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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Costs of Definitive Chemoradiation, Surgery, and Adjuvant Radiation Versus De-Escalated Adjuvant Radiation per MC1273 in HPV+ Cancer of the Oropharynx

De-escalated treatment for human papillomavirus (HPV)+ oropharynx squamous cell carcinoma (OPSCC) has shown promising initial results. Health-care policy is increasingly focusing on high-value care. This analysis compares the cost of care for HPV+ OPSCC treated with definitive chemoradiation (CRT), surgery and adjuvant radiation (RT), and surgery and de-escalated CRT on MC1273.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Structural, Electrochemical, and (De)lithiation Mechanism Investigation of Cation-Disordered Rocksalt and Spinel Hybrid Nanomaterials in Lithium-Ion Batteries

Significant demand for lithium-ion batteries necessitates alternatives to Co- and Ni-based cathode materials. Cation-disordered materials using earth-abundant elements are being explored as promising candidates. Here, in this paper, we demonstrate a coprecipitation synthetic approach that allows direct preparation of disordered rocksalt Li 2.4 Fe 1.0 Ti 1.0 O 4.7 (r-LFTO·C) and spinel structured hybrid Li 0.5 Fe 1.0 Ti 0.9 O 3.2 ·C (s-LFTO·C) nanoparticles with a conformal conductive carbon coating. High-angle annular dark-field imaging coupled with electron energy loss spectroscopy mapping shows uniform Fe/Ti distribution with minor compositional variation among particles. Cation disorder was confirmed for both of the materials at an atomic level, with a short-range order more pronounced in r-LFTO·C. Operando X-ray absorption spectroscopy, ex situ hard X-ray photoelectron spectroscopy, ex situ soft X-ray absorption spectroscopy, and ex situ synchrotron X-ray diffraction were used to investigate (de)lithiation in the bulk and at the surface. Structurally, the r-LFTO·C demonstrated reversible partial Fe center migration between octahedral and tetrahedral sites during (de)lithiation. The r-LFTO·C evidenced that the redox of O was coincident with iron redox during initial electrochemical cycling, while iron redox dominated later cycling. In contrast, s-LFTO·C electrochemistry involved iron redox throughout the cycling process. The findings rationalize the differences in the electrochemistry where r-LFTO·C shows higher initial capacity yet poorer capacity retention over a voltage window where O redox can be accessed, while the s-LFTO·C shows lower initial capacity yet improved capacity retention.

25 ENERGY STORAGE↗
DOE OSTI2025

De Novo Design of Proteins That Bind Naphthalenediimides, Powerful Photooxidants with Tunable Photophysical Properties

De novo protein design provides a framework to test our understanding of protein function and build proteins with cofactors and functions not found in nature. Here, we report the design of proteins designed to bind powerful photooxidants and the evaluation of the use of these proteins to generate diffusible small-molecule reactive species. Because excited-state dynamics are influenced by the dynamics and hydration of a photooxidant’s environment, it was important to not only design a binding site but also to evaluate its dynamic properties. Thus, we used computational design in conjunction with molecular dynamics (MD) simulations to design a protein, designated NBP (NDI Binding Protein), that held a naphthalenediimide (NDI), a powerful photooxidant, in a programmable molecular environment. Solution NMR confirmed the structure of the complex. We evaluated two NDI cofactors in this de novo protein using ultrafast pump–probe spectroscopy to evaluate light-triggered intra- and intermolecular electron transfer function. Moreover, we demonstrated the utility of this platform to activate multiple molecular probes for protein labeling.

carbonyls↗
DOE OSTI2021

Incorporation of sensing modalities into de novo designed fluorescence-activating proteins

Through the efforts of many groups, a wide range of fluorescent protein reporters and sensors based on green fluorescent protein and its relatives have been engineered in recent years. Here we explore the incorporation of sensing modalities into de novo designed fluorescence-activating proteins, called mini-fluorescence-activating proteins (mFAPs), that bind and stabilize the fluorescent cis -planar state of the fluorogenic compound DFHBI. We show through further design that the fluorescence intensity and specificity of mFAPs for different chromophores can be tuned, and the fluorescence made sensitive to pH and Ca 2+ for real-time fluorescence reporting. Bipartite split mFAPs enable real-time monitoring of protein–protein association and (unlike widely used split GFP reporter systems) are fully reversible, allowing direct readout of association and dissociation events. The relative ease with which sensing modalities can be incorporated and advantages in smaller size and photostability make de novo designed fluorescence-activating proteins attractive candidates for optical sensor engineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

De novo protein design of photochemical reaction centers

Abstract Natural photosynthetic protein complexes capture sunlight to power the energetic catalysis that supports life on Earth. Yet these natural protein structures carry an evolutionary legacy of complexity and fragility that encumbers protein reengineering efforts and obfuscates the underlying design rules for light-driven charge separation. De novo development of a simplified photosynthetic reaction center protein can clarify practical engineering principles needed to build new enzymes for efficient solar-to-fuel energy conversion. Here, we report the rational design, X-ray crystal structure, and electron transfer activity of a multi-cofactor protein that incorporates essential elements of photosynthetic reaction centers. This highly stable, modular artificial protein framework can be reconstituted in vitro with interchangeable redox centers for nanometer-scale photochemical charge separation. Transient absorption spectroscopy demonstrates Photosystem II-like tyrosine and metal cluster oxidation, and we measure charge separation lifetimes exceeding 100 ms, ideal for light-activated catalysis. This de novo-designed reaction center builds upon engineering guidelines established for charge separation in earlier synthetic photochemical triads and modified natural proteins, and it shows how synthetic biology may lead to a new generation of genetically encoded, light-powered catalysts for solar fuel production.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A de novo matrix for macroscopic living materials from bacteria

Engineered living materials (ELMs) embed living cells in a biopolymer matrix to create materials with tailored functions. While bottom-up assembly of macroscopic ELMs with a de novo matrix would offer the greatest control over material properties, we lack the ability to genetically encode a protein matrix that leads to collective self-organization. Here we report growth of ELMs from Caulobacter crescentus cells that display and secrete a self-interacting protein. This protein formed a de novo matrix and assembled cells into centimeter-scale ELMs. Discovery of design and assembly principles allowed us to tune the composition, mechanical properties, and catalytic function of these ELMs. This work provides genetic tools, design and assembly rules, and a platform for growing ELMs with control over both matrix and cellular structure and function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Electrical de-poling and re-poling of relaxor-PbTiO 3 piezoelectric single crystals without heat treatment

Re-poling of unexpected partially depoled piezoelectric materials conventionally needs to be first fully depoled through annealing above their Curie temperature to revive piezoelectric performances. Here, we investigated de-poling and re-poling of Pb(In 1/2 Nb 1/2 )O 3 -Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 single crystals under electric fields at room temperature. We found that alternating current electric fields with amplitudes near the coercive field at low frequencies (<10 Hz) can be employed to successfully depolarize poled crystals at room temperature. We also demonstrated a reversible polarization switching process with a relaxor-PbTiO 3 single crystal ultrasound transducer without device performance degradations. This experimental observation is supported by phase-field simulation, showing that alternating current electric fields can readily induce de-poling at room temperature, while direct current electric fields induce a transient depoled state only within an uncontrollable short period of time. The findings suggest new strategies for unprecedented in-device tailoring of the polarization states of ferroelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mirror at the edge of the universe: Reflections on an accelerated boundary correspondence with de Sitter cosmology

An accelerated boundary correspondence (ABC) is solved for the de Sitter moving mirror cosmology. The beta Bogoliubov coefficients reveal the particle spectrum is a Planck distribution with temperature inversely proportional to horizon radius. The quantum stress tensor indicates a constant emission of energy flux consistent with eternal equilibrium, while the total energy carried by the particles remains finite. In conclusion, the curved spacetime transformation to flat spacetime with an accelerated boundary is illustrated, and also shown for anti-de Sitter (AdS) spacetime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Quantum theory of three-dimensional de Sitter space

We sketch the construction of a quantum model of three-dimensional de Sitter space, based on the covariant entropy principle and the observation that semiclassical physics suggests the possibility of a consistent theory of a finite number of unstable massive particles with purely gravitational interactions. Our model is holographic, finite, unitary, causal, plausibly exhibits fast scrambling, and qualitatively reproduces features of semiclassical de Sitter physics. In an appendix we outline some calculations that might lead to further tests of the model. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Generalized entanglement capacity of de Sitter space

Near horizons, quantum fields of low spin exhibit densities of states that behave asymptotically like 1 + 1 dimensional conformal field theories. In effective field theory, imposing some short-distance cutoff, one can compute thermodynamic quantities associated with the horizon, and the leading cutoff sensitivity of the heat capacity is found to equal to the leading cutoff sensitivity of the entropy. One can also compute contributions to the thermodynamic quantities from the gravitational path integral. For the cosmological horizon of the static patch of de Sitter space, a natural conjecture for the relevant heat capacity is shown to equal the Bekenstein-Hawking entropy. These observations allow us to extend the well-known notion of the generalized entropy to a generalized heat capacity for the static patch of de Sitter (dS). The finiteness of the entropy and the nonvanishing of the generalized heat capacity suggest it is useful to think about dS as a state in a finite dimensional quantum gravity model that is not maximally uncertain. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2025

Operator origin of anomalous dimensions in de Sitter space

The late-time limit of the power spectrum for heavy (principal series) fields in de Sitter (dS) space yields a series of polynomial terms with complex scaling dimensions. Such scaling behavior is expected to result from an associated operator with a complex dimension. In a free theory, these complex dimensions are known to match the constraints imposed by unitarity on the space of states. Yet, perturbative corrections to the scaling behavior of operators are naively inconsistent with unitary evolution of the quantum fields in dS space. This paper demonstrates how to compute one-loop corrections to the scaling dimensions that appear in the two-point function from the field theory description in terms of local operators. We first show how to evaluate these anomalous dimensions using Mellin space, which has the feature that it naturally accommodates a scaleless regulator. We then explore the consequences for the soft de Sitter effective theory (SdSET) description that emerges in the long wavelength limit. Carefully matching between the UV and SdSET descriptions requires the introduction of novel nondynamical “operators” in the effective theory. This is not only necessary to reproduce results extracted from the Källén-Lehmann representation (that use the space of unitary states directly), but it is also required by general arguments that invoke positivity. Published by the American Physical Society 2025

Cohen, Timothy↗
DOE OSTI2021

de Gennes Narrowing and Relationship between Structure and Dynamics in Self-Organized Ion-Beam Nanopatterning

Investigating the relationship between structure and dynamical processes is a central goal in condensed matter physics. Perhaps the most noted relationship between the two is the phenomenon of de Gennes narrowing, in which relaxation times in liquids are proportional to the scattering structure factor. Here, a similar relationship is discovered during the self-organized ion-beam nanopatterning of silicon using coherent x-ray scattering. However, in contrast to the exponential relaxation of fluctuations in classic de Gennes narrowing, the dynamic surface exhibits a wide range of behaviors as a function of the length scale, with a compressed exponential relaxation at lengths corresponding to the dominant structural motif—self-organized nanoscale ripples. These behaviors are reproduced in simulations of a nonlinear model describing the surface evolution. Our team suggests that the compressed exponential behavior observed here is due to the morphological persistence of the self-organized surface ripple patterns which form and evolve during ion-beam nanopatterning.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Axion lines from nuclear de-excitations in galactic stellar populations

We show that mono-energetic axions are produced in abundance through nuclear de-excitations in nearby galaxies such as M87, which is the central galaxy of the Virgo cluster, and the starburst galaxy M82. If the axion couples to both nucleons and photons and is ultralight, then monochromatic hard x-ray signatures are induced by the subsequent axion-to-photon conversion in the magnetic fields permeating these systems. We search for evidence of such signals using NuSTAR data, focusing specifically on the 57 Fe de-excitation line at 14.4 keV, and we catalog other potentially relevant nuclear lines. We find no evidence for axions from M87 or M82 and set stringent constraints on the combined axion-nucleon and axion-photon coupling at the level of |𝑔 𝑎⁢𝑛⁢𝑛 × 𝑔 𝑎⁢𝛾⁢𝛾 | ≲ 1.1 × 10 −22 GeV −1 in the limit 𝑚 𝑎 ≲ 10 −10 eV at 95% confidence.

Ning, Orion [University of California, Berkeley, C↗
DOE OSTI2024

De novo design of drug-binding proteins with predictable binding energy and specificity

The de novo design of small molecule–binding proteins has seen exciting recent progress; however, high-affinity binding and tunable specificity typically require laborious screening and optimization after computational design. We developed a computational procedure to design a protein that recognizes a common pharmacophore in a series of poly(ADP-ribose) polymerase–1 inhibitors. One of three designed proteins bound different inhibitors with affinities ranging from <5 nM to low micromolar. X-ray crystal structures confirmed the accuracy of the designed protein-drug interactions. Molecular dynamics simulations informed the role of water in binding. Binding free energy calculations performed directly on the designed models were in excellent agreement with the experimentally measured affinities. We conclude that de novo design of high-affinity small molecule–binding proteins with tuned interaction energies is feasible entirely from computation.

Science & Technology - Other Topics↗
DOE OSTI2023

On de Sitter spacetime and string theory

We review various aspects of de Sitter spacetime in string theory: its status as an Effective Field Theory spacetime solution, its relation to the vacuum energy problem in string theory, its (global) holographic definition in terms of two entangled and noncanonical conformal field theories as well as a realization of a realistic de Sitter universe endowed with the observed visible matter and the necessary dark sector in order to reproduce the realistic cosmological structure. In particular, based on the new insight regarding the cosmological constant problem in string theory, we argue that in a doubled, [Formula: see text]-duality-symmetric, phase-space-like and noncommutative generalized-geometric formulation, string theory can naturally lead to a small and positive cosmological constant that is radiatively stable and technically natural. Such a formulation is fundamentally based on a quantum spacetime, but in an effective spacetime description of this general formulation of string theory, the curvature of the dual spacetime is the cosmological constant of the observed spacetime, while the size of the dual spacetime is the gravitational constant of the same observed spacetime. Also, the three scales associated with intrinsic noncommutativity of string theory, the cosmological constant scale, the Planck scale as well as the Higgs scale, can be arranged to satisfy various seesaw-like formulae. Along the way, we show that these new features of string theory can be implemented in a particular deformation of cosmic-string-like models.

Astronomy & Astrophysics↗
DOE OSTI2021

De novo transcriptome analysis of white teak (Gmelina arborea Roxb) wood reveals critical genes involved in xylem development and secondary metabolism

Gmelina arborea Roxb is a fast-growing tree species of commercial importance for tropical countries due to multiple industrial uses of its wood. Wood is primarily composed of thick secondary cell walls of xylem cells which imparts the strength to the wood. Identification of the genes involved in the secondary cell wall biosynthesis as well as their cognate regulators is crucial to understand how the production of wood occurs and serves as a starting point for developing breeding strategies to produce varieties with improved wood quality, better paper pulping or new potential uses such as biofuel production. In order to gain knowledge on the molecular mechanisms and gene regulation related with wood development in white teak, a de novo sequencing and transcriptome assembly approach was used employing secondary cell wall synthesizing cells from young white teak trees. For generation of transcriptome, RNA-seq reads were assembled into 110,992 transcripts and 49,364 genes were functionally annotated using plant databases; 5071 GO terms and 25,460 SSR markers were identified within xylem transcripts and 10,256 unigenes were assigned to KEGG database in 130 pathways. Among transcription factor families, C2H2, C3H, bLHLH and MYB were the most represented in xylem. Differential gene expression analysis using leaves as a reference was carried out and a total of 20,954 differentially expressed genes were identified including monolignol biosynthetic pathway genes. The differential expression of selected genes (4CL, COMT, CCoAOMT, CCR and NST1) was validated using qPCR. We report the very first de novo transcriptome of xylem-related genes in this tropical timber species of commercial importance and constitutes a valuable extension of the publicly available transcriptomic resource aimed at fostering both basic and breeding studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Niche-DE: niche-differential gene expression analysis in spatial transcriptomics data identifies context-dependent cell-cell interactions

Existing methods for analysis of spatial transcriptomic data focus on delineating the global gene expression variations of cell types across the tissue, rather than local gene expression changes driven by cell-cell interactions. We propose a new statistical procedure called niche-differential expression (niche-DE) analysis that identifies cell-type-specific niche-associated genes, which are differentially expressed within a specific cell type in the context of specific spatial niches. We further develop niche-LR, a method to reveal ligand-receptor signaling mechanisms that underlie niche-differential gene expression patterns. Niche-DE and niche-LR are applicable to low-resolution spot-based spatial transcriptomics data and data that is single-cell or subcellular in resolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Higher spin partition functions via the quasinormal mode method in de Sitter quantum gravity

In this note we compute the 1-loop partition function of spin- s s fields on Euclidean de Sitter space S^{2n+1} S 2 n + 1 using the quasinormal mode method. Instead of computing the quasinormal mode frequencies from scratch, we use the analytic continuation prescription L_{\text{AdS}}\to iL_{\text{dS}} L AdS → i L dS , appearing in the dS/CFT correspondence, and Wick rotate the normal mode frequencies of fields on thermal \text{AdS}_{2n+1} AdS 2 n + 1 into the quasinormal mode frequencies of fields on de Sitter space. We compare the quasinormal mode and heat kernel methods of calculating 1-loop determinants, finding exact agreement, and furthermore explicitly relate these methods via a sum over the conformal dimension. We discuss how the Wick rotation of normal modes on thermal \text{AdS}_{2n+1} AdS 2 n + 1 can be generalized to calculating 1-loop partition functions on the thermal spherical quotients S^{2n+1}/\mathbb{Z}_{p} S 2 n + 1 / ℤ p . We further show that the quasinormal mode frequencies encode the group theoretic structure of the spherical spacetimes in question, analogous to the analysis made for thermal AdS in [1-3] .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗