repulsion, that eliminates amplitude-to-frequency noise conversion; and (ii) phase cleaning of the oscillator through an intrinsic phase constraint arising from synchronization of the modes. This latter effect can significantly reduce the effects of intrinsic frequency fluctuations of the primary mode, which are not accessible by any known strategy using single-mode operation. The theoretical predictions are supported by experimental measurements of a microelectromechanical systems-based oscillator that demonstrate a reduction in oscillator line width of several orders of magnitude. This approach offers a means of optimizing frequency stability in self-sustained oscillators, which has direct implications for applications in timekeeping and sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Commuting embeddings for parallel strategies in non-local games

Non-local games provide a versatile framework for probing quantum correlations and for benchmarking the power of entanglement. In finite dimensions, the standard method for playing several games in parallel requires a tensor product of the local Hilbert spaces, which scales additively in the number of qubits. In this work, we show that this additive cost can be reduced by exploiting algebraic embeddings. We introduce two forms of compressions. First, when a referee selects one game from a finite collection of games at random, the game quantum strategy can be implemented using a maximally entangled state of dimension equal to the largest individual game, thereby eliminating the need for repeated state preparations. Second, we establish conditions under which several games can be played simultaneously in parallel on fewer qubits than the tensor product baseline. These conditions are expressed in terms of commuting embeddings of the game algebras. Moreover, we provide a constructive framework for building such embeddings. Using tools from Lie theory, we show that aligning the various game algebras into a common Cartan decomposition enables such a qubit reduction. Beyond the theoretical contribution, our framework casts NLGs as algebraic primitives for distributed and resource-constrained quantum computations and suggested NLGs as a comparable device-independent dimension witness.

Commuting embeddings↗
DOE OSTI2025

Automating ridehailing services would reduce pooling, especially among women

Here, this study investigates how autonomous vehicles (AVs) could transform pooled (shared) ridehailing services, focusing on the impacts of fare reductions, the absence of drivers/staff, and psychological attributes such as trust in other passengers and privacy concerns. We distinguish between the automation of driving tasks and the removal of human driver/staff from the vehicle, providing novel insights into the factors influencing AV ridehailing adoption. Using a national survey with stated preference (SP) choice experiments and psychometric questions, we analyze the complex interactions of ridehailing fare, pooled ridehailing service quality, and latent attitudes on ridehailing choices. Our findings suggest that the elimination of drivers/staff from fully autonomous ridehailing could lead to a shift from pooled to solo rides, particularly among female travelers who may have greater concerns about trust and safety in unstaffed AVs. This study highlights the importance of addressing trust and comfort beyond fare discounts to ensure the inclusivity and widespread adoption of pooled AV ridehailing. These insights underscore the need for ridehailing providers and policymakers to prioritize trust-building measures, user-centered AV design that offers greater privacy, and dynamic pricing strategies, to ensure inclusive and widespread adoption of pooled AV services.

Autonomous vehicle↗
DOE OSTI2026

Accelerating LHC event generation with simplified pilot runs and fast PDFs

High-precision calculations are an indispensable ingredient for the success of the LHC physics programme, yet their poor computing efficiency has been a growing cause for concern, threatening to become a paralysing bottleneck in the coming years. We present solutions to eliminate the apprehension by focussing on two major components of generalpurpose Monte Carlo event generators: the evaluation of parton distribution functions, and the generation of perturbative matrix elements. We show that for the cost-driving event samples employed by the ATLAS experiment to model omnipresent, irreducible Standard Model backgrounds, such as weak boson or top-quark pair production in association with jets, these computational components dominate the overall run time by up to 80 %. We demonstrate that a reduction of the computing footprint of LHAPDF and SHERPA by factors of around 40 can be achieved for multi-leg NLO event generation.

Bothmann, Enrico [Gottingen U.]↗
DOE OSTI2025

Research and Development on Advanced Electrochemical Energy Storage Devices Enabling a Spectrum of Electrified Vehicles

The USABC Advanced Battery development plan had the following three focus areas: 1. Existing technology validation, implementation, and cost reduction 2. Identification of the next viable technology with emphasis on the potential to meet USABC cost and energy density goals. 3. Support high-risk, high-reward battery technology R&D The primary aim of this project was focused on the barriers that most impede wider public adoption of electrification in vehicles-cost, energy density, low-temp performance, calendar life, and improvements in abuse tolerance. The specific objectives are as follows: Cost Reduction: drive to significantly reduce battery cost to be in-line with the $\$$100/kWh or less (by the end of calendar year 2020) DOE cost goals. Additionally, goals of $\$$75/KWh were set for 2023 aligned with fast charge and some offset of energy density. Energy Density Increase: focus on improving the cell-level specific energy and energy densities to >350 watt hours per kilogram (Wh/kg) and >750Wh/L. Low Temperature Performance Increase: strive toward developments that improve the discharge power and eliminate or dramatically reduce the life limiting lithium plating associated with regenerative braking at low temperatures, during the program. Calendar Life Increase: drive to achieve a 15-year calendar life. Abuse Tolerance Improvement: strive to develop improvements in Li-ion abuse tolerance and/or development of electrochemical energy storage technologies with inherently better response to abuse circumstances. Emerging Areas: initiate new programs that address emerging technologies that arise during the contract period.

25 ENERGY STORAGE↗
DOE OSTI2024

C sp 2 –H/F bond activation and borylation with iron

Reduction of [K 2 {( tBu pyrr 2 pyr)Fe} 2 (μ-N 2 )] (1) with two equiv. of KC 8 in the presence of crown-ether 18-C-6 yields the N 2 adduct [{K(18-C-6)} 2 ( tBu pyrr 2 pyr)Fe(N 2 )] (2). Complex 2 heterolytically splits the C sp 2 –H bond of benzene to form [{K(18-C-6)}( tBu pyrr 2 pyr)Fe(C 6 H 5 )] (3), whereby usage of a diboron B 2 pin 2 promotes hydride elimination to form the salt [K(18-C-6)HB 2 Pin 2 ] (4). Similarly, 3 can also be formed by cleavage of the C–F bond of fluorobenzene. Reaction of 3 with ClBcat yields [K(18-C-6)(thf) 2 ][( tBu pyrr 2 pyr)FeCl] (5) and PhBcat and the former can be reduced to 2 to complete a synthetic cycle for heterolytic benzene C–H activation and borylation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Advancing Ethanol-to-Jet cost Effectiveness via direct conversion to n -Butene-Rich olefins and Co-Product Valorization

Ethanol is a promising feedstock for sustainable aviation fuel production; however, conventional routes face significant energy and cost challenges, particularly due to the ethanol dehydration step to ethylene. Here, this study leverages breakthrough experimental data to perform comprehensive techno-economic and life-cycle assessments of an innovative ethanol-to-jet process. The process employs a single-step catalytic conversion, enabled by multifunctional Cu-ZrO 2 /SBA-16 catalyst, to directly upgrade ethanol into a mixed olefin stream rich in n-butene. The single-step conversion eliminates the costly ethanol dehydration step in the conventional process. High selectivity toward n-butene offers key advantages: it simplifies downstream oligomerization into jet-range hydrocarbons and enables the co-production of renewable n-butene alongside sustainable aviation fuel. The analysis estimates a minimum fuel selling price as low as $\$$2.50 per gallon, whether using corn ethanol or cellulosic ethanol from corn stover. Life cycle CO 2 equivalent emissions are projected to be as low as 10.6 g CO 2 eq/MJ sustainable aviation fuel, representing over 70% reduction compared to conventional petroleum-based jet fuel. This one-step ethanol upgrading approach not only facilitates SAF and n-butene co-production but also provides operational flexibility. The ability to tailor product outputs allows the ethanol-to-jet process to adapt to varying feedstocks, incentive programs, and market dynamics, ultimately enhancing the economic viability of sustainable aviation fuel production.

Xu, Yiling [Pacific Northwest National Laboratory ↗
DOE OSTI2025

Key advancements toward eliminating the “drive deficit” in ICF hohlraum simulations

This paper, extended from a Letter [Chen et al., Phys. Rev. E 110, L013201 (2024)] published in Phys. Rev. E in 2024, presents detailed results from a set of experiments studying the x-ray drive produced in laser-heated ignition-scale hohlraums at the National Ignition Facility. The results reveal that deficiencies in non-local thermodynamic equilibrium atomics physics calculations of gold emissivity lead to the overestimation of the “M-band” radiation and are responsible for discrepancies in drive predictions vs measurements in these hohlraums. These experiments were performed on ViewFactor targets with the same gas fill and laser pulse shapes as currently used in ongoing ignition experiments. The common hohlraum model with a magnetohydrodynamics heat transport model and a 10%–20% reduction to the M-band absorption and emission opacity can bring the simulations into agreement with several independent measurements, including the absolute radiation flux, the radiation flux in the 2–4 keV spectral range, and spectroscopic measurements of both K-shell dopant and L-shell gold. This new model is applicable to ICF and high-energy density experiments that use gold hohlraums as drivers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Rapid Commissioning of Large Machine Tools Using Finite Element-Based Correction of Geometric Errors

Large computer numerical control (CNC) machine tools derive their stiffness from monolithic cast iron bases or weldments that are sometimes integral to machine motion systems like box ways or guideways. However, the sheer size of castings and even floor flatness deviations result in dimensional errors in these systems, which manifest as machine motion errors. Typical geometric alignment processes rely on an iterative approach, where measurements are taken to assess alignment (straightness, squareness, and parallelism), followed by adjustment of the machine supports (fixators or leveling pads), which can take weeks even for an experienced operator. Conversely, a novel method is proposed to shorten the correction time by eliminating the trial-and-error process in favor of a more deterministic approach guided by a finite element (FE) method. A feasibility study is conducted on a CNC polymer hybrid machine, with a steel weldment frame, supported by six leveling pads. An FE model of the frame is utilized to obtain recommended leveling pad adjustments, based on measurement of machine errors taken using a laser tracker. After a single adjustment cycle, measurements reveal that geometric errors of the machine tool are reduced from 2.22 mm of flatness deviation to 0.32 mm, achieving an 85.6% reduction. Furthermore, the entire process including measurement, adjustment, and assessment is completed in just 6 h by two operators who are not professional service engineers. In conclusion, this methodology demonstrates feasibility for scaling up, especially to large, high-precision CNC machine tools with bases mounted by fixators, offering the capability for bidirectional adjustment.

42 ENGINEERING↗
DOE OSTI2025

Backup power or bill savings? How electricity tariffs impact residential solar-plus-storage usage in the United States

Adoption of paired solar-plus-storage systems has accelerated in recent years, driven by both the demand for backup power and a desire to manage utility bills. Tradeoffs between those two uses can arise through the reserve setting on the battery storage system, which serves to maintain a minimum state of charge in case of a power interruption. Our paper applies an economic framework to evaluate this tradeoff in terms of changes in bill savings and customer reliability value across reserve levels, considering how those tradeoffs depend on the underlying electricity rate structure and levels. The analysis is based on a representative set of load profiles, solar profiles, tariff designs, and stochastic power interruption events across ten different regions in the United States. We find that the opportunity cost of holding storage capacity in reserve, in terms of foregone bill reductions, outweighs any gains in reliability value from mitigated power interruptions in the majority of customer situations. Higher storage reserve levels increase total customer value only in specific circumstances, such as for customers with inferior reliability (10x average interruptions), with a very high value of lost load ($50/kWh), and with tariff or interconnection rules that disallow grid charging. However, even this result is dampened when considering tariff designs with higher price differentials that increase the opportunity cost of holding storage in reserve (e.g. import/export or time-of-use rates). Allowing grid charging in tariffs essentially eliminates the necessity to hold any storage in reserve in all sensitivity cases explored.

Electric resilience↗
DOE OSTI2025

Optimization of edge bead removal (EBR) process to enhance defect reduction in optical lithography

Defect reduction remains a critical objective in the integrated circuit manufacturing process, particularly within the highly re-entrant lithography modules where minimizing defects is crucial. Defects at the wafer edge can contaminate lithography modules and downstream processing equipment, leading to redistribution onto the wafer surface and adversely affecting overall device yield. A persistent challenge in the resist coating process is the formation of resist edge beads, driven by the strong Van der Waals attraction of excess photoresist (PR) to itself and the underlying substrate. The edge bead removal (EBR) process is a standard cleaning step designed to eliminate these edge beads and prevent potential contamination. Here, in this study, we identify the sources of EBR induced defects and additional EBR process encroachment toward edge patterning during the EBR cleaning process. This study provides a comprehensive study aimed at optimizing the EBR cleaning process to effectively eliminate EBR-induced defects, thereby enhancing overall device yield. Specifically, we identify three primary defects induced by the EBR cleaning process: rainbow-type, finger-shaped, and teardrop-type defects. Our experimental study reveals that in addition to EBR rinse time, PR cast time is crucial parameters contributing to the formation of these defects. By properly optimizing the PR cast time and EBR rinse time, we were able to remove nearly 100 % of dense clusters of defects that were easily visible even at low magnification optical microscopy throughout the wafer edge. We observed that shorter PR casting times shows edge defects caused by inefficient EBR process because of insufficient time for PR to fully settle causing superfluous PR to continue flowing toward wafer edge during EBR clearing step, leading to partial removal of PR at the wafer edge and the formation of rainbow defects. Proper optimization of both PR casting time and EBR chemistries dispense time is essential to resolve these defects, ensuring efficient EBR cleaning process and improved overall device yield.

42 ENGINEERING↗
DOE OSTI2024

Role of mechanical stress localizations on the radiation hardness of AlGaN/GaN high electron mobility transistors

Multi-material, multi-layered systems such as AlGaN/GaN high electron mobility transistors (HEMTs) contain residual mechanical stresses that arise from sharp contrasts in device geometry and materials parameters. These stresses, which can be either tensile or compressive, are difficult to detect and eliminate because of their highly localized nature. We propose that their high-stored internal energy makes potential sites for defect nucleation sites under radiation, particularly if their locations coincide with the electrically sensitive regions of a transistor. In this study, we validate this hypothesis with molecular dynamic simulation and experiments exposing both pristine and annealed HEMTS to 2.8 MeV Au +3 irradiation. Our unique annealing process uses mechanical momentum of electrons, also known as the electron wind force (EWF) to mitigate the residual stress at room temperature. High-resolution transmission electron microscopy and cathodoluminescence spectra reveal the reduction of point defects and dislocations near the two-dimensional electron gas region of EWF-treated devices compared to pristine devices. The EWF-treated HEMTs showed relatively higher resilience with approximately 10% less degradation of drain saturation current and ON-resistance and 5% less degradation of peak transconductance. Both mobility and carrier concentration of the EWF-treated devices were less impacted compared to the pristine devices. Our results suggest that the lower density of nanoscale stress localization contributed to the improved radiation tolerance of the EWF-treated devices. Intriguingly, the EWF is found to modulate the defect distribution by moving the defects to electrically less sensitive regions in the form of dislocation networks, which act as sinks for the radiation induced defects and this assisted faster dynamic annealing.

AlGaN/GaN HEMTs↗