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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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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

First-Principles Thermodynamic Assessments of Sr-Containing Secondary Phase Formation in La1-xSrxMnO3±δ Perovskites for Solid Oxide Cell Applications

Sr-secondary phase formation is a potentially significant degradation mode threatening solid-oxide cell (SOC) commercial viability. A first-principles thermodynamic study was performed for rhombohedral perovskite (La1-xSrx) MnO3±δ (LSM) to assess its stability against Sr secondary phase formation in SOC applications. In this work, the Sr secondary phase formation reaction free energies were determined by combining ab initio lattice dynamics calculations for the solid phases and an ab initio thermodynamics approach for the gas phases. Furthermore, this approach goes beyond previous thermodynamic modeling studies by integrating first-principles based point-defect equilibria into the analyses. The modeling results indicate an increased tendency to form SrO oxide from LSM upon decreasing the oxygen partial pressure. Additionally, enhancing factors to form the Sr-related secondary phase from the associated SrO activity in LSM are further quantified by considering the equilibrium of SrO reacting with contaminant gas species as a function of temperature and gas pressure.

Defect and phase stability↗
DOE OSTI2025

Machine learning guided selection of broad-spectrum epitope-specific functional antibodies for "Disease X"

Our project established and demonstrated a transfer learning framework that enables prediction of antibody–antigen interactions across related viruses. The approach focused on three major activities: 1. Conserved region and epitope identification – We compared viral protein structures and sequences to identify shared receptor-binding domains and neutralizing epitope regions across variants and related viruses. These conserved features formed the foundation for discovering broadly functional antibodies. 2. Machine learning model development – We built neural network–based models that integrate epitope features with antibody sequence information. Instead of relying solely on structural or physical properties, the models learned transferable patterns that describe antibody binding potential across different viral families. 3. Transfer learning and validation – Using SARS-CoV-2 and Ebola as source systems, we successfully transferred learned epitope features to predict antibody interactions for SARS CoV-1 and Marburg virus. Iterative cycles of dataset generation, retraining, and evaluation improved generalization and predictive power, ensuring the framework can adapt to new threats.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Probabilistic Deliverability Assessment of Distributed Energy Resources via Scenario-Based AC Optimal Power Flow

As electric grids decarbonize and distributed energy resources (DERs) become increasingly prevalent, interconnection assessments must evolve to reflect operational variability and control flexibility. This paper highlights key modeling limitations observed in practice and reviews approaches for modeling uncertainty. It then introduces a Probabilistic Deliverability Assessment (PDA) framework designed to complement and extend existing procedures. The framework integrates scenario-based AC optimal power flow (AC OPF), corrective dispatch, and optional multi-temporal constraints. Together, these form a structured methodology for quantifying DER utilization, deliverability, and reliability under uncertainty in load, generation, and topology. Outputs include interpretable metrics with confidence intervals that inform siting decisions and evaluate compliance with reliability thresholds across sampled operating conditions. A case study on Puerto Rico’s publicly available bulk power system model demonstrates the framework’s application using minimal input data, consistent with current interconnection practice. Across staged fossil generation retirements, the PDA identifies high-value DER sites and regions requiring additional reactive power support. Results are presented through mean dispatch signals, reliability metrics, and geospatial visualizations, demonstrating how the framework provides transparent, data-driven siting recommendations. The framework’s modular design supports incremental adoption within existing workflows, encouraging broader use of AC OPF in interconnection and planning contexts.

14 SOLAR ENERGY↗
DOE OSTI2022

Exploration of Defect Dynamics and Color Center Qubit Synthesis with Pulsed Ion Beams

Short-pulse ion beams have been developed in recent years and now enable applications in materials science. A tunable flux of selected ions delivered in pulses of a few nanoseconds can affect the balance of defect formation and dynamic annealing in materials. We report results from color center formation in silicon with pulses of 900 keV protons. G-centers in silicon are near-infrared photon emitters with emerging applications as single-photon sources and for spin-photon qubit integration. G-centers consist of a pair of substitutional carbon atoms and one silicon interstitial atom and are often formed by carbon ion implantation and thermal annealing. Here, we report on G-center formation with proton pulses in silicon samples that already contained carbon, without carbon ion implantation or thermal annealing. The number of G-centers formed per proton increased when we increased the pulse intensity from 6.9 × 10 9 to 7.9 × 10 10 protons/cm 2 /pulse, demonstrating a flux effect on G-center formation efficiency. We observe a G-center ensemble linewidth of 0.1 nm (full width half maximum), narrower than previously reported. Pulsed ion beams can extend the parameter range available for fundamental studies of radiation-induced defects and the formation of color centers for spin-photon qubit applications.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis is made possible by explicit forms for the gradients of a cost function in terms of the susceptibility of driven trajectories to changes in variational parameters. We consider probabilities of time-integrated dynamical observables as characterized by their large deviation functions and find that in many cases, the variational estimate is quantitatively accurate. Additionally, we provide expressions to exactly correct the variational estimate that can be evaluated directly. We benchmark this algorithm against the numerically exact solution of a model of a driven particle in a periodic potential, where the control force can be represented with a complete basis. Additionally, we then demonstrate the utility of the algorithm in a model of repulsive particles on a line, which undergo a dynamical phase transition, resulting in singular changes to the form of the optimal control force. In both systems, we find fast convergence and are able to evaluate large deviation functions with significant increases in statistical efficiency over alternative Monte Carlo approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The hTERT core promoter forms three parallel G-quadruplexes

The structure of the 68 nt sequence with G-quadruplex forming potential within the hTERT promoter is disputed. One model features a structure with three stacked parallel G-quadruplex units, while another features an unusual duplex hairpin structure adjoined to two stacked parallel and antiparallel quadruplexes. We report here the results of an integrated structural biology study designed to distinguish between these possibilities. As part of our study, we designed a sequence with an optimized hairpin structure and show that its biophysical and biochemical properties are inconsistent with the structure formed by the hTERT wild-type sequence. By using circular dichroism, thermal denaturation, nuclear magnetic resonance spectroscopy, analytical ultracentrifugation, small-angle X-ray scattering, molecular dynamics simulations and a DNase I cleavage assay we found that the wild type hTERT core promoter folds into a stacked, three-parallel G-quadruplex structure. The hairpin structure is inconsistent with all of our experimental data obtained with the wild-type sequence. All-atom models for both structures were constructed using molecular dynamics simulations. These models accurately predicted the experimental hydrodynamic properties measured for each structure. We found with certainty that the wild-type hTERT promoter sequence does not form a hairpin structure in solution, but rather folds into a compact stacked three-G-quadruplex conformation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

$T\overline{T}$ deformations and the width of fundamental particles

We provide a simple geometric meaning for deformations of so-called $T\overline{T}$ type in relativistic and non-relativistic systems. Deformations by the cross products of energy and momentum currents in integrable quantum field theories are known to modify the thermodynamic Bethe ansatz equations by a “CDD factor”. In turn, CDD factors may be interpreted as additional, fixed shifts incurred in scattering processes: a finite width added to the fundamental particles (or, if negative, to the free space between them). We suggest that this physical effect is a universal way of understanding $T\overline{T}$ deformations, both in classical and quantum systems. We first show this in non-relativistic systems, with particle conservation and translation invariance, using the deformation formed out of the densities and currents of particles and momentum. This holds at the level of the equations of motion, and for any interaction potential, integrable or not. We then argue, and show by similar techniques in free relativistic particle systems, that $T\overline{T}$ deformations of relativistic systems produce the equivalent phenomenon, accounting for length contractions. We also show that, in both the relativistic and non-relativistic cases, the width of particles is equivalent to a state-dependent change of metric, where the distance function discounts the particles’ widths, or counts the additional free space. This generalises and explains the known field-dependent coordinate change describing $T\overline{T}$ deformations. The results connect such deformations with generalised hydrodynamics, where the relations between scattering shifts, widths of particles and state-dependent changes of metric have been established.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Development of a dynamical model and energy analysis for wheel loader

The objective of this paper is to develop a fully integrated model for the wheel loader, including the subsystem dynamics of the engine, drivetrain, working circuit, steering circuit, and vehicle. It leads to a high-order strongly nonlinear system, and all state variables are coupled together to form a Multi-Input and Multi-Output (MIMO) system. A control architecture is proposed to decouple the MIMO system into several Single-Input and Single-Output (SISO) systems. Here, a tracking problem has been formulated to validate this fully integrated model with the field test data. The accuracy of the model is verified by the 2.3% difference between the measured and simulated fuel consumption. Meanwhile, an energy distribution analysis is conducted to reveal the energy consumption and energy loss of each portion of the wheel loader. Such a model can be used to plan the working pattern, guide the driving habits of human operators, or refine the underlying architecture, leading to the ultimate goal of reducing total fuel consumption and improving productivity.

42 ENGINEERING↗
DOE OSTI2023

Development of Analysis Methods that Integrate Numeric and Textual Equipment Reliability Data

Within the Light Water Reactor Sustainability (LWRS) program, the Risk-Informed Systems Analysis (RISA) Pathway is performing collaborative research on the development and deployment of technologies designed to assist operating nuclear power plants (NPPs) to reduce operating costs improve plant reliability and availability. One of the RISA research areas is focusing on the development of methods and tools designed to optimize plant operations (e.g., maintenance/replacement schedules, optimal maintenance postures for plant structures, systems, and components [SSCs]) in a manner that is more cost effective than current approaches and makes better use of available SSC health data. The Risk-Informed Asset Management (RIAM) project targets this research area by creating a direct bridge between component equipment reliability (ER) data and system engineer decision making regarding maintenance activity scheduling and component aging management. In this respect, one challenge that NPP system engineers are facing is that the amount of ER data being continuously generated is not only extremely large in size, but it comes in different forms: textual (e.g., condition or maintenance reports) and numeric (e.g., generated by monitoring systems). All these data elements provide them with valuable insights and information regarding: 1) the discovery of anomalous behaviors or degradation trends, 2) the identification of the possible causes behind such behaviors/trends, and 3) the prediction of their direct consequences. However, several challenges have proved to be roadblocks to this process. While some of these challenges are technical in nature (i.e., data are often distributed over several physical servers/databases), others are conceptual in nature: data elements come in different formats (e.g., numeric or textual), and measured values have different scales (e.g., vibration spectra and oil temperature). The activities performed by the RIAM project during FY23 directly tackles the need to simultaneously integrate the analysis of ER data in all its forms, numeric and textual. Note that such task has never been performed before due to the complexity of the systems under consideration but, most importantly, because of the technical challenges behind the harmonization of ER data formats and the lack of adequate computational methods to analyze them. Our approach borrows ideas and concepts from the medical field where integration of several data sources is vital to assist medical practitioners to perform correct diagnosis and indicate optimal treatments. In our view a NPP asset is equivalent to a patient in a medical context. The main difference is the complexity of a human body is a magnitude more complex when compared to typical assets commonly present in NPPs (e.g., centrifugal pumps, or motor operated valves). This simplifies our first requirement when analyzing heterogenous ER data formats: to put data into “context”. Context is here intended as the additional piece of information that is needed by ER data analysis tools to understand what these data elements are referring to, i.e., which king of knowledge they are generating. In our context, this knowledge can be translated into models that capture the form and functional architecture of assets/systems, their dependencies, and how they interact. These models actually emulate the knowledge that that NPP system engineers possess about assets and systems; this is their key of success when analyzing ER data, their challenge is ability to handle large amount of data. Here, we employ model-based system engineering (MBSE) models of systems and assets to represent and capture their architecture and functional, i.e. cause-effect, relations. Then, ER data elements are processed by identifying first of all which elements of the developed MBSE elements they are referring to. For numeric ER data this task is fairly easy since it is possible to precisely pinpoint what MBSE elements the corresponding sensor are observing (e.g., bearing temperature of a centrifugal pump). Task is much harder for textual data since the information contained in issue or maintenance reports needs to “be understood” by a computational tool. Here we called this process as “knowledge extraction”. Once again, we borrow the experience in the medical field where methods to extract knowledge from textual data have been developed in the past decade. The missing element for us is the availability of a complete dictionary of NPP related concepts (in addition to the MBSE models presented earlier) that can put “text into context”. In FY23, such dictionary has been developed along with all the computational elements required for knowledge extraction. Lastly, once numeric and textual ER data elements have been processed and “understood”, then the last step is the discovery of possible cause-effect relations among them. This is performed by observing if a logical connection through the MBSE models exists, and if the

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Integrable higher-spin deformations of sigma models from auxiliary fields

We construct a new infinite family of integrable deformations of the principal chiral model (PCM) parametrized by an interaction function of several variables, which extends the formalism of [C. Ferko and L. Smith, An infinite family of integrable sigma models using auxiliary fields, .] and includes deformations of the PCM by functions of both the stress tensor and higher-spin conserved currents. We show in detail that every model in this class admits a Lax representation for its equations of motion, and that the Poisson bracket of the Lax connection takes the Maillet form, establishing the existence of an infinite set of Poisson-commuting conserved charges. We argue that the non-Abelian T-dual of any model in this family is classically integrable, and that T-duality “commutes” with a general deformation in this class, in a sense which we make precise. Finally, we demonstrate that these higher-spin auxiliary field deformations can be extended to accommodate the addition of a Wess-Zumino term, and we exhibit the Lax connection in this case. Published by the American Physical Society 2025

Bielli, Daniele (ORCID:0009000640034768)↗
DOE OSTI2021

The R-matrix bootstrap for the 2d O( N ) bosonic model with a boundary

The S-matrix bootstrap is extended to a 1+1d theory with O(N) symmetry and a boundary in what we call the R-matrix bootstrap since the quantity of interest is the reflection matrix (R-matrix). Given a bulk S-matrix, the space of allowed R-matrices is an infinite dimensional convex space from which we plot a two dimensional section given by a convex domain on a 2d plane. In certain cases, at the boundary of the domain, we find vertices corresponding to integrable R-matrices with no free parameters. In other cases, when there is a one-parameter family of integrable R-matrices, the whole boundary represents integrable theories. We also consider R-matrices which are analytic in an extended region beyond the physical cuts, thus forbidding poles (resonances) in that region. In certain models, this drastically reduces the allowed space of R-matrices leading to new vertices that again correspond to integrable theories. We also work out the dual problem, in particular in the case of extended analyticity, the dual function has cuts on the physical line whenever unitarity is saturated. For the periodic Yang-Baxter solution that has zero transmission, we computed the R-matrix initially using the bootstrap and then derived its previously unknown analytic form.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Advanced grid-forming (GFM) inverter controls, modeling and system impact study for inverter dominated grids

Our main goals in this project are to understand: 1) the stability of the power system with very high penetration of PV or other inverter-based resources (IBR), 2) the interactions among IBRs and traditional generators, and 3) the impact of the GFM inverters on bulk power system. To achieve these goals, we took a holistic research and development approach. First, an impedance-based large system modeling and stability analysis tool was developed to aid the large IBR system small-signal stability analysis. Second, consensus-based control and transient overload ride through were developed to control and coordinate multiple GFM inverters in a large system to maintain transient stability during big grid events. Third, high fidelity electromagnetic transient (EMT) IBR models were developed and integrated into a large reduced WECC model to study the system impact from IBRs. Lastly, extensive validation tests of the GFM control which was developed in this project and implemented in two 1MW commercial solar inverters were performed using different validation platforms, e.g., control hardware-in-the-loop (CHIL) platform, power hardware- in-the-loop (PHIL) platform, and a real PV plant.

14 SOLAR ENERGY↗
DOE OSTI2024

On-PIC Light Source Integration & Micro-dispensing of Solder Paste for Flip Chip Application

To reach the next level benefits of photonic integrated circuits (PICs), the Integrated Photonic Systems Roadmap-International describes the necessity of either heterogeneous or hybrid integration of light sources [1]. A new approach for hybrid integration is Photonic Wire Bonding where 3D nanolithography is used to pattern a polymer waveguide that connects light sources to PIC waveguides. The waveguides resemble electrical wire bonds and essentially do the same as their electrical counterpart for packaging photonic chips together. In order to reap the full benefits of a photonic wire bonds, the light source must be carefully packaged. In this work I seek to expand RIT’s photonic packaging capability by establishing a packaging process to integrate light sources, specifically an Indium Phosphide distributed feedback lasers and a reflective semiconductor optical amplifiers, directly onto a photonic integrated circuits. Another necessary requirement for PIC packaging is densely integrated electrical connectivity. In this thesis I developed a fine pitch flip chip interconnect technique demonstrated using gold stud bumps in conjunction with micro-dispensed solder paste. This work opens the door to high density photonic flip chip applications. The micro-dispensed solder paste dots having diameters 50-125 µm are currently being tested at a pitch of 150 µm . The gold stud bumps are formed with 1mil gold wire creating bumps with a diameter of 40-60 µm depending on specific parameter values. These capabilities will allow RIT to assemble and test novel photonic integrated devices, cutting down on the time and cost associated with third party assembly and tests facilities. Thereby keeping RIT at the forefront of photonic research.

Wongk, Nicole↗
DOE OSTI2026

Millimeter-wave dielectric tunability driven by topological polar structure switching in PbTiO 3 /SrTiO 3 superlattices

Dielectric tunability induced by an external electric field in materials underpins radio frequency signal modulation devices such as phase shifters, which are critical components in wireless communication and sensing systems. However, the tunability and integrability of current devices have yet to be enhanced for emerging applications, particularly at millimeter-wave frequencies. Here, we demonstrate that topological polar structures formed in PbTiO 3 /SrTiO 3 superlattices exhibit large tunable in-plane dielectric properties, as determined by their multiscale structural configurations and polarization switching behaviors. Under a moderate field of 30 kV cm −1 , the dipole wave structure maintains a tunability exceeding 15% at 70 GHz and above 8% over the measured range up to 110 GHz, contrasting with the weakly tunable flux closure structure. Based on in situ structural characterizations and molecular dynamics simulations, we delineate the polarization switching processes and elucidate the mechanisms underlying the observed tunable millimeter-wave dielectric responses. Our results provide new insights into the high-frequency dielectric properties of topological polar phases, potentially broadening the versatility of these materials in next-generation integrated electronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Inverter Intensive Hybrid Power Plant Modeling with Small-Signal Stability Augmentation through Flexible Operation Mode Transition

Hybrid power plants (HPPs) prompt the penetration of inverter-based renewable energy sources (RES) in transmission systems; however, given their low-inertia nature, HPPs are dominated by power electronic inverters, so there are inevitable challenges in system stability when increasing numbers of HPPs are integrated into the modern power grids. To boost the penetration level of HPPs without jeopardizing system stability, it is desirable to equip them with operational characteristics (i.e., grid-forming capabilities) that are comparable to those of conventional power plants dominated by synchronous generators (SGs). In this paper, a holistic model of inverter intensive HPP is derived and a bi-level hierarchical control is developed to allow HPPs to flexibly switch among the designed operation modes (i.e., P-Q, P-V, and isochronous modes). Compared to SGs, which have limited controllability, the operation mode of each HPP could vary as requested. Such flexible mode transitions could be integrated into the secondary plant-level control and be leveraged as an additional control degree to further augment system stability. Further, the system small-signal stability margin is quantified with varying HPP operation modes. More importantly, modal analysis is thereby conducted to quantify the impacts of mode transition on the system oscillatory modes. The effectiveness of the proposed HPP bi-level hierarchical control is verified using extensive case studies based on the simplified real-world island power grid, and the results validate that the system small-signal stability margin can be enhanced with the additional degree of control flexibility enabled by HPP operation mode transition. The real-time hardware-in-the-loop (HIL) results are also provided to verify the proposed method.

grid-forming control↗
DOE OSTI2022

Cross sections and calculated yields of some radionuclides of yttrium, strontium and rubidium formed in proton-induced reactions on enriched strontium-86: possibility of production of 85g Sr, 83 Rb and 82m Rb in no-carrier-added form

Here, cross sections of the 86 Sr(p,3n) 84m Y, 86 Sr(p,αn) 82m Rb, and 86 Sr(p,x) 85g Sr reactions were measured from their respective thresholds up to 16.2 MeV and from 23.0 to 44.1 MeV at FZJ, and from 14.3 to 24.5 MeV at LBNL, using 96.4% enriched 86 SrCO 3 as target material. Thin targets prepared by sedimentation were irradiated with protons in a stacked-form, and the induced radioactivity was measured by high-resolution γ-ray spectrometry. Nuclear model calculations based on the code TALYS reproduced our experimental cross section data well. From the excitation functions, the integral yields of the above three radionuclides were calculated. The yield of 85g Sr via the natSr(n,γ) process was also measured using the TRIGA Mark-II reactor at AERE, Savar. A comparison of the reactor and cyclotron production of carrier-added 85g Sr is given. The production possibilities of the three investigated radionuclides in no-carrier-added forms at a 30 MeV cyclotron via new routes are discussed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Hybrid Nanocrystals of Small Molecules and Chemically Disordered Polymers

Organic crystals formed by small molecules can be highly functional but are often brittle or insoluble structures with limited possibilities for use or processing from a liquid phase. A possible solution is the nanoscale integration of polymers into organic crystals without sacrificing long-range order and therefore function. This enables the organic crystals to benefit from the advantageous mechanical and chemical properties of the polymeric component. We report here on a strategy in which small molecules co-crystallize with side chains of chemically disordered polymers to create hybrid nanostructures containing a highly ordered lattice. Synchrotron X-ray scattering, absorption spectroscopy, and coarse-grained molecular dynamics simulations reveal that the polymer backbones form an “exo-crystalline” layer of disordered chains that wrap around the nanostructures becoming a handle for interesting properties. The morphology of this “hybrid bonding polymer” nanostructure is dictated by the competition between the polymers’ entropy and the enthalpy of the lattice allowing for control over the aspect ratio of the nanocrystal by changing the degree of polymer integration. Further, we observed that nanostructures with an exo-crystalline layer of polymer exhibit enhanced fracture strength, self-healing capacity, and dispersion in water, which benefits their use as light-harvesting assemblies in photocatalysis. Guided by computation, future work could also explore these hybrid nanostructures as building blocks for functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The Value of Watching How Materials Grow: A Multimodal Case Study on Halide Perovskites

Material synthesis is one of the most important aspects in humankinds’ endeavor to discover and create new materials for energy applications. One strategy to tailor materials with desired functions in a rational way is by knowing how functions relate to structure, synthetic variables, arrangement of atoms and molecules, and how functions evolve during synthesis. In order to accelerate materials synthesis, discovery, and optimization by 10 times it is the right time now to integrate computational tools, synthesis, and characterization. One particular barrier to realizing this concept is the understanding of when and how phases form in real time during synthesis, which is challenging to asses by existing theoretical frameworks. In addition, transient or metastable phases with positive free energy above the lowest-free energy ground state can be revealed by such real time (in situ) measurements. Metastable materials are ubiquitous in condensed matter and can show superior properties compared to their equilibrium form. This work discusses the value of emerging multimodal in situ characterizations exemplified on hybrid halide perovskites. Finally, the ways in which the implementation of in situ measurements can advance the materials science synthesis field as well as their role to enable close-loop feedback control and autonomous synthesis are discussed.

36 MATERIALS SCIENCE↗