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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing

Antibody therapeutics are one of the most important classes of drugs. Antibody structures have become an integral part of predicting the behavior of potential therapeutics, either directly or as the basis of modeling. Structures of Fab:antigen complexes have even greater value. While the crystallization and structure determination of Fabs is easy relative to many other protein classes, especially membrane proteins, broad screening and optimization of crystalline hits is still necessary. Through a comprehensive review of rabbit Fab crystal contacts and their incompatibility with human Fabs, we identified a small secondary structural element from the rabbit light chain constant domain potentially responsible for hindering the crystallization of human Fabs. Upon replacing the human kappa constant domain FG loop (HQGLSSP) with the two residue shorter rabbit loop (QGTTS), we dramatically improved the crystallization of human Fabs and Fab:antigen complexes. Our design, which we call “Crystal Kappa”, enables rapid crystallization of human fabs and fab complexes in a broad range of conditions, with less material in smaller screens or from dilute solutions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

White-Rabbit-Disciplined FPGA Readout for Fermilab Timing Events

Fermilab's accelerator timing links broadcast short event codes to thousands of devices at once, but the links themselves carry no absolute notion of time; that comes separately from a White Rabbit reference. This work builds the piece that ties the two together on a single board. On a Xilinx Kria KR260 (Zynq UltraScale+), the programmable logic decodes a real Fermilab TCLK link, stamps every event with an absolute White-Rabbit \{sec, ns\} UTC time, and reads the timestamped stream out over AXI4-Lite; a thin Linux process on the same die publishes each event into a Redis stream on the control network. To exercise the full chain on one board, the decoded events are re-encoded as gigabit ACLK, transmitted out an SFP+ optical port, looped back over a short fiber jumper, and decoded again on the same timeline, and are additionally mirrored as an ACLK-Lite Manchester waveform for benchtop probing. Across sustained, multi-day testing against real Fermilab TCLK, the pipeline has decoded, timestamped, and published hundreds of millions of events with practically zero loss, and folding the timestamped stream on the 60-second accelerator supercycle recovers the machine's periodic structure directly from the published data.

Rossel, Jacob [Fermilab; UC, Berkeley (main)] (ORC↗
DOE OSTI2026

A Single-Board Fermilab Timing Pipeline on the Xilinx KR260: Decode, Timestamp, Publish, Mirror

Full-width abstract \renewcommand{\maketitlehookd}{% \begin{abstract} \noindent Fermilab's accelerator timing links broadcast short event codes to thousands of devices at once, but the links themselves carry no absolute notion of time; that comes separately from a White Rabbit reference. This work builds the piece that ties the two together on a single board. On a Xilinx Kria KR260 (Zynq UltraScale+), the programmable logic decodes a real Fermilab TCLK link, stamps every event with an absolute White-Rabbit \{sec, ns\} UTC time, and reads the timestamped stream out over AXI4-Lite; a thin Linux process on the same die publishes each event into a Redis stream on the control network. To exercise the full chain on one board, the decoded events are re-encoded as gigabit ACLK, transmitted out an SFP+ optical port, looped back over a short fiber jumper, and decoded again on the same timeline, and are additionally mirrored as an ACLK-Lite Manchester waveform for benchtop probing. Across sustained, multi-day testing against real Fermilab TCLK, the pipeline has decoded, timestamped, and published hundreds of millions of events with practically zero loss, and folding the timestamped stream on the 60-second accelerator supercycle recovers the machine's periodic structure directly from the published data.

Rossel, Jacob [UC, Berkeley; Fermilab] (ORCID:0009↗
DOE OSTI2016

Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics

We report structural analysis of HIV protease variant PR S17 which was rationally selected by machine learning to represent wide classes of highly drug-resistant variants. Crystal structures were solved of PR S17 in the inhibitor-free form and in complex with antiviral inhibitor, darunavir. Despite its 17 mutations, PR S17 has only one mutation (V82S) in the inhibitor/substrate binding cavity, yet exhibits high resistance to all clinical inhibitors. PR S17 has none of the major mutations (I47V, I50V, I54ML, L76V and I84V) associated with darunavir resistance, but has 10,000-fold weaker binding affinity relative to the wild type PR. Comparable binding affinity of 8000-fold weaker than PR is seen for drug resistant mutant PR20, which bears 3 mutations associated with major resistance to darunavir (I47V, I54L and I84V). Inhibitor-free PR S17 shows an open flap conformation with a curled tip correlating with G48V flap mutation. NMR studies on inactive PR S17 D25N unambiguously confirm that the flaps adopt mainly an open conformation in solution very similar to that in the inhibitor-free crystal structure. In PR S17 , the hinge loop cluster of mutations, E35D, M36I and S37D, contributes to the altered flap dynamics by a mechanism similar to that of PR20. An additional K20R mutation anchors an altered conformation of the hinge loop. Flap mutations M46L and G48V in PR S17 /DRV complex alter the Phe53 conformation by steric hindrance between the side chains. Unlike the L10F mutation in PR20, L10I in PR S17 does not break the inter-subunit ion pair or diminish the dimer stability, consistent with a very low dimer dissociation constant comparable to that of wild type PR. Distal mutations A71V, L90M and I93L propagate alterations to the catalytic site of PR S17 . PRS17 exhibits a molecular mechanism whereby mutations act synergistically to alter the flap dynamics resulting in significantly weaker binding yet maintaining active site contacts with darunavir.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1972

An analysis of general chain systems

A general analysis of dynamic systems consisting of connected rigid bodies is presented. The number of bodies and their manner of connection is arbitrary so long as no closed loops are formed. The analysis represents a dynamic finite element method, which is computer-oriented and designed so that nonworking, interval constraint forces are automatically eliminated. The method is based upon Lagrange's form of d'Alembert's principle. Shifter matrix transformations are used with the geometrical aspects of the analysis. The method is illustrated with a space manipulator.

Passerello, C. E.↗
DOE OSTI2026

Role of Amorphous Chains in Nanoplastic Formation from Semicrystalline Polymers

Semicrystalline polymers, e.g., polyethylene terephthalate (PET), release micro- (100 nm to 1 mm) and nanoplastics (up to 100 nm) [MNPL] when they are degraded under quiescent conditions. However, the exact molecular mechanisms leading to material fragmentation into MNPL are unknown. Here, we monitor the evolution of chain molecular weight and the MNPL production kinetics during hydrolysis of PET pellets. We find that only ~0.6% of the amorphous phase ester bonds are hydrolyzed at the onset of MNPL release. Then, by combining a random scission model with measured amorphous spacings, we estimate that only ~15% of the stress transmitters in the amorphous phase, namely, bridges and entangled loops, have failed by this point. Thus, spontaneous fragmentation of the semicrystalline nanostructure occurs despite significant intercrystalline connectivity. We resolve this apparent contradiction by proposing that fragmentation can only occur when progressive tie-chain scission causes the material to undergo the ductile/brittle transition. Mechanistically, we speculate that the internal stresses responsible for material fragmentation are caused by processing (i.e., residual stresses) and/or sample densification induced by chemi-crystallization. We discuss additional factors that may affect our analysis and thus require further investigation, such as skin-core effects, preferential degradation of stress transmitters and/or recrystallization processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Impact of Li-Ion Battery Recycling on the Supply Chain

With the increasing demand of the lithium ion batteries (LIB), it is expected that supply of some critical metals used in Li-ion batteries such as cobalt and lithium will fall short in the near-term, or their prices could increase significantly in response to the high demand. Besides increasing mining and production activities, we believe that a closed-loop system with recycling at the end-of-life provides a pathway to lower environmental impacts and a source of high value materials that can be used in producing new batteries. This presentation reviews the current state of the LIB manufacturing supply chain, discuses evolution and supply chain issues for cathode and anode materials, addresses some issues associated with battery end-of-life, and sheds light on the importance of LIB recycling from the environmental and value chain perspectives. This presentation also discusses the expected benefits of recycling on the global LIB supply chain.

25 ENERGY STORAGE↗
DOE OSTI2021

Structural basis for differential recognition of phosphohistidine-containing peptides by 1-pHis and 3-pHis monoclonal antibodies

In 2015, monoclonal antibodies (mAbs) that selectively recognize the 1-pHis or 3-pHis isoforms of phosphohistidine were developed by immunizing rabbits with degenerate Ala/Gly peptides containing the nonhydrolyzable phosphohistidine (pHis) analog- phosphotriazolylalanine (pTza). Here, we report structures of five rabbit mAbs bound to cognate pTza peptides: SC1-1 and SC50-3 that recognize 1-pHis, and their 3-pHis–specific counterparts, SC39-4, SC44-8, and SC56-2. These cocrystal structures provide insights into the binding modes of the pTza phosphate group that are distinct for the 1- and 3-pHis mAbs with the selectivity arising from specific contacts with the phosphate group and triazolyl ring. The mode of phosphate recognition in the 3-pHis mAbs recapitulates the Walker A motif, as present in kinases. The complementarity-determining regions (CDRs) of four of the Fabs interact with the peptide backbone rather than peptide side chains, thus conferring sequence independence, whereas SC44-8 shows a proclivity for binding a GpHAGA motif mediated by a sterically complementary CDRL3 loop. Specific hydrogen bonding with the triazolyl ring precludes recognition of pTyr and other phosphoamino acids by these mAbs. Kinetic binding experiments reveal that the affinity of pHis mAbs for pHis and pTza peptides is submicromolar. Bound pHis mAbs also shield the pHis peptides from rapid dephosphorylation. The epitope–paratope interactions illustrate how these anti-pHis antibodies are useful for a wide range of research techniques and this structural information can be utilized to improve the specificity and affinity of these antibodies toward a variety of pHis substrates to understand the role of histidine phosphorylation in healthy and diseased states.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

FAST-PT: a novel algorithm to calculate convolution integrals in cosmological perturbation theory

We present a novel algorithm, FAST-PT, for performing convolution or mode-coupling integrals that appear in nonlinear cosmological perturbation theory. The algorithm uses several properties of gravitational structure formation—the locality of the dark matter equations and the scale invariance of the problem—as well as Fast Fourier Transforms to describe the input power spectrum as a superposition of power laws. This yields extremely fast performance, enabling mode-coupling integral computations fast enough to embed in Monte Carlo Markov Chain parameter estimation. We describe the algorithm and demonstrate its application to calculating nonlinear corrections to the matter power spectrum, including one-loop standard perturbation theory and the renormalization group approach. We also describe our public code (in Python) to implement this algorithm. The code, along with a user manual and example implementations, is available at https://github.com/JoeMcEwen/FAST-PT.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Craspase is a CRISPR RNA-guided, RNA-activated protease

The CRISPR-Cas type III-E RNA-targeting effector complex gRAMP/Cas7-11 is associated with a caspase-like protein (TPR-CHAT/Csx29) to form Craspase (CRISPR-guided caspase). Here, we use cryo–electron microscopy snapshots of Craspase to explain its target RNA cleavage and protease activation mechanisms. Target-guide pairing extending into the 5' region of the guide RNA displaces a gating loop in gRAMP, which triggers an extensive conformational relay that allosterically aligns the protease catalytic dyad and opens an amino acid side-chain–binding pocket. We further define Csx30 as the endogenous protein substrate that is site-specifically proteolyzed by RNA-activated Craspase. This protease activity is switched off by target RNA cleavage by gRAMP and is not activated by RNA targets containing a matching protospacer flanking sequence. We thus conclude that Craspase is a target RNA–activated protease with self-regulatory capacity.

Science & Technology - Other Topics↗
DOE OSTI2025

Evaluation of Vacuum Pumps for Low-Tritium Applications

As fusion and other applications that require tritium processing capabilities become more prominent worldwide, it begins to strain the supply of tritium compatible pumps. In order to help alleviate the supply chain bottleneck, alternatives need to be identified that can help reduce the required number of tritium compatible pumps to strictly the primary process loop where tritium concentrations are high. This research is aimed at identifying vacuum pumps that can be used in low tritium environments (e.g., glovebox stripper systems, adsorbent regeneration, flush gas/inert line evacuation, etc.)

Angelette, Lucas M. [Savannah River National Labor↗
DOE OSTI2023

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV- 2 main protease

Identification of potential therapeutic candidates can be expedited by integrating computational modeling with domain aware machine learning (ML) approaches followed by experimental validation. Generative deep learning models have been recently developed that can generate thousands of new candidates, but their physiochemical properties are typically not optimized. Using our deep learning models and a scaffold as a starting point, we generated tens of thousands of compounds for SARS-CoV-2 M pro that preserve the core scaffold. Here we utilized and implemented several computational tools such as structural alert and toxicity analysis, high throughput virtual screening, ML-based 3D quantitative structure–activity relationships, multi-parameter optimization, and graph neural networks on libraries of generated candidates to predict biological activity and binding affinity a priori. From these collective computational results, eight promising candidates were identified and tested experimentally using Native Mass Spectrometry (MS) and FRET-based functional assays. Two compounds, with quinazoline-2-thiol and acetylpiperidine core moiety showed IC 50 values in the low micromolar range: 2.95±0.0017 µM and 3.41±0.0015 µM, respectively. The molecular dynamics simulations further highlight that binding of these compounds results in allosteric modulations in the chain B and the interface domains of the M pro . The key fragments from these top hits can be used as input for closed loop lead optimization in the integrated pipeline.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Easy-Processable and Aging-Free All-Polymer Polysiloxane Composites

In this work, we report all-polymer polysiloxane composites that overcome the long-standing processing problems of silica-reinforced silicone rubbers. Polystyrene fillers are dispersed with styrene/dimethylsiloxane symmetric diblock and triblock copolymers that control the filler morphology, filler–matrix interactions, and filler–filler interactions. Surprisingly, the composites not only rival the traditional silica-reinforced polysiloxane in mechanical properties of cured materials but also have better processability and stability than the silica-filled compound before curing. Large amplitude oscillatory shear experiments demonstrate that the triblock copolymer addition strongly affects the rheological properties. We hypothesize that the bridges and entangled loops that were formed by the triblock copolymer can connect different PS domains to provide additional reinforcement. The aging effect that originates from PDMS chain adsorption on the filler particle surface is also avoided because of the thermodynamic repulsion between PS and PDMS phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Framework for assessment of magnetic equilibrium controller performance on the MAST upgrade spherical tokamak

Here, in this work we present the assessment framework for magnetic equilibrium controllers on MAST Upgrade spherical tokamak (MAST-U) spherical tokamak. Such controllers are essential for the MAST-U since exhaust physics and core-edge integration studies require advanced divertor plasma configurations. The developed framework is based on the TokSys suite of plasma control codes, which was adapted and upgraded for MAST-U. However, extra capabilities were added on top of TokSys to support the development of new control algorithms, deployment of controllers to the plasma control system (PCS) and evaluation of their performance. The controller assessment was realized via closed-loop integrated control simulations with the actual MAST-U PCS and different physics-based plasma models. Since all components of the assessment chain were experimentally validated, these simulations provide qualified controllers applicable for direct use in the experiment. This resulted in the successful experimental demonstration of advanced plasma shape control on MAST-U with minimal on-machine development time. A similar methodology would be beneficial to other tokamaks, both existing and future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

An all digital phase locked loop for synchronization of a sinusoidal signal embedded in white Gaussian noise

An all digital phase locked loop which tracks the phase of the incoming sinusoidal signal once per carrier cycle is proposed. The different elements and their functions and the phase lock operation are explained in detail. The nonlinear difference equations which govern the operation of the digital loop when the incoming signal is embedded in white Gaussian noise are derived, and a suitable model is specified. The performance of the digital loop is considered for the synchronization of a sinusoidal signal. For this, the noise term is suitably modelled which allows specification of the output probabilities for the two level quantizer in the loop at any given phase error. The loop filter considered increases the probability of proper phase correction. The phase error states in modulo two-pi forms a finite state Markov chain which enables the calculation of steady state probabilities, RMS phase error, transient response and mean time for cycle skipping.

Reddy, C. P.↗
DOE OSTI2026

Neutrino Dipole Moments and Radiative Signatures from Partial Compositeness

We investigate composite neutrino models where heavy neutrinos emerge as bound states from a near-conformal strongly coupled sector. Standard Model neutrinos mix with these composite singlets via an inverse seesaw mechanism, where the anomalous scaling dimensions of the composite-sector operators naturally suppress light neutrino masses to sub-eV scales. Matching the conformal dynamics onto low-energy theory yields enhanced electromagnetic transition dipole operators with couplings $d_{μN} \sim 10^{-6}$-$10^{-8}\,\mathrm{GeV}^{-1}$, parametrically larger than the loop-level predictions of minimal Dirac or Majorana models. We carry out a dedicated event-level simulation of the production-and-decay chain $νX \to \mathcal{U} X \to νγX$ and compute the resulting event rates at MiniBooNE and MINERvA within the model, accounting for the composite production cross section and decay kinematics in detail. We further present predictions for the photon energy, angular, and multiplicity distributions. For the benchmark scenarios accessible at these experiments the radiative signal is predominantly single-photon; the composite structure additionally permits fragmentation of the up-scattered state into multiple heavy neutrinos, each decaying as $N\toνγ$, with multi-photon final states emerging for lighter compositeness scales or higher beam energies as a qualitatively new probe of the composite dynamics.

Assi, Benoît [Cincinnati U.; Fermilab] (ORCID:0000↗
DOE OSTI2026

Voltage Service Limits Smart Contract Using Distributed Ledger Technology for Electrical Utility Grid with Customer-Owned Generator

Modern electrical grids face growing stability risks from customer-owned generators, especially at points of common couplings (PCCs). Disruptive behavior from power-electronic sources can cause protective relays to isolate problematic generators, making measurement integrity critical. This article presents a distributed ledger technology (DLT) approach that uses smart contracts to evaluate PCC voltage measurements and trigger backup breaker operations. The approach is framed as a verifiable, multi-organization attestation and audit layer, not as a real-time control security mechanism. In the proposed architecture, voltage measurements from a hardware protective relay are anchored on a DLT through the Cyber Grid Guard (CGG) system for attestation by both the grid utility and customer-owned generator. A Voltage Service Limits (VSLs) smart contract evaluates the on-chain measurements against allowable phase-voltage limits derived from the ANSI C84.1 standard. The framework is validated in a hardware-relay-in-the-loop test bed under sustained-undervoltage, sustained-overvoltage, and transient line-to-line fault scenarios. The results show that the VSL smart contract can process these measurements and issue backup breaker actions consistent with the defined service-limit criteria, demonstrating the DLT potential as a verifiable audit layer at the PCC that complements primary protection.

cyber security↗