Electrode architecture and the design of reactive interfaces
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Materials science↗
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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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Sensitivity Analysis and Design Optimization of Ceramic Breeders project report
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Engineering↗
Designing and Utilizing Material Acceleration Platforms: Need for Workforce Development
In the quest to accelerate scientific discovery, the materials science field is rapidly moving toward the implementation of robotics and artificial intelligence driven workflows. Our recent summer school “Future Labs: Robotic Synthesis Coupled with Machine Learning for Energy Materials” provided learning opportunities for students, researchers, and educators in the materials science community. We describe this experience and provide our perspective on which new directions could be pursued to enable the future workforce to acquire cross-disciplinary skills.
Educational policy↗
The design space of E(3)-equivariant atom-centred interatomic potentials
Abstract Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time. Here we construct a mathematical framework that unifies these models: atomic cluster expansion is extended and recast as one layer of a multi-layer architecture, while the linearized version of NequIP is understood as a particular sparsification of a much larger polynomial model. Our framework also provides a practical tool for systematically probing different choices in this unified design space. An ablation study of NequIP, via a set of experiments looking at in- and out-of-domain accuracy and smooth extrapolation very far from the training data, sheds some light on which design choices are critical to achieving high accuracy. A much-simplified version of NequIP, which we call BOTnet (for body-ordered tensor network), has an interpretable architecture and maintains its accuracy on benchmark datasets.
Computer Science↗
A Visual Understanding of Circular Dichroism Spectroscopy
Mapping chemical and structural properties to electronic and magnetic responses is critical to many applications such as quantum information science, where the precise storage and transmission of unique information is paramount. Specifically, constructing molecules and materials that provide strong polarized responses at tunable frequencies and with large anisotropies is key to optical processing of quantum information. Chiral molecules provide chiroptical response to circularly polarized light, making them attractive for quantum information science and other applications related to sensing, polarized photodetectors, and spintronics. Predicting a molecular design, a priori, with large anisotropies to circularly polarized light is challenging due to the complex interplay between electric and magnetic components of the optical response. In this work, we explore a visual representation of the electronic chiroptical response by decomposing the rotary strength into its constituent components. Here, we make use of the intuitive electronic oscillator framework to develop classical intuition regarding the rotary strength and its constituents. We explore three model chemical systems that exhibit local and global chirality. Our analysis reveals that local chirality necessarily exhibits competition between the local chiral center and chirality induced in other fragments of the molecule, resulting in both unexpected nonmonotonic trends and sign flips in chemically adjacent geometries. Furthermore, we can visually distinguish between local and global chirality via examination of the transition chiral tensor. Interestingly, we make strong connections to ferromagnetic and antiferromagnetic spin systems in that chiroptically inactive transitions exhibit antiferromagnetic-like alternating orbital patterns while active transitions show domain formation in an ferromagnetic-like alignment that produces a net chiroptical response.
36 MATERIALS SCIENCE↗
Current-Driven Symmetry Breaking and Spin–Orbit Polarization in Chiral Wires
The spin dynamics of electrons in chiral molecular systems remains a topic of intense interest, particularly regarding whether geometric chirality inherently induces spin polarization in current-carrying electrons. In this work, we employ ab initio real-time time-dependent density functional theory (rt-TDDFT) to directly simulate the interplay among charge current, spin, and orbital. This realtime tracking extends beyond perturbative treatments, and we analyze how nonequilibrium currents effectively lift the symmetry constraints of screw rotation and time-reversal symmetry. We find that the emergence of spin and orbital angular momenta is dynamically correlated with a concomitant loss of translational (linear) momentum, which we interpret as an intrinsic consequence of current-driven symmetry lowering. The implications of this mechanism for chirality-induced spin selectivity and spintronics device design are discussed.
chiral wire↗
Design-driven optimization of low-cost reagent formulations for reproducible and high-yielding cell-free gene expression
Access to recombinant proteins is vital in basic science and biotechnology research. Cell-free gene expression systems provide one approach to address this need, but widespread utilization remains limited by the cost, complexity, and inconsistency of current platforms. To address these limitations, we carry out a multi-dimensional definitive screening design to reduce the number of reagent components and remove costly secondary energy substrates. From 1,231 different reagent formulations, we discover a simple and reproducible system based on 12 components. The optimized reagent formulation can produce 2.4 ± 0.3 g/L of protein product at the 15-µL scale (~$\$60$/gprotein) and 3.7 ± 0.2 g/L (~$\$39$/gprotein) at the 4-mL scale with oxygen supplementation. This provides an average 95% reduction in cost over previous cell-free reagent formulations. We further show that the optimized reagent formulation can produce nucleoside triphosphates from nitrogenous bases and ribose and that it is robust to failure across batches of cell lysates, users/locations, and in the synthesis of more than 20 different proteins. For example, we demonstrate the production of fifteen therapeutically relevant products, including full-length aglycosylated monoclonal antibodies. We anticipate that our optimized reagent formulation will democratize the use of cell-free systems for protein manufacturing and synthetic biology applications.
Biologics↗
Language and design evolution of the OpenMC Monte Carlo particle transport code
The OpenMC Monte Carlo particle transport code has been continuously developed for 13 years by a large community of contributors. In that time span, the codebase has undergone significant changes that have redefined what OpenMC is and made it an enduring presence in the nuclear science and engineering community. In this paper, we discuss the evolution of programming language use in OpenMC, trends in the overall design of the programming interfaces, and implications for the future of the code.
Romano, Paul (ORCID:000000021147045X)↗
CIGS Technology Advancement via Fundamental Modeling of Defect/Impurity Interactions (Final Technical Report)
The primary goals of the proposed work were to provide modeling tools (and the associated insight which comes along with model development) for design and optimization of CuIn x Ga 1-x Se 2 (CIGS) and CdSeTe (CST) solar cell manufacturing processes and to establish the foundation for comprehensive end-to-end predictive modeling tools to enable optimization of thin film photovoltaic technology for performance, cost, yield, and reliability. The initial focus of efforts within this project was to develop coupled process/optical/device models for CIGS PV technology and to work with Siva Power to apply that TCAD (technology computer-aided design) system to improve the efficiency and reduce manufacturing costs for CIGS solar cells. Our approach to that end was to generate an extensive database of DFT calculations and to use those calculations via statistical thermodynamics methods and Monte Carlo simulation to develop and characterize models for the behavior of native defects as well as intentional and unintentional impurities, including the redistribution of the primary components of CIGS films. Increased effort went toward coupling those models for defect behavior and composition evolution to the performance of multicrystalline CIGS solar cells via prediction of doping level and recombination lifetime as function of manufacturing process. In the second budget period, the project pivoted to developing a similar system for the CdSeTe system, focused especially on understanding the role of Se/Te alloy concentration. Execution of the project resulted in the successful development of TCAD systems for both CIGS and CdSeTe thin film PV within the Synopsys Sentaurus framework by utilizing the Alagator interface. In the first budget period of the project, we developed quantitative models for the major components of CIGS PV and implemented them within a framework that couples process, optical, and device simulation. From the insights we have gained, we identified novel opportunities for enhancing CIGS solar cell performance and have laid the groundwork to further optimize the layer structure, composition profile, and thermal cycles for substantially improved efficiency and lower manufacturing costs. For the CIGS system, process changes to achieve greater than 1% absolute enhancement in efficiency were identified, but testing of those approaches was stymied by lack of a domestic CIGS manufacturing partner after the closure of Siva Power as well as Miasole. For CdSeTe, a fully capable TCAD system only became ready to apply near the end of the project period, so substantial opportunities remain to apply those models to enhance the leading thin film PV technology.
14 SOLAR ENERGY↗
Design of the ECCE detector for the Electron Ion Collider
The EIC Comprehensive Chromodynamics Experiment (ECCE) detector has been designed to address the full scope of the proposed Electron Ion Collider (EIC) physics program as presented by the National Academy of Science and provide a deeper understanding of the quark-gluon structure of matter. To accomplish this, the ECCE detector offers nearly acceptance and energy coverage along with excellent tracking and particle identification. The ECCE detector was designed to be built within the budget envelope set out by the EIC project while simultaneously managing cost and schedule risks. Finally, this detector concept has been selected to be the basis for the EIC project detector.
47 OTHER INSTRUMENTATION↗
Characterization of 6 Li-loaded pulse-shape-discriminating plastic scintillators
Lithium-loaded organic plastic scintillators combine sensitivity to γ rays with the ability to detect both fast and slow neutrons, making them valuable for applications in nuclear security and in basic nuclear and particle physics. The goal of this work is to characterize the neutron response of two custom lithium-loaded organic plastic scintillators developed at Lawrence Livermore National Laboratory. Both are ternary polystyrene-based formulations containing 1.5 wt.% 6 Li salts of isobutyric acid, but they differ in their primary and secondary dye compositions: one uses m-terphenyl as the primary fluor and with Exalite 404 as the wavelength shifter, whereas the other uses 2,5-diphenyloxazole (PPO) and 9,10-diphenyl-anthracene, respectively. The temporal response of the scintillators was measured via time-correlated single photon counting for γ-ray and neutron events. The proton light yield was measured using the double time-of-flight technique from 1.3 to 15 MeV at the 88-Inch Cyclotron at Lawrence Berkeley National Laboratory. For the slow neutron response, an AmBe source moderated with polyethylene was used, and the light output from the 6 Li(n,α)t reaction was characterized. Differences in ionization quenching and temporal response were observed between the two materials with the PPO-containing scintillator exhibiting higher ionization quenching. These results provide performance benchmarks that can guide the design and optimization of future lithium-loaded plastic scintillators for use in basic science and applications.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser
A permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European x-ray free-electron laser (EuXFEL). A b-type electrostatic deflector allows for pure state-, size-, and isomer-selected samples of polar molecules and clusters. The source provides a rotationally cold (T ≈ 1 K) and dense (ρ ≈ 10 8 cm −3 ) molecular beam with pulse durations up to 100 µs generated by a new version of the Even-Lavie valve. Here, a performance overview of the COMO setup is presented along with characterization experiments performed both with an optical laser at the Center for Free-Electron-Laser Science and with x rays at EuXFEL under burst-mode operation. COMO was designed to be attached to different instruments at the EuXFEL, in particular, the SQS and single particles, clusters, and biomolecules (SPB) instruments. This advanced controlled-molecules injection setup enables x-ray free-electron laser studies using highly defined samples with soft and hard x-ray FEL radiation for applications ranging from atomic, molecular, and cluster physics to elementary processes in chemistry and biology.
He, Lanhai↗
Design and Performance Testing of Low-cost Multicomponent Rare Earth Disilicate Environmental Barrier Coatings
Presentation for the 2025 Materials Science & Technology Conference summarizing NETL work involving development and testing of environmental barrier coatings for protecting ceramic matrix composites in high efficiency gas turbines.
environmental barrier coatings↗
Exploring MITR III Alternative Reactivity Control Systems to Eliminate Axial Flux Skewing
This is a poster titled, "Exploring MITR-III Alternative Reactivity Control Systems to Eliminate Axial Flux Skewing." This project seeks to develop conceptual design and proposal for upgrading the MITR reactor in strategic partnership with INL.
42 - ENGINEERING↗
Development and Validation of Smart Building Technology Modules for Academic and Professional Education (Final Technical Report)
Smart building technologies can improve building energy efficiency and resilience, reduce carbon emissions, and provide load flexibility to the grid. However, in both college curricula and building professionals’ continuing education, there is a lack of systematic instruction on smart building technologies. Slipstream, partnering with Texas A&M University (TAMU), the Society of Building Science Educators (SBSE), and the National Institute of Building Sciences (NIBS), developed a semester-long smart building curriculum for college students and 16 training videos for building professionals and the general public. The education and training cover the drivers and benefits of smart building technologies, key building energy systems, the latest sensor technologies and IoT devices, and focus on topics related to smart building controls (i.e., energy management information systems, smart building control platforms, cybersecurity, grid-interactive-efficient buildings [GEBs], smart building control methods, and occupant-centric control). The smart building curriculum for college students was taught at TAMU in the Spring semester of 2024 as part of the validation process. Student feedback was collected and summarized in a validation report by TAMU. The curriculum material was also reviewed by SBSE faculty who are interested in teaching smart building technology-related courses. Suggestions on revisions and better adoption of the materials by other faculty across the architectural, engineering, and construction (AEC) domains were compiled in a distinct validation report by SBSE. The SBSE validation report was used to create structured subsets of the curriculum material for adoption at different levels in different sub-disciplines. These subsets are categorized and offered on the SBSE website (https://www.sbse.org/courses/Smart-Building-Technologies). The 16 training videos for building professionals and the general public were previewed by 17 industry experts, and feedback and suggested changes were incorporated into the final version of these videos. The videos are organized into a smart building technology training course and published on the Whole Building Design Guide website (https://www.wbdg.org/ce/doe/bto/sbtt), which is hosted by the National Institute of Building Sciences (NIBS). Project team members created marketing materials to promote the awareness of these free, publicly available education and training resources. Outreach and marketing activities included creating short promotional videos, building project webpages, making project announcements on social media, conducting an email campaign, and directly reaching out to faculties and building professionals. This report describes the project approach, provides outlines of the training materials, along with links to resources, and identifies lessons learned in creating the content. We also suggest ways to scale the instruction of smart building concepts to empower the workforce to accelerate the adoption of smart building technologies in the real world.
99 GENERAL AND MISCELLANEOUS↗
Design of the EIC hadron storage ring stripline injection kicker with a novel impedance tuning capability
The Electron-Ion Collider (EIC), to be built at Brookhaven National Laboratory, will be a high luminosity (~10 34 cm –2 s –1 ) nuclear science facility. To facilitate EIC experiments, the existing yellow ring of the Relativistic Heavy Ion Collider (RHIC) will be reconfigured to serve as the Hadron Storage Ring (HSR). Designing a stripline injection kicker for the HSR beams, with high magnetic rigidity (~ 82 Tm), poses some technical challenges due to the required large pulsed voltage with long flattop duration, very fast rise time, expected shorter bunch spacing, and potential heating due to higher peak current. In addition, minimizing impedance mismatch in the transition region between the feedthrough and the stripline electrode is challenging. This paper focuses on the mechanical design and optimization of the HSR injection kicker, highlighting a novel impedance tuning capability achieved through an innovative kicker aperture adjustment mechanism. We comprehensively cover the design, including impedance optimization (both beam coupling and characteristic), beam-induced heating, and thermal analysis, and investigation of the maximum electric field due to high voltage signal excitation to ensure safe and reliable operation.
43 PARTICLE ACCELERATORS↗
Data-Driven Modeling and Control of Systems with Plasma-Surface Interactions (Final Technical Report)
This final technical report summarizes the activities and accomplishments in the period from February 2023 thru January 2026. The objective of the proposed research is to investigate the physical mechanisms and processes underlying the formation of structures and patterns in systems with plasma-surface interactions. In the past decades, there have been extensive studies on the interaction of glow discharges, dielectric barrier discharges, and arc discharges with confining or intervening surfaces. The advancement of the understanding of these phenomena is not only of fundamental scientific interest and relevance to the knowledge of the plasma state, but also with profound implications in various technological applications. The research will integrate theoretical, computational, and experimental work within an innovative framework of data assimilation, i.e., optimally combining model predictions with measurements. The scientific merit of this research has three aspects. Firstly, it extends the studies of plasma-surface interactions to systems with insulator surfaces and multi-layer systems, while existing studies are predominantly on electrode surfaces. Secondly, it expects to develop a novel data-driven modeling approach based on data assimilation to enhance the predictive and control capabilities, which could make transformative contributions to basic plasma research. Thirdly, it will shed new light on outstanding problems related to formation of patterns interfacing plasmas. This project also aims to launch an education and outreach initiative at Texas A&M University-Kingsville, a non-R1, minority-serving institution in South Texas. The initiative is structured as a four-tier pyramid. Tier one will be a webinar series for culture and capacity building to inform broader audience in the region about the research fields of plasma science and engineering. Tier two will be the creation and offering of an upper-level undergraduate course on introductory plasma physics, which will help with the recruitment for the upper tiers. On tier three, we will engage and mentor senior design students to conduct work toward the research goal of this project. There will also be a certificate program on general plasma science for undergrad and graduate students, part of which will be lab training at Princeton University. Tier four will be the supervision and mentoring of Ph.D. students. Therefore, this project will systematically expand the talent pipeline, broaden participation from communities historically and geographically underrepresented in DOE SC research portfolio, significantly improve the research and education capacity at the PI’s institution, and contribute to developing a diverse workforce in plasma science and engineering.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Advanced Design and 3D Printing Strategies With Alginate‐Nanoclay Nanocomposites: From Microstructure to Bioprinting
Nanocomposites made from alginate and nanoclay are extensively applied for diverse biomedical applications. However, the lack of a clear understanding of the interactions between alginate and nanoclay makes it difficult to rationally design the nanocomposites for different material extrusion-based 3D bioprinting strategies. Here, a combined analytical model is proposed to accurately predict the interaction mechanisms between alginate and nanoclay through small-angle neutron scattering. These mechanisms are summarized into a phase diagram that can guide the design of alginate-nanoclay nanocomposites for different bioprinting applications. The rheological properties of various nanocomposites are measured to validate the proposed interaction mechanisms at the macroscale. Accordingly, three representative extrusion-based bioprinting strategies are linked with the nanocomposite design and applied to freeform fabricate complex structures. In conclusion, a roadmap is summarized to bridge the gap between biomaterial design and bioprinting processes, enabling the rapid and rational selection of biomaterial formula based on available 3D printing methods, and vice versa.
36 MATERIALS SCIENCE↗