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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling as Catalysts for Next-Generation Breakthroughs

The Presidential Symposium (PRES) at the 2025 Fall Meeting, hosted by the President’s Office and Energy and Fuels Division, American Chemical Society (ACS) in Washington, DC, brought together a diverse group of chemists, engineers, and materials scientists working in battery materials & systems, automation and artificial intelligence from academia, industry, and national laboratories. The accelerating demand for high-performance, scalable, and sustainable energy storage has catalyzed a paradigm shift in how materials are dis-covered, devices are engineered, and systems are optimized. This Presidential Symposium, entitled “Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling Driving Next-Gen Breakthroughs”, brings together global leaders to unveil transformative strategies anchored in the AAA framework: Artificial Intelligence, Automation, and Advanced Modeling. Artificial Intelligence is redefining the frontiers of energy storage by enabling predictive design, real-time optimization, and intelligent control across diverse chemistries and architectures. Automation is streamlining the synthesis, characterization, and testing of battery materials, dramatically accelerating innovation cycles and unlocking scalable solutions for grid and mobility applications. Advanced Modeling, spanning atomic to system-level scales, provides unprecedented insight into electrochemical dynamics, degradation pathways, and thermal behavior, particularly when coupled with physics-informed machine learning and digital twin technologies. Digital twins, in turn, leverage the AAA framework by integrating real-time data, physics-based models, and AI predictions into dynamic virtual replicas, enabling proactive diagnostics, optimization, and system resilience. Together, these synergistic pillars are not only re-shaping the scientific landscape but also forging a new era of reproducible, data-driven, and resilient energy storage innovation. In conclusion, this symposium marks a pivotal moment in the convergence of computational intelligence and experimental rigor, charting the course for next-generation breakthroughs in lithium-ion, solid-state, and flow battery technologies.

Artificial Intelligence (AI)↗
DOE OSTI2020

Evaluation of Waveform Profiles for Traveling Wave Ion Mobility Separations in Structures for Lossless Ion Manipulations

Structures for lossless ion manipulations (SLIM) have recently enabled a powerful implementation of traveling wave ion mobility spectrometry (TWIMS) for ultra-high resolution separations. However, optimization of experimental parameters remains challenging. Most TWIMS separations have utilized square-shaped waveforms applied by time-dependent voltage stepping across a repeating sets of electrodes; however, alternative waveforms may provide further improvements to resolution. In this work, we characterize five waveforms (including square and sine) in terms of their transmission efficiency, IMS resolution, and resolving power, and explore the effects of TW amplitude and speed on the performance of each. We found, consistent with previous work, separations were generally improved with higher TW amplitudes, moderately improved by lower speeds (limited by ion ‘surfing’ with the waves), and found decreases in signal intensity at the extremes of operating conditions. The triangle and asymmetric ‘ramp forward’ shaped profiles were found to provide modestly greater resolution and resolving power, an observation we tentatively attribute to their relatively uniform fields and minimal low-field regions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Ampere-level co-electrosynthesis of formate from CO 2 reduction paired with formaldehyde dehydrogenation reactions

Current catalysts face challenges with low formate selectivity at high current densities during the CO 2 electroreduction. Here, we showcase a versatile strategy to enhance the formate production on p-block metal-based catalysts by incorporating noble metal atoms on their surface, refining oxygen affinity, and tuning adsorption of the critical oxygen-bound *OCHO intermediate. The formate yield is observed to afford a volcano-like dependence on the *OCHO binding strength across a series of modified catalysts. The rhodium-dispersed indium oxide (Rh/In 2 O 3 ) catalyst exhibits impressive performances, achieving Faradaic efficiencies (FEs) of formate exceeding 90% across a broad current density range of 0.20 to 1.21 A cm −2 . In situ Raman spectroscopy and theoretical calculations reveal that the oxophilic Rh site facilitates *OCHO formation by optimizing its adsorption energy, placing Rh/In 2 O 3 near the volcano-shaped apex. A bipolar electrosynthesis system, coupling the CO 2 reduction at the cathode with the formaldehyde oxidative dehydrogenation at the anode, further boosts the FE of formate to nearly 190% with pure hydrogen generation under an ampere-level current density and a low cell voltage of 2.5 V in a membrane electrode assembly cell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

SU-E-T-621: Planning Methodologies for Cancer of the Anal Canal: Comparing IMRT, Rapid Arc, and Pencil Beam Scanning Proton Beam

Purpose: To evaluate planning methods for anal canal cancer and compare the results of 9-field Intensity Modulated Radiotherapy (IMRT), Volumetric Modulated Arc Therapy (Varian, RapidArc), and Proton Pencil Beam Scanning (PBS). Methods: We generated plans with IMRT, RapidArc (RA) and PBS for twenty patients for both initial phase including nodes and cone down phase of treatment using Eclipe (Varian). We evaluated the advantage of each technique for each phase. RA plans used 2 to 4 arcs and various collimator orientations. PBS used two posterior oblique fields. We evaluated the plans comparing dose volume histogram (DVH), locations of hot spots, and PTV dose conformity. Results: Due to complex shape of target, for RA plans, multiple arcs (>2) are required to achieve optimal PTV conformity. When the PTV exceeds 15 cm in the superior-inferior direction, limitations of deliverability start to dominate. The PTV should be divided into a superior and an inferior structure. The optimization is performed with fixed jaws for each structure and collimator set to 90 degrees for the inferior PTV. Proton PBS plans show little advantage in small bowel sparing when treating the nodes. However, PBS plan reduces volumetric dose to the bladder at the cost of higher doses to the perineal skin. IMRT plans provide good target conformity, but they generate hot spots outside of the target volume. Conclusion: When using one planning technique for entire course of treatment, Multiple arc (>2) RA plans are better as compared to IMRT and PBS plans. When combining techniques, RA for the initial phase in combination with PBS for the cone down phase results in the most optimal plans.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

SU-E-T-640: Proton Modulated Arc Therapy Using Scanned Pencil Beams

Purpose: Rotational proton radiotherapy would be an interesting treatment modality if it proves to produce dose distributions that conform to the target as well or better than currently available treatment modalities, while reducing the dose to the surrounding organs at risk. A treatment planning study is presented, showing how this objective can be achieved using a single or small number of scanned mono-energetic pencil beams delivered while the proton gantry rotates at the same time that they may deliver faster and more biologically effective treatments than current proton modalities.Methods Proton treatment using single- (SFO) and multi-field optimized (MFO) PBS plans are compared with PMAT plans in phantoms of different shape and uniformity as well as on a brain case. The method followed in ECLIPSE to produce PMAT plans is presented and the feasibility is discussed. Results Table 1 shows that the conformity and uniformity of the PMAT plans is of similar order than those of the SFO and MFO plans. However, in the brain case, the DVHs shown in Figure 1 indicate a significant reduction of the dose to the OARs when PMAT is used. Similarly, the use of PMAT increases the LET in the treatment area, which could translate into a more biologically effective treatment.Conclusions PMAT could provide dose distributions as conformal as current PBS plans but could also offer faster beam delivery and more biologically effective proton plans.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs

Tensor contractions are higher dimensional analogs of matrix multiplications, used in many computational contexts such as high order models in quantum chemistry, deep learning, nite element methods etc. In contrast to the wide availability of high-performance libraries for matrix multiplication on GPUs, the same is not true for tensor contractions. In this paper, we address the optimization of a set of symmetrized tensor contractions that form the computational bottleneck in the CCSD(T) coupled-cluster method in computational chemistry suites like NWChem. Some of the challenges in optimizing tensor contractions that arise in practice from the variety of dimensionalities and shapes for tensors include effective mapping of the high-dimensional iteration space to threads, choice of data buffering in shared-memory and registers, and tile sizes for multi-level tiling. Furthermore, in the case of symmetrized tensor contractions in CCSD(T), it is also a challenge to fuse contractions to reduce data movement cost by exploiting reuse of intermediate tensors. In this paper, we developed an efficient GPU implementation of the tensor contractions in CCSD(T) using shared-memory buffering, register tiling, loop fusion and register transpose. Experimental results demonstrate significant improvement over the current state-of-the-art.

Kim, Jinsung↗
DOE OSTI2021

Capacitively Coupled LAPPDs with 2D Pixelated Readout Planes for Time of Flight and Ring Imaging Cherenkov Applications

Large Area Picosecond Photon Detectors (LAPPDs) are micro-channel plate based photosensors featuring hundreds of square centimeters of sensitive area in a single package and capable of providing timing resolution on the order of 50 ps for single photon detection. However, LAPPDs currently do not exist in finely pixelated 2D readout configurations which, in addition to ighresolution timing, would also provide high spatial resolution required for Ring Imaging CHerenkov (RICH) detectors. One of the recent LAPPD models (Gen II) provides the opportunity to overcome the lack of pixellation by coupling an external readout to the sealed detector itself. The readout plane in this case is a simple printed circuit board (PCB) that can be laid out in a custom application-specific way for 1D or 2D sensitive area pixellation. This allows for a much shorter readout-plane prototyping cycle and provides unprecedented flexibility in choosing an appropriate segmentation that can be optimized for any particular detector need in terms of pad size, orientation, and shape.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A survey of nonlinear robust optimization

Robust optimization (RO) has attracted great attention from the optimization community over the past decade. RO is dedicated to solving optimization problems subject to uncertainty: design constraints must be satisfied for all the values of the uncertain parameters within a given uncertainty set. Uncertainty sets may be modeled as deterministic sets (boxes, polyhedra, ellipsoids), in which case the RO problem may be reformulated via worst-case analysis, or as families of distributions. The challenge of RO is to reformulate or approximate robust constraints so that the uncertain optimization problem is transformed into a tractable deterministic optimization problem. Most reformulation methods assume linearity of the robust constraints or uncertainty sets of favorable shape, which represents only a fraction of real-world applications. This survey addresses nonlinear RO and includes problem formulations and applications, solution approaches, and available software with code samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

SU-E-I-76: Matching Primary and Scattered X-Ray Spectra for Use in Calculating the Diagnostic Radiation Index of Protection

Purpose: Lightweight lead-free or lead-composite protective garments exploit k-edge interactions to attenuate scattered X-rays. Manufacturers specify the protective value of garments in terms of lead equivalence at a single kVp. This is inadequate, as the protection provided by such garments varies with radiation quality in different use conditions. We present a method for matching scattered X-ray spectra to primary X-ray spectra. The resulting primary spectra can be used to measure penetration through protective garments, and such measurements can be weighted and summed to determine a Diagnostic Radiation Index for Protection (DRIP). Methods: Scattered X-ray spectra from fluoroscopic procedures were modeled using Monte Carlo techniques in MCNP-X 2.7. Data on imaging geometry, operator position, patient size, and primary beam spectra were gathered from clinical fluoroscopy procedures. These data were used to generate scattered X-ray spectra resulting from procedural conditions. Technical factors, including kV and added filtration, that yielded primary X-ray spectra that optimally matched the generated scattered X-ray spectra were identified through numerical optimization using a sequential quadratic programming (SQP) algorithm. Results: The primary spectra generated with shape functions matched the relative flux in each bin of the scattered spectra within 5%, and half and quarter-value layers matched within 0.1%. The DRIP for protective garments can be determined by measuring the penetration through protective garments using the matched primary spectra, then calculating a weighted average according to the expected clinical use of the garment. The matched primary spectra are specified in terms of first and second half-value layers in aluminum and acrylic. Conclusion: Lead equivalence is inadequate for completely specifying the protective value of garments. Measuring penetration through a garment using full scatter conditions is very difficult. The primary spectra determined in this work allow for practical primary penetration measurements to be made with equipment readily available to clinical medical physicists.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2025

Optimal design of power constrained bipolar membrane electrodialysis over a wide brine range

Bipolar membrane electrodialysis enables the in-situ production of high value products (e.g., acid and base) from clean brine, which is essential for a sustainable future. A technoeconomic assessment (TEA) was conducted on extraction of value from brine using the WaterTAP framework to identify optimal cost across a wide design space. Here, in the power constrained regime, increasing supplied salt concentration does not necessarily result in reduced cost or increased NaOH concentration. A detailed analysis elucidates the critical roles of water dissociation, limiting currents, and sodium diffusion play in shaping the landscape of levelized cost. Among these, water splitting predominantly influences the TEA outcomes across most of the optimal design space. Sensitivity analysis further demonstrates that membrane properties controlling water dissociation significantly impact the unit cost. The results indicate that innovations targeting improvements in water disassociation should be prioritised to effectively reduce the levelized cost of product production.

Bipolar membrane electrodialysis↗
DOE OSTI2025

Deriving Stable Peak Models to Fit Complex XPS Data From Cu Contaminated Pt Electrocatalysts

X-ray Photoelectron Spectroscopy spectra peak models, designed to partition photoemission signals emanating from different elements or chemical states within an atom, are fitted to data limited to an energy interval over which inelastically scattered photoemission signal can be estimated. While the choice of background approximation and line shapes of components to the peak model requires careful consideration, the energy interval used to define the data to which the peak model is optimized has a significant impact on the final peak model. The relationship between the background intensity and data intensity at the start and end of the energy interval dictates the line shapes used in the peak model. In this work, we devise a method to peak fit a complex overlapping Cu 3p and Pt 4f XPS peak structure to perform the elemental quantification. We first use an Al 2s peak to illustrate how background curves approach data at the limits of the energy interval over which the background is defined, influencing the analysis of XPS spectra. Next, we demonstrate the nature of interactions between specific line shapes (Voigt and pseudo-Voigt profiles) suitable for photoemission peaks and a specific background curve (Shirley) and a peak model is presented that includes components to the peak model that accommodates background intensity during fitting of the peak model to data. The peak model allowed for quantification of the contributions of Pt 4f peaks emanating from the substrate that exhibits strong asymmetry in the presence of the inhomogeneously distributed Cu species, mostly of Lorentzian character.

XPS↗
DOE OSTI2014

Geometry Dependence of Magnetization Reversal in Nanocomposite Alloys

The geometrical optimization of aligned hard-soft permanent-magnet nanocomposites is investigated by model calculations. Considered criteria are the shapes of the soft and c-axis-aligned hard phases, the packing fraction of the soft phase, and magnetostatic interactions. Taking into account that the energy product is enhanced via the volume fraction of the soft phase, subject to maintaining coercivity, we find that the best structures are soft-magnetic cubes as well as long rods with a square cross section. Comparing embedded soft cubes with embedded soft spheres of the same size, our nucleation-field analysis shows that the volume fraction of the soft phase is enhanced by 91%, with a coercivity reduction of only 25%. Magnetostatic interactions often but not always deteriorate the permanent-magnet performance, as exemplified by the example of MnBi:FeCo bilayers and multilayers.

magnetization reversal↗
DOE OSTI2016

SU-F-T-183: Design of a Beam Shaping Assembly of a Compact DD-Based Boron Neutron Capture Therapy System

Purpose: To design a beam shaping assembly (BSA) to shape the 2.45-MeV neutrons produced by a deuterium-deuterium (DD) neutron generator and to optimize the beam output for boron neutron capture therapy of brain tumors Methods: MCNP is used for this simulation study. The simulation model consists of a neutron surface source that resembles an actual DD source and is surrounded by a BSA. The neutron source emits 2.45-MeV neutrons isotropically. The BSA is composed of a moderator, reflector, collimator and filter. Various types of materials and geometries are tested for each component to optimize the neutron output. Neutron characteristics are measured with an 2×2×2-cm{sup 3} air-equivalent cylinder at the beam exit. The ideal BSA is determined by evaluating the in-air parameters, which include epithermal neutron per source neutron, fast neutron dose per epithermal neutron, and photon dose per epithermal neutron. The parameter values are compared to those recommended by the IAEA. Results: The ideal materials for reflector and thermal neutron filter were lead and cadmium, respectively. The thickness for reflector was 43 cm and for filter was 0.5 mm. At present, the best-performing moderator has 25 cm of AlF{sub 3} and 5 cm of MgF{sub 2}. This layout creates a neutron spectrum that has a peak at approximately 10 keV and produces 1.35E-4 epithermal neutrons per source neutron per cm{sup 2}. Additional neutron characteristics, fast neutrons per epithermal neutron and photon per epithermal neutron, are still under investigation. Conclusion: Working is ongoing to optimize the final layout of the BSA. The neutron spectrum at the beam exit window of the final configuration will have the maximum number of epithermal neutrons and limited photon and fast neutron contaminations within the recommended values by IAEA. Future studies will also include phantom experiments to validate the simulation results.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models

We study the site-dependent dissolution of platinum nanoparticles under electrochemical conditions to assess their thermodynamic stability as a function of shape and size using empirical molecular dynamics and electronic-structure models. The third-generation charge optimized many-body potential is employed to determine the validity of uniform spherical representations of the nanoparticles in predicting dissolution potentials (the Kelvin model). To understand the early stages of catalyst dissolution, implicit solvation techniques based on the self-consistent continuum solvation method are applied. It is demonstrated that interfacial charge and polarization can shift the dissolution energies by amounts on the order of 0.74 eV depending on the surface site and nanoparticle shape, leading to the unexpected preferential removal of platinum cations from highly coordinated sites in some cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Effects of the microstructure and porosity on properties of Ti-6Al-4V ELI alloy fabricated by electron beam melting (EBM)

Electron Beam Melting (EBM) is a metal powder bed-based Additive Manufacturing (AM) technology that makes possible the fabrication of three dimensional near-net-shaped parts directly from computer models. EBM technology has been in continuously updating, obtaining optimized properties of the processed alloys. Ti-6Al-4V titanium alloy is the most widely used and studied alloy for this technology and is the focus of this work. Several research works have been completed to study the mechanisms of microstructure formation as well as its influence on mechanical properties. However, the relationship is not completely understood, and more systematic research work is necessary in order to attain a better understanding of these features. In this work, samples fabricated at different locations, orientations, and distances from the build platform have been characterized, studying the relationship of these variables with the resulting material intrinsic characteristics and properties (surface topography, microstructure, porosity, micro-hardness and static mechanical properties). This study has revealed that porosity is the main factor controlling mechanical properties relative to the other studied variables. Therefore, in future process developments, decreasing of the porosity should be considered as the primary goal in order to improve mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Vacuum laser acceleration of super-ponderomotive electrons using relativistic transparency injection

Abstract Intense lasers can accelerate electrons to very high energy over a short distance. Such compact accelerators have several potential applications including fast ignition, high energy physics, and radiography. Among the various schemes of laser-based electron acceleration, vacuum laser acceleration has the merits of super-high acceleration gradient and great simplicity. Yet its realization has been difficult because injecting free electrons into the fast-oscillating laser field is not trivial. Here we demonstrate free-electron injection and subsequent vacuum laser acceleration of electrons up to 20 MeV using the relativistic transparency effect. When a high-contrast intense laser drives a thin solid foil, electrons from the dense opaque plasma are first accelerated to near-light speed by the standing laser wave in front of the solid foil and subsequently injected into the transmitted laser field as the opaque plasma becomes relativistically transparent. It is possible to further optimize the electron injection/acceleration by manipulating the laser polarization, incident angle, and temporal pulse shaping. Our result also sheds light on the fundamental relativistic transparency process, crucial for producing secondary particle and light sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Chevron beam dump for ITER edge Thomson scattering system

This paper contains the design of the beam dump for the ITER edge Thomson scattering system and mainly concerns its lifetime under the harsh thermal and electromagnetic loads as well as tight space allocation. The lifetime was estimated from the multi-pulse laser-induced damage threshold. In order to extend its lifetime, the structure of the beam dump was optimized. A number of bent sheets aligned parallel in the beam dump form a shape called a chevron which enables it to avoid the concentration of the incident laser pulse energy. The chevron beam dump is expected to withstand thermal loads due to nuclear heating, radiation from the plasma, and numerous incident laser pulses throughout the entire ITER project with a reasonable margin for the peak factor of the beam profile. Structural analysis was also carried out in case of electromagnetic loads during a disruption. Moreover, detailed issues for more accurate assessments of the beam dump's lifetime are clarified. Variation of the bi-directional reflection distribution function (BRDF) due to erosion by or contamination of neutral particles derived from the plasma is one of the most critical issues that needs to be resolved. In this paper, the BRDF was assumed, and the total amount of stray light and the absorbed laser energy profile on the beam dump were evaluated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Developing a bright 17 keV x-ray source for probing high-energy-density states of matter at high spatial resolution

A set of experiments were performed on the National Ignition Facility (NIF) to develop and optimize a bright, 17 keV x-ray backlighter probe using laser-irradiated Nb foils. High-resolution one-dimensional imaging was achieved using a 15 μm wide slit in a Ta substrate to aperture the Nb He{sub α} x-rays onto an open-aperture, time integrated camera. To optimize the x-ray source for imaging applications, the effect of laser pulse shape and spatial profile on the target was investigated. Two laser pulse shapes were used—a “prepulse” shape that included a 3 ns, low-intensity laser foot preceding the high-energy 2 ns square main laser drive, and a pulse without the laser foot. The laser spatial profile was varied by the use of continuous phase plates (CPPs) on a pair of shots compared to beams at best focus, without CPPs. A comprehensive set of common diagnostics allowed for a direct comparison of imaging resolution, total x-ray conversion efficiency, and x-ray spectrum between shots. The use of CPPs was seen to reduce the high-energy tail of the x-ray spectrum, whereas the laser pulse shape had little effect on the high-energy tail. The measured imaging resolution was comparably high for all combinations of laser parameters, but a higher x-ray flux was achieved without phase plates. This increased flux was the result of smaller laser spot sizes, which allowed us to arrange the laser focal spots from multiple beams and produce an x-ray source which was more localized behind the slit aperture. Our experiments are a first demonstration of point-projection geometry imaging at NIF at the energies (>10 keV) necessary for imaging denser, higher-Z targets than have previously been investigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗