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At least 55 records · Page 3

A Synthesis Methodology for Intelligent Memory Interfaces in Accelerator Systems

Domain-specific systems improve the performance of a specific set of applications compared to general-purpose processing systems by deploying custom hardware accelerators. These hardware accelerators are generated using high-level synthesis (HLS) tools. The HLS tools enable a comprehensive design space exploration to optimize the compute performance of the generated accelerators. However, they often ignore the challenges of implementing the accelerators in a system-on-chip, particularly how the accelerators access memory. Our work introduces a buffering system design that improves accelerators' memory accesses by intelligently employing burst transactions to prefetch useful data from external memory to on-chip local buffers. Our design is dynamic, parametric, and transparent to the accelerators generated by HLS tools. We derive the buffering system parameters using appropriate compiler-based analysis passes and memory channel latency constraints. The proposed buffering system design results in, on average, 8.8x performance improvements while lowering memory channel utilization on average by 53.2% for a set of PolyBench kernels.

Limaye, Ankur M. (ORCID:0000000194062584)

Conceptual design of single turbofan engine powered light aircraft

The conceptual design of a four place single turbofan engine powered light aircraft was accomplished utilizing contemporary light aircraft conventional design techniques as a means of evaluating the NASA-Ames General Aviation Synthesis Program (GASP) as a preliminary design tool. In certain areas, disagreement or exclusion were found to exist between the results of the conventional design and GASP processes. Detail discussion of these points along with the associated contemporary design methodology are presented.

Snyder, F. S.

Synthesis Roadmap for Actinide Chloride Salts

Molten salt reactors (MSRs) are among the main advanced nuclear reactor types at the forefront of development by industry, with the support of the US government, for the next fleet of nuclear reactors to support the demand for energy in the coming decades. MSRs are highly unique because they are cooled and typically also fueled by molten salt. This quality brings about safety benefits such as low-pressure operation and self-stabilization of the neutron flux, operational benefits such as high-temperature operation and the ability for online refueling, and fuel and waste management benefits thanks to the flexibility of post-processing of molten salts and reprocessing options that involve removal of fission products and actinide separation. In fact, domestic deployment of molten salt (or molten salt–cooled) reactors is an approaching reality: a handful of molten salt reactor developers are planning to operate demonstration-scale reactors, as a step toward commercial-scale power reactors, within the decade. For example, Natura Resources received a construction permit in September 2024 for the deployment of MSR-1, which is a graphite-moderated thermal spectrum reactor, at Abilene Christian University. Also, TerraPower, in a collaborative effort with Southern Company and Idaho National Laboratory (INL), received approval from DOE in 2023 to proceed with the construction of the Molten Chloride Reactor Experiment (MCRE), a homogeneous chloride fast reactor at INL, and has begun assembly of system components. There are several other examples of developers at different stages of development of their own unique MSR designs (Jenet et al., 2025). As developers are in the process of obtaining approvals for their designs, deploying demonstration-scale reactors, and planning for their commercial-scale power reactors, there is a critical supply chain need for the synthesis of fuel for these reactors that must be addressed. The challenge generally is three-fold: (1) the quantity of fueled salt needed for these reactors is extraordinarily high (>100s of kilograms), but demonstrations of scaled-up techniques for fueled salt synthesis are significantly more limited than demonstrations of lab-scale syntheses; (2) each developer has a unique reactor design, which means different actinide halide elements in different carrier salts must be synthesized; and (3) there is a need for particularly high-purity salt so as to ensure the long-term operability of these reactors with minimal degradation to salt-wetted components, which necessitates synthesis techniques with high levels of quality control, repeatability, and well-characterized precursor and reactant materials. It is crucial that this supply chain challenge be addressed by demonstrating synthesis techniques that are scalable, de-risked, and well-documented so that these technologies may be adopted and utilized by industry to support the fueling needs of MSRs that are to come online within the next 10 years. With this supply chain challenge clearly defined for the developing MSR industry, it is important to consider that addressing such a challenge is oftentimes complex and context-dependent. There is not necessarily a single synthesis technique that can be scaled up and adopted to address the needs of all MSR developers; the synthesis approach that may be viable for producing a desired fuel salt will be entirely dependent on the exact salt composition needed, the quantity needed, purity needed, the refueling and waste plans, and the availability of a carrier salt for the fuel. Therefore, it is important to consider more broadly what synthesis techniques are available and have been demonstrated to understand the benefits, challenges, and general nuances that should be considered when evaluating a particular route for efficient production of high-purity fuel salts at scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Accurate Prediction of pKb in Amines: Validation of the CAM-B3LYP/6-311+G(d,p)/SMD Model

Amines play several key roles in chemistry and biology and are involved in numerous industrial processes, often with significant economic impacts. Recently, amines are also garnering interest as catalysts for polymer synthesis and for CO 2 fixation, incentivizing the need to rapidly design and screen new amino compounds. Hence, developing reliable methods to predict their physicochemical properties, e.g., the base dissociation constant (pKb), is pivotal. Here, a density functional theory (DFT)-based approach was employed to compute the pKb of substituted amines, exploring the impact of several key parameters, including (i) the number of explicit water molecules at the reaction center, (ii) the van der Waals (vdW) surface, and (iii) solvent polarizability. In previous work, it was determined that including two explicit water molecules at the reaction center resulted in highly accurate pKb estimates for primary amines. Here, we find that including a third water molecule at the reaction center is essential for accurate pKb for secondary and tertiary amines. The revised methodology was then applied to a wider selection of amines, obtaining a minimum average error (MAE) < 0.4. In conclusion, this result represents an extension of our “easy-to-use method,” a simple and direct DFT approach exploiting CAM-B3LYP/SMD/6-311G+(d,p) to compute pKb without post facto modifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Manufacturing of Al-Ce/Metal-Matrix-Composites (MMC) for Harsh Environments

An integrated modeling/simulation and experimental approach will be used to design and synthesize Al-Ce/MMC for use in key technologies where improved energy efficiency and performance is harsh environments is required. Modeling and simulation work including thermodynamic modeling, DFT calculations, and continuum modeling of casting processes and mechanical behavior, will be combined with lab-scale synthesis to identify potential matrix and reinforcing phase compositions for large-scale synthesis. The experimental synthesis work will rely on lab-scale casting and gas atomization to identify the optimal matrix compositions for pilot/commercial-scale synthesis is Al-Ce/MMC. Selected Al-Ce/MMC will be synthesized by commercial scale melt processing, powder metallurgy and thermomechanical processing. The corrosion resistance, mechanical properties as a function of temperature, and thermal conductivity of the composites will be characterized to validate target properties are met or exceeded. This work will focus on two selected applications; however, the design framework will have broad applicability for composites for numerous harsh service condition applications. We will have synthesized Al-Ce/MMC that exhibit better performance in harsh environments than currently used materials.

36 MATERIALS SCIENCE

Genome reduction improves octanoic acid production in scale down bioreactors

Microorganisms in large-scale bioreactors are exposed to heterogeneous environmental conditions due to physical mixing constraints. Nutritional gradients can lead to transient expression of energetically wasteful stress responses and as a result, can reduce the titres, rates and yields of a bioprocess at larger scales. To what extent these process parameters are impacted is often unknown and therefore bioprocess scale-up comes with major risk. Designing platform strains to account for these intermittent stresses before introducing synthesis pathways is one strategy for de-risking bioprocess development. For example, Escherichia coli strain RM214 is a derivative of wild-type MG1655 that has had several genes and whole operons removed from its genome based on their metabolic cost. In this study, we engineered E. coli strain RM214 (referred to as WG02) to produce octanoic acid from glycerol in batch-flask and fed-batch bioreactor cultivations and compared it to an octanoic acid-producing E. coli MG1655 (WG01). In batch flask cultivations, the two strains performed similarly. However, in carbon limited fed-batch bioreactor cultivations, WG02 provided a greater than 22% boost to biomass compared to WG01 while maintaining similar titres of octanoic acid. Reducing the biomass accumulation of WG02 with nitrogen limited fed-batch cultivation resulted in a 16% improvement in octanoic acid titre over WG01. Finally, in a scale-down system consisting of a stirred tank reactor (representing a well-mixed zone) and plug flow reactor (representing an intermittent carbon starvation zone), WG02 again improved octanoic acid titre by almost 18% while maintaining similar biomass concentrations as WG01.

59 BASIC BIOLOGICAL SCIENCES

Building Artificial Layered Solids from the Bottom-up: Materials by Design to Enable New Energy Technologies

This final technical report summarizes the key accomplishments on this DOE Early Career Program award received by PI Guihua Yu at the University of Texas at Austin. The main goal of this ECP award was to develop synthetic methodologies, self-assembly approaches towards structurally controlled nanosheets-like solids from the bottom up, and to understand and characterize their chemical/physical characteristics for the design of future-generation energy devices with novel functions and properties, that will have direct implications for energy science and technologies such as energy storage and conversion, and catalysis. The project accomplished these goals by completing the following objectives: • Rational design, synthesis, and self-assembly of structurally-controlled molecular ‘nanosheets’ materials. Moving beyond conventional van der Waals two-dimensional crystals, this project enables new synthesis and processing strategies to develop ultrathin nanosheets materials, from inorganic transition-metal oxides-based, to hybrid organic-inorganic nanomaterials, with structural factors such as facet, thickness and pore structure being well controlled during synthesis or assembly processes. • Fundamental understanding and electrochemical characterization of these assembled molecular ‘nanosheets’ materials via charge/mass transport studies through electrochemical intercalation of different metal ions for next-generation energy storage, as well as electrocatalytic studies using this new material platform for understanding catalytic reaction kinetics and the roles of surface functionalization and interface interactions owing to atomic thickness, nanoscale porosity, and other structural factors.

36 MATERIALS SCIENCE

Automation of Nanoparticle Synthesis Processes in a Plasma Environment Using LabVIEW

This work presents an automated control system for the synthesis of nanomaterials by plasma-enhanced chemical vapor deposition (PECVD), implemented using the LabVIEW software environment. The main objective of the study is to develop an integrated hardware-software platform that enables sequential control of the key stages of the PECVD process, including vacuum chamber preparation, pressure monitoring, working gas supply, plasma ignition, power matching, cyclic nanomaterial growth, and optical monitoring of nanoparticles in the plasma environment. The use of LabVIEW made it possible to integrate actuator control, experimental parameter acquisition, and realtime process visualization within a single automated system. The automated cycle begins with evacuation of the reaction chamber to a predefined base pressure. Transition to the next stage is permitted only after the specified pressure threshold has been reached, ensuring reproducible initial conditions for each experiment. The program then controls the supply of the working gas through mass flow controllers (MFCs). In this work, two gas-flow control modes were considered: analog control using a 0-5 V voltage signal and digital communication via RS-232 interface. It was shown that the analog approach requires accurate scaling of the control voltage, since applying 5 V corresponds to full-scale opening of the controller and results in the maximum gas flow. In contrast, the RS232 interface enables the gas flow rate to be specified directly in sccm, improving the accuracy, flexibility, and convenience of gas-environment control. After pressure stabilization, LabVIEW initiates RF plasma ignition and executes the RF matching algorithm aimed at minimizing reflected power and improving the stability of the plasma process. A separate software module implements the cyclic nanomaterial growth mode, in which the plasma-on time, plasma duration, and total number of synthesis cycles are predefined. This approach makes it possible to control material accumulation on the substrate and to correlate the process parameters with the morphological characteristics of the resulting nanostructures. The final module of the system is designed for optical monitoring of the nanoparticle cloud density in dusty plasma. For this purpose, the change in the intensity of laser radiation passing through the plasma region is recorded using a photodetector and a Keithley 2401 measuring unit connected to LabVIEW via RS-232 interface. The difference between the initial and modified optical signal intensity is used as a diagnostic parameter characterizing the formation and temporal evolution of nanoparticles. The developed system demonstrates that LabVIEW can be effectively applied not only for the automation of individual instruments, but also for the implementation of a complete digital control cycle for PECVD-based nanomaterial synthesis.

PECVD

Fluorinated polythiophenes with ester side chains for boosting the V OC and efficiency in non-fullerene polymer solar cells

As the power conversion efficiency (PCE) of organic photovoltaics (OPVs) approximates the 19 % threshold, wide bandgap (WBG) polythiophenes (PTs) have gained increasing attention due to their simple chemical structures and ease of synthesis, making them promising candidates for large-scale production. However, the benchmark polymer poly(3-hexylthiophene) (P3HT) is limited by its high-lying HOMO energy level, which restricts the open-circuit voltage (V OC ) in solar cells. Here, in this study, we introduce a novel series of PT derivatives (PDC8-T, PDC8-3T, PDC16-3T, and PDC16-3T-2F) featuring ester side chains designed to fine-tune electronic properties through a streamlined three-step synthesis. Additionally, we incorporated a π-spacer to reduce steric hindrance and elongated alkyl side chains to improve solubility and processability. Compared to P3HT, these PT derivatives demonstrate a significant reduction in HOMO energy levels, lowering by approximately 0.3–0.4 eV. Among them, PDC16-3T-2F—with fluorine atom substitution—achieves the lowest HOMO energy level, induces a coplanar molecular conformation, and enhances polymer aggregation behavior. We evaluated these PT derivatives in inverted non-fullerene bulk-heterojunction (NFA BHJ) OPVs. The PDC8-3T device showed a relatively low PCE of 0.69 %, with a V OC of 0.76 V, a short-circuit current density (J SC ) of 3.32 mA/cm 2 , and a fill factor (FF) of 27.3 %. In contrast, the PDC16-3T-2F device achieved an impressive PCE of 7.21 %, with a V OC of 0.85 V, a J SC of 14.60 mA/cm 2 , and an FF of 58.4 %. This remarkable improvement is attributed to the fluorine substitution, which not only enhances molecular orientation but also downshifts the HOMO energy level and further boosts the V OC . Hence, these molecular design strategies have led to a fibrillar bicontinuous interpenetrating network with optimal nanoscale phase separation within the active layer.

14 SOLAR ENERGY

Carbon-Based Quantum Information Science with Symmetry Protected Topological States (Final Report, DOE-BES award DE-SC0023105)

This research program established the scientific foundation for the rational, bottom-up design, synthesis, isolation, and investigation of symmetry-protected topological (SPT) electron spin qubits embedded in graphene nanoribbons (GNRs). The work focused on integrating atomically precise low-dimensional carbon nanostructures with emerging quantum logic architectures, providing a pathway toward scalable quantum materials for next-generation computing and sensing technologies. A central component of the program was the elucidation of fundamental relationships between real-space molecular architecture, local spin density distributions, electronic band dispersion, and energy level alignment in atomically precise GNR systems. These correlations define key operational parameters of SPT qubits and were systematically investigated to establish quantitative benchmarks against established molecular and solid-state spin qubit platforms. Attention was given to properties critical for quantum device performance, e.g. decoherence times, spectral sharpness of energy transitions, and tunable exchange interactions between spin states. The research demonstrated that these parameters can be engineered with atomic precision through scalable bottom-up synthetic strategies. Theory-guided design played a central role in identifying candidate structures hosting topologically protected spin states. Experimental validation was performed using both ensemble measurements and single-molecule characterization. In addition to advances in quantum materials synthesis, the program developed and applied spin-sensitive scanning probe microscopy techniques capable of directly probing quantum states and dynamic processes with atomic-scale spatial resolution. These capabilities enabled direct observation and characterization of quantum structures at the single-atom level. While the research activities were primarily hypothesis-driven fundamental investigations, the program adopted a comprehensive materials-by-design framework aimed at translating scientific discoveries into technological concepts compatible with scalable and intelligent manufacturing approaches.

36 MATERIALS SCIENCE

Incorporation of Oxygen Carrier Recycle into Large-Scale Production of Cu-Based Oxygen Carriers

One of the greatest challenges in the chemical looping combustion (CLC) of solid fuels is developing an oxygen carrier material that is reactive and attrition resistant and can be prepared at a reasonable cost. Recent efforts in oxygen carrier development have followed two primary approaches: (1) using natural ores, such as ilmenite, or (2) developing highly attrition-resistant and reactive synthetic materials. Both approaches have shortcomings, namely, the low reactivity and incompatibility of ores with solid fuel CLC and the high cost and low durability of synthetic materials. Here, a different approach is taken where attrition is assumed inevitable and the recycling of spent oxygen carrier materials is incorporated into oxygen carrier manufacture. For solid fuel CLC, Cu-based oxygen carriers are attrited and are collected with fly ash. Copper oxides are more reactive with nitric acid than most ash materials, meaning that a copper-nitrate-rich leachate can be generated. This copper nitrate stream could then be reused in oxygen carrier synthesis by impregnation. For proof of concept, leaching experiments were conducted to verify that copper oxides are selectively leached from ash-containing spent oxygen carriers. Several cases for process design are proposed based on the composition of spent materials, as the degree of copper oxidation and type of solid fuel dictate leaching residence times and general processing intensity. The four stages proposed here include impurity removal, copper leaching and recovery, solid–liquid separation, and evaporation/concentrating. The resulting process should be able to recover up to 95% of copper while minimizing inclusion of undesirable ash-based impurities.

anions

A primer on forest structure measurement with lidar for ecologists

Light detection and ranging (lidar) technology has fundamentally advanced the way we measure forest structure, facilitating new insights into ecological processes. Lidar for forest ecology applications is deployed on multiple types of platforms that operate from the ground, air, or space, and each has associated strengths and limitations. Ideally, the choice of what kind of lidar to use in a particular study should be guided by the ecological question of interest; however, practical considerations of cost, data availability, and processing tools can be equally important. This synthesis is a practical introduction to how different lidar platforms characterize forest structure (e.g., tree size/location, wood volume, branching structure, aboveground biomass, leaf properties), designed for a general audience of ecologists (not remote sensing scientists) seeking an accessible introduction to the use of lidar. We also provide examples of novel ecological insights from recent lidar research and describe current limitations and areas of expected improvement. Last, we include an appendix of data collected from terrestrial, mobile, unoccupied aerial system, airplane, and satellite lidar platforms within a common temperate forest area, with associated code to allow new lidar users to visualize and manipulate data in R.

Cushman, KC [ORNL] (ORCID:0000000234641151)

Differential absorption of circularly polarized light by a centrosymmetric crystal

Crystalline solids are governed by universal structure-property relationships derived from their crystal symmetry, leading to paradigmatic rules on what properties they can and cannot exhibit. A long-held structure-property relationship is that centrosymmetric crystals cannot differentially absorb circularly polarized light. In this study, we demonstrate the design, synthesis, and characterization of the centrosymmetric material Li 2 Co 3 (SeO 3 ) 4 , which violates this relationship not by defying symmetry-imposed selection rules but by invoking a photophysical process not previously characterized for crystalline solids. This process originates from an interference between linear dichroism and linear birefringence, referred to as LD-LB, and involves strong chiroptical signals that invert upon sample flipping. Here, in addition to enabling a chiroptical response under centrosymmetry, this process opens up photonic engineering opportunities based on crystalline solids.

36 MATERIALS SCIENCE

Autonomous organic synthesis for redox flow batteries via flexible batch Bayesian optimization

Traditional trial-and-error methods for materials discovery are inefficient to meet the urgent demands posed by the rapid progression of climate change. This urgency has driven the increasing interest in integrating robotics and machine learning into materials research to accelerate experimental learning. However, idealized decision-making frameworks to achieve maximum sampling efficiency are not always compatible with high-throughput experimental workflows inside a laboratory. For multi-step chemical processes, differences in hardware capacities can complicate the digital framework by introducing constraints on the maximum number of samples in each step of the experiment, hence causing varying batch sizes in variable selection within the same batch. Therefore, designing flexible sampling algorithms is necessary to accommodate the multi-step synthesis with practical constraints unique to each high-throughput workflow. In this work, we designed and employed three strategies on a high-throughput robotic platform to optimize the sulfonation reaction of redox-active molecules used in flow batteries. Our strategies adapt to the multi-step experimental workflow, where their formulation and heating steps are separate, causing varying batch size requirements. By strategically sampling using clustering and mixed-variable batch Bayesian optimization, we were able to iteratively identify optimal conditions that maximize the yields. Our work presents a flexible approach that allows tailoring the machine learning decision-making to suit the practical constraints in individual high-throughput experimental platforms, followed by performing resource-efficient yield optimization using available open-source Python libraries.

Tamura, Clara [Univ. of Washington, Seattle, WA (U

The Apollo program and amino acids

Apollo lunar sample analyses designed to detect the presence of organic compounds are reviewed, and the results are discussed from the viewpoint of relevance to laboratory experiments on the synthesis of amino acids and to theoretical models of cosmochemical processes resulting in the formation of organic compounds. Glycine, alanine, glutamic acid, aspartic acid, serine, and threonine have been found repeatedly in the hydrolyzates of hot aqueous extracts of lunar dust. These compounds represent an early step in the sequence of events leading to the rise of living material and were probably deposited by the solar wind. The results of the Apollo program so far suggest that the pathway from cosmic organic matter to life as it evolved on earth could have been pursued on the moon to the stage of amino acid precursors and then may have been terminated for lack of sufficient water.

Fox, S. W.

The manufacture of hydrogen from coal

The conversion of coal to hydrogen is studied from the viewpoint of overall plant efficiency for three different processes: suspension gasification, fluidized-bed gasification, and fluidized steam-iron process. The basic principles of these processes are reviewed, and total energy requirements are estimated and complete energy balances are made for each process, on the assumption that each model plant is self-contained, with no power imported. Overall plant efficiencies for conversion of coal to major gaseous products plus by-products were determined to be: suspension gasification - 57.0%, fluidized-bed gasification - 66.4%, fluidized steam-iron process - 62.6%. Similar results are presented for methane liquefaction from coal using a process design based on hydrogasification, and it is found that conversion of coal to pipeline methane is much more efficient and less expensive than hydrogen conversion if a portion of the coal is converted to synthesis gas and this gas is used to hydrogenate more coal to methane.

Tsaros, C. L.

Complete the Design, Cost Estimate, Assembly Plan, and Operating Instructions for a Bench-Scale Packed-Bed Tubular Methanol Catalyst Testing System

This report details the design of a test stand that converts carbon dioxide and hydrogen into methanol via a two-step process. The first step is a reverse water-gas shift reaction, carried out at 600°C and 25 bar to reduce carbon dioxide to carbon monoxide, and the second is a synthesis reaction that forms methanol at 260°C and 75 bar. The purpose of the system is to test catalysts for each of these steps. The test stand produces approximately 1.5 gallons of crude methanol (methanol mixed with water) per day, and recycles unreacted syngas for increased efficiency. At peak recycle, the stand is expected to consume 0.29 cylinders per day of carbon dioxide and 1.43 cylinders per day of hydrogen. It is planned to be built next to the Blue Star electrolysis unit in the Energy Systems Laboratory (ESL) and includes future plans of acquiring hydrogen from that stand rather than gas cylinders. At this phase of research, three key documents have been produced, as summarized in Table 1. These documents are primarily intended to describe the system and its operation, demonstrate that selected components are appropriate for the intended application, identify potential hazards, safeguards, and mitigation strategies, and ensure that the system is designed to appropriate standards. The body of the report and its appendices provide a narrative of the work completed in FY25. The parts required to build the test stand will be procured and assembled in FY26. Testing will be conducted in the final quarter.

10 - SYNTHETIC FUELS

Synthesis of stiffened shells of revolution

Computer programs for the synthesis of shells of various configurations were developed. The conditions considered are: (1) uniform shells (mainly cones) using a membrane buckling analysis, (2) completely uniform shells (cones, spheres, toroidal segments) using linear bending prebuckling analysis, and (3) revision of second design process to reduce the number of design variables to about 30 by considering piecewise uniform designs. A perturbation formula was derived and this allows exact derivatives of the general buckling load to be computed with little additional computer time.

Thornton, W. A.