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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors

Human p97 ATPase is crucial in various cellular processes, making it a target for inhibitors to treat cancers, neurological, and infectious diseases. Triazole allosteric p97 inhibitors have been demonstrated to match the efficacy of CB-5083, an ATP-competitive inhibitor, in cellular models. However, the mechanism is not well understood. This study systematically investigates the structures of new triazole inhibitors bound to both wild-type and disease mutant forms of p97 and measures their effects on function. These inhibitors bind at the interface of the D1 and D2 domains of each p97 subunit, shifting surrounding helices and altering the loop structures near the C-terminal α2 G helix to modulate domain-domain communications. A key structural moiety of the inhibitor affects the rotameric conformations of interacting side chains, indirectly modulating the N-terminal domain conformation in p97 R155H mutant. The differential effects of inhibitor binding to wild-type and mutant p97 provide insights into drug design with enhanced specificity, particularly for oncology applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2

Cows produce antibodies with a disulfide-bonded antigen-binding domain embedded within ultralong heavy chain third complementarity determining regions. This “knob” domain is analogous to natural cysteine-rich peptides such as knottins in that it is small and stable but can accommodate diverse loops and disulfide bonding patterns. We immunized cattle with SARS-CoV-2 spike and found ultralong CDR H3 antibodies that could neutralize several viral variants at picomolar IC 50 potencies in vitro and could protect from disease in vivo. The independent CDR H3 peptide knobs were expressed and maintained the properties of the parent antibodies. The knob interaction with SARS-CoV-2 spike was revealed by electron microscopy, X-ray crystallography, NMR spectroscopy, and mass spectrometry and established ultralong CDR H3-derived knobs as the smallest known recombinant independent antigen-binding fragment. Unlike other vertebrate antibody fragments, these knobs are not reliant on the immunoglobulin domain and have potential as a new class of therapeutics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Facile fabrication of highly ordered poly(vinylidene fluoride-trifluoroethylene) nanodot arrays for organic ferroelectric memory

Nano-patterned ferroelectric materials have attracted significant attention as the presence of two or more thermodynamically equivalent switchable polarization states can be employed in many applications such as non-volatile memory. In this work, a simple and effective approach for fabrication of highly ordered poly(vinylidene fluoride–trifluoroethylene) P(VDF-TrFE) nanodot arrays is demonstrated. By using a soft polydimethylsiloxane mold, we successfully transferred the 2D array pattern from the initial monolayer of colloidal polystyrene nanospheres to the imprinted P(VDF-TrFE) films via nanoimprinting. The existence of a preferred orientation of the copolymer chain after nanoimprinting was confirmed by Fourier transform infrared spectra. Local polarization switching behavior was measured by piezoresponse force microscopy, and each nanodot showed well-formed hysteresis curve and butterfly loop with a coercive field of ∼62.5 MV/m. To illustrate the potential application of these ordered P(VDF-TrFE) nanodot arrays, the writing and reading process as non-volatile memory was demonstrated at a relatively low voltage. As such, our results offer a facile and promising route to produce arrays of ferroelectric polymer nanodots with improved piezoelectric functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhanced dielectric insulation of biaxially oriented high temperature polyester films for capacitive energy storage

Biaxially oriented polypropylene (BOPP) films are widely used in dielectric capacitors due to their ultralow loss, high breakdown strength, and long lifetime. However, their poor temperature tolerance limits applications in emerging high-temperature environments such as wide-band-gap power electronics in electric vehicles. Here, we report significantly enhanced dielectric insulation properties of biaxially oriented poly(ethylene 2,6-naphthalate) (BOPEN) films compared to biaxially oriented poly(ethylene terephthalate) (BOPET) films, despite their similar semicrystalline morphologies. BOPEN exhibits higher DC and AC breakdown strengths and markedly extended lifetimes at elevated temperatures. For instance, at 120 °C, the DC Weibull lifetime of BOPEN exceeded that of BOPET by over two orders of magnitude and even surpassed that of BOPP. Through comprehensive analyses—leakage current, electric displacement-electric field loops, and thermally stimulated depolarization current—we attribute this superior performance to suppressed homocharge injection and conduction losses, enabled by the rigid naphthalene-based backbone in BOPEN that reduces dipole mobility and chain polarity. These findings underscore the potential of BOPEN as a next-generation polymer dielectric for high-temperature capacitor applications.

25 ENERGY STORAGE↗
DOE OSTI2026

Noncanonical folding of peptoid oligomers: Formation of a closed conformation in nonpolar solvent

Peptoids provide a versatile platform for foldamer design, yet their conformational behavior in low-dielectric media remains poorly understood. The structural characteristics of N-1-phenylethylglycine (Nspe) homo-oligomers were inves-tigated in chloroform, a solvent that mimics the interior of lipid bilayers, using nuclear magnetic resonance (NMR) spec-troscopy and molecular dynamics (MD) simulations. Nspe7 populated two distinct compact conformations, while Nspe10 adopted a single homogeneous conformation related to the previously reported Nspe9 threaded-loop structure. Integrated experimental and computational analysis reveals that these structures are stabilized by cooperative end-to-end intramo-lecular hydrogen bonding, cis-trans backbone isomerism, and hydrophobic side-chain shielding. The resulting structures minimize exposed polar surface area, demonstrating a closed conformation in the low-dielectric environment. These find-ings establish specific chain-length requirements for achieving well-defined closed conformations. This work provides insights into peptoid folding in nonpolar media, enabling rational design strategies for solvent-directed conformational switching systems.

Oh, Jinyoung↗
DOE OSTI2023

Surface enrichment dictates block copolymer orientation

Orientation of block copolymer (BCP) morphology in thin films is critical to applications as nanostructured coatings. Despite being well-studied, the ability to control BCP orientation across all possible block constituents remains challenging. Here, in this study, we deploy coarse-grained molecular dynamics simulations to study diblock copolymer ordering in thin films, focusing on chain makeup, substrate surface energy, and surface tension disparity between the two constituent blocks. We explore the multi-dimensional parameter space of ordering using a machine-learning approach, where an autonomous loop using a Gaussian process (GP) control algorithm iteratively selects high-value simulations to compute. The GP kernel was engineered to capture known symmetries. The trained GP model serves as both a complete map of system response, and a robust means of extracting material knowledge. We demonstrate that the vertical orientation of BCP phases depends on several counter-balancing energetic contributions, including entropic and enthalpic material enrichment at interfaces, distortion of morphological objects through the film depth, and of course interfacial energies. BCP lamellae are found more resistant to these effects, and thus more robustly form vertical orientations across a broad range of conditions; while BCP cylinders are found to be highly sensitive to surface tension disparity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

A Small Covalent Allosteric Inhibitor of Human Cytomegalovirus DNA Polymerase Subunit Interactions

Human cytomegalovirus DNA polymerase comprises a catalytic subunit, UL54, and an accessory subunit, UL44, the interaction of which may serve as a target for the development of new antiviral drugs. Using a high-throughput screen, we identified a small molecule, (5-((dimethylamino)methylene-3-(methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one), that selectively inhibits the interaction of UL44 with a UL54-derived peptide in a time-dependent manner, full-length UL54, and UL44-dependent long-chain DNA synthesis. A crystal structure of the compound bound to UL44 revealed a covalent reaction with lysine residue 60 and additional noncovalent interactions that cause steric conflicts that would prevent the UL44 connector loop from interacting with UL54. Analyses of the reaction of the compound with model substrates supported a resonance-stabilized conjugation mechanism, and substitution of the lysine reduced the ability of the compound to inhibit UL44-UL54 peptide interactions. Furthermore, this novel covalent inhibitor of polymerase subunit interactions may serve as a starting point for new, needed drugs to treat human cytomegalovirus infections.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Achieving High Permittivity Paraelectric Behavior in Mesogen-Free Sulfonylated Chiral Polyethers with Smectic C Liquid Crystalline Self-Assembly

Ferroelectric liquid crystalline polymers (LCPs) with a high spontaneous polarization (P s ) are of great interest for the fabrication of advanced electronic devices. However, conventional ferroelectric LCPs typically exhibit low spontaneous polarization, only around 1 mC/m 2 . To increase the orientational polarization for ferroelectric LCPs, in this work, we designed mesogen-free comb-shaped LCPs based on isotactic polyepichlorohydrin, which contained highly dipolar sulfonyl groups (dipole moment of 4.5 Debye) in the side chains. The goal was to increase dipole density and induce ferroelectric switching. In this new series of mesogen-free LCPs, the sulfonyl groups were first moved away from the main chain to mitigate strong dipole–dipole interactions. Second, methyl-branched alkyl side chains were implemented to decrease the crystallizability and induce the Smectic C (SmC) self-assembly. Intriguingly, these SmC samples, for the first time, exhibited typical paraelectric behavior (i.e., slim S-shaped single hysteresis loops) with a high dielectric constant in the range of 20–30. Finally, learning from the knowledge obtained from this study, we will be able to design new mesogen-free LCPs with tailor-made dipole–dipole interactions and realize ferroelectricity.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Learning an Eddy Viscosity Model Using Shrinkage and Bayesian Calibration: A Jet-in-Crossflow Case Study

In this paper, we demonstrate a statistical procedure for learning a high-order eddy viscosity model (EVM) from experimental data and using it to improve the predictive skill of a Reynolds-averaged Navier–Stokes (RANS) simulator. The method is tested in a three-dimensional (3D), transonic jet-in-crossflow (JIC) configuration. The process starts with a cubic eddy viscosity model (CEVM) developed for incompressible flows. It is fitted to limited experimental JIC data using shrinkage regression. The shrinkage process removes all the terms from the model, except an intercept, a linear term, and a quadratic one involving the square of the vorticity. The shrunk eddy viscosity model is implemented in an RANS simulator and calibrated, using vorticity measurements, to infer three parameters. The calibration is Bayesian and is solved using a Markov chain Monte Carlo (MCMC) method. A 3D probability density distribution for the inferred parameters is constructed, thus quantifying the uncertainty in the estimate. The phenomenal cost of using a 3D flow simulator inside an MCMC loop is mitigated by using surrogate models (“curve-fits”). A support vector machine classifier (SVMC) is used to impose our prior belief regarding parameter values, specifically to exclude nonphysical parameter combinations. The calibrated model is compared, in terms of its predictive skill, to simulations using uncalibrated linear and CEVMs. Finally, we find that the calibrated model, with one quadratic term, is more accurate than the uncalibrated simulator. The model is also checked at a flow condition at which the model was not calibrated.

42 ENGINEERING↗
DOE OSTI2023

A Germline-Targeting Chimpanzee SIV Envelope Glycoprotein Elicits a New Class of V2-Apex Directed Cross-Neutralizing Antibodies

HIV-1 and its SIV precursors share a broadly neutralizing antibody (bNAb) epitope in variable loop 2 (V2) at the envelope glycoprotein (Env) trimer apex. Here, we tested the immunogenicity of germ line-targeting versions of a chimpanzee SIV (SIVcpz) Env in human V2-apex bNAb heavy-chain precursor-expressing knock-in mice and as chimeric simian-chimpanzee immunodeficiency viruses (SCIVs) in rhesus macaques (RMs). Trimer immunization of knock-in mice induced V2-directed NAbs, indicating activation of V2-apex bNAb precursor-expressing mouse B cells. SCIV infection of RMs elicited high-titer viremia, potent autologous tier 2 neutralizing antibodies, and rapid sequence escape in the canonical V2-apex epitope. Six of seven animals also developed low-titer heterologous plasma breadth that mapped to the V2-apex. Antibody cloning from two of these animals identified multiple expanded lineages with long heavy chain third complementarity determining regions that cross-neutralized as many as 7 of 19 primary HIV-1 strains, but with low potency. Negative stain electron microscopy (NSEM) of members of the two most cross-reactive lineages confirmed V2 targeting but identified an angle of approach distinct from prototypical V2-apex bNAbs, with antibody binding either requiring or inducing an occluded-open trimer. Probing with conformation-sensitive, nonneutralizing antibodies revealed that SCIV-expressed, but not wild-type SIVcpz Envs, as well as a subset of primary HIV-1 Envs, preferentially adopted a more open trimeric state. These results reveal the existence of a cryptic V2 epitope that is exposed in occluded-open SIVcpz and HIV-1 Env trimers and elicits cross-neutralizing responses of limited breadth and potency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Fast Learning for Immersive Engagement in Energy Simulations

The fast computation which is critical for immersive engagement with and learning from energy simulations would be furthered by developing a general method for creating rapidly computed simplified versions of NREL's computation-intensive energy simulations. Created using machine learning techniques, these 'reduced form' simulations can provide statistically sound estimates of the results of the full simulations at a fraction of the computational cost with response times - typically less than one minute of wall-clock time - suitable for real-time human-in-the-loop design and analysis. Additionally, uncertainty quantification techniques can document the accuracy of the approximate models and their domain of validity. Approximation methods are applicable to a wide range of computational models, including supply-chain models, electric power grid simulations, and building models. These reduced-form representations cannot replace or re-implement existing simulations, but instead supplement them by enabling rapid scenario design and quality assurance for large sets of simulations. We present an overview of the framework and methods we have implemented for developing these reduced-form representations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Circular Bioeconomy Concepts—A Perspective

Circular economy concepts—including a circular bioeconomy—aim to transition the current, essentially linear, economic system to a more sustainable one. However, organizations and researchers currently define the circular economy concept differently, resulting in inconsistencies and difficulty in effectively implementing the framework. In this paper, we provide our perspective on the conceptual definitions of the circular economy, bioeconomy, and circular bioeconomy, outlining potential overlaps and differences and proposing a harmonized interpretation that stresses the importance of the carbon cycle. We conclude that the key goal of a circular economy is to slow, narrow, and close material resource loops, built on the foundation of renewable energy and non-toxic materials. Further, a sustainable bioeconomy goes beyond simply switching fossil resources with renewable, biological resources. It requires low-carbon energy inputs, sustainable supply chains, and promising disruptive conversion technologies for the sustainable transformation of renewable bioresources to high-value bio-based products, materials, and fuels. The bio-based circular carbon economy, in particular, stresses capturing atmospheric carbon via photosynthesis and exploiting this unique feature to the fullest extent possible. It sits at the intersection between the circular economy and the bioeconomy concept, resulting in a framework that focuses on closing the carbon cycle and stressing the opportunity to create an additional carbon sink capability in the technosphere by utilizing biogenic carbon for products and materials that are circulated in same or improved use cycles. Lastly, a sustainable circular bioeconomy transition will necessitate a set of consistent metrics that fit all products and industries.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Carbon neutral manufacturing via on-site CO 2 recycling

The chemical industry needs to significantly decrease carbon dioxide (CO 2 ) emissions in order to meet the 2050 carbon neutrality goal. Utilization of CO 2 as a chemical feedstock for bulk products is a promising way to mitigate industrial emissions; however, CO 2 -based manufacturing is currently not competitive with the established petrochemical methods and its deployment requires creation of a new value chain. Here, we show that an alternative approach, using CO 2 conversion as an add-on to existing manufactures, can disrupt the global carbon cycle while minimally perturbing the operation of chemical plants. Proposed closed-loop on-site CO 2 recycling processes are economically viable in the current market and have the potential for rapid introduction in the industries. Retrofit-based CO 2 recycling can reduce annually between 4 and 10 Gt CO 2 by 2050 and contribute to achieving up to 50% of the industrial carbon neutrality goal.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Exotic invertible phases with higher-group symmetries

We investigate a family of invertible phases of matter with higher-dimensional exotic excitations in even spacetime dimensions, which includes and generalizes the Kitaev’s chain in 1+1d. The excitation has \mathbb{Z}_2 ℤ 2 higher-form symmetry that mixes with the spacetime Lorentz symmetry to form a higher group spacetime symmetry. We focus on the invertible exotic loop topological phase in 3+1d. This invertible phase is protected by the \mathbb{Z}_2 ℤ 2 one-form symmetry and the time-reversal symmetry, and has surface thermal Hall conductance not realized in conventional time-reversal symmetric ordinary bosonic systems without local fermion particles and the exotic loops. We describe a UV realization of the invertible exotic loop topological order using the SO(3)_- S O ( 3 ) − gauge theory with unit discrete theta parameter, which enjoys the same spacetime two-group symmetry. We discuss several applications including the analogue of ``fermionization’’ for ordinary bosonic theories with \mathbb{Z}_2 ℤ 2 non-anomalous internal higher-form symmetry and time-reversal symmetry.

Hsin, Po-Shen↗
DOE OSTI2025

Hidden zeros of the cosmological wavefunction

Motivated by the recent discovery of hidden zeros in particle and string amplitudes, we characterize zeros of individual graph contributions to the cosmological wavefunction of a scalar field theory. We demonstrate that these contributions factorize near these zeros for all tree graphs and provide evidence that this extends to loop graphs as well. We explicitly construct polytopal realizations of the relevant graph associahedra and show that the cosmological zeros have natural geometric and physical interpretations. As a byproduct, we establish an equivalence between the wavefunction coefficients of chain graphs and flat-space Tr(ϕ 3 ) amplitudes, enabling us to leverage the cosmological zeros to uncover the recently discovered hidden zeros of colored amplitudes.

Cosmological models↗
DOE OSTI2024

Understanding Strain and Failure of a Knot in Polyethylene Using Molecular Dynamics with Machine-Learned Potentials

A neural network potential (NNP) has been developed by fitting to ab initio electronic structure data on hydrocarbons and is used to study failure of linear and knotted polyethylene (PE) chains. A linear PE chain must be highly strained before breaking as the stress is equally distributed across the chain. In contrast, the stress in a PE chain with a 31 or overhand knot, accumulates at the knot’s entrance/exit. We find the strain energy is greatest when the bond length and angle are strained simultaneously, and that the knot weakens the chain by increasing the variance of the C–C–C angle, thereby allowing rupture at lower bond strains. Here, we extend our analysis to both 51 and 52 knots and find that both break at the entrance/exit of a loop. Notably, molecular scale PE knots exhibit many of the same characteristics as knots in a macroscopic rope, with stick–slip phenomena upon tightening and similar points of failure.

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

Coupling of conformational transitions in the N-terminal domain of the 51-kDa FK506-binding protein (FKBP51) near its site of interaction with the steroid receptor proteins

Interchanging Leu-119 for Pro-119 at the tip of the β 4 -β 5 loop in the first FK506 binding domain (FK1) of the FKBP51 and FKBP52 proteins, respectively, has been reported to largely reverse the inhibitory (FKBP51) or stimulatory (FKBP52) effects of these co-chaperones on the transcriptional activity of glucocorticoid and androgen receptor-protein complexes. Previous NMR relaxation studies have identified exchange line broadening, indicative of submillisecond conformational motion, throughout the β 4 -β 5 loop in the FK1 domain of FKBP51, which are suppressed by the FKBP52-like L119P substitution. This substitution also attenuates exchange line broadening in the underlying β 2 and β 3a strands that is centered near a bifurcated main chain hydrogen bond interaction between these two strands. The present study demonstrates that these exchange line broadening effects arise from two distinct coupled conformational transitions, and the transition within the β 2 and β 3a strands samples a transient conformation that resembles the crystal structures of the selectively inhibited FK1 domain of FKBP51 recently reported. Although the crystal structures for their series of inhibitors were interpreted as evidence for an induced fit mechanism of association, the presence of a similar conformation being significantly populated in the unliganded FKBP51 domain is more consistent with a conformational selection binding process. As a result, the contrastingly reduced conformational plasticity of the corresponding FK1 domain of FKBP52 is consistent with the current model in which FKBP51 binds to both the apo- and hormone-bound forms of the steroid receptor to modulate its affinity for ligand, whereas FKBP52 binds selectively to the latter state.

36 MATERIALS SCIENCE↗