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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

Dynamic energy system modeling using hybrid physics-based and machine learning encoder–decoder models

Three model configurations are presented for multi-step time series predictions of the heat absorbed by the water and steam in a thermal power plant. The models predict over horizons of 2, 4, and 6 steps into the future, where each step is a 5-minute increment. The evaluated models are a pure machine learning model, a novel hybrid machine learning and physics-based model, and the hybrid model with an incomplete dataset. The hybrid model deconstructs the machine learning into individual boiler heat absorption units: economizer, water wall, superheater, and reheater. Each configuration uses a gated recurrent unit (GRU) or a GRU-based encoder–decoder as the deep learning architecture. Mean squared error is used to evaluate the models compared to target values. The encoder–decoder architecture is over 11% more accurate than the GRU only models. The hybrid model with the incomplete dataset highlights the importance of the manipulated variables to the system. The hybrid model, compared to the pure machine learning model, is over 10% more accurate on average over 20 iterations of each model. Automatic differentiation is applied to the hybrid model to perform a local sensitivity analysis to identify the most impactful of the 72 manipulated variables on the heat absorbed in the boiler. The models and sensitivity analyses are used in a discussion about optimizing the thermal power plant.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Anti-Pdc1p Nanobody as a Genetically Encoded Inhibitor of Ethanol Production Enables Dual Transcriptional and Post-translational Controls of Yeast Fermentations

Microbial fermentation provides a sustainable method of producing valuable chemicals. Adding dynamic control to fermentations can significantly improve titers, but most systems rely on transcriptional controls of metabolic enzymes, leaving existing intracellular enzymes unregulated. This limits the ability of transcriptional controls to switch off metabolic pathways, especially when metabolic enzymes have long half-lives. We developed a two-layer transcriptional/post-translational control system for yeast fermentations. Specifically, the system uses blue light to transcriptionally activate the major pyruvate decarboxylase PDC1, required for cell growth and concomitant ethanol production. Switching to darkness transcriptionally inactivates PDC1 and instead activates the anti-Pdc1p nanobody, NbJRI, to act as a genetically encoded inhibitor of Pdc1p accumulated during the growth phase. This dual transcriptional/post-translational control improves the production of 2,3-BDO and citramalate by up to 100 and 92% compared to using transcriptional controls alone in dynamic two-phase fermentations. Furthermore, this study establishes the NbJRI nanobody as an effective genetically encoded inhibitor of Pdc1p that can enhance the production of pyruvate-derived chemicals.

59 BASIC BIOLOGICAL SCIENCES↗

Encoding Multilayer Complexity in Anti‐Counterfeiting Heterometallic MOF‐Based Optical Tags

Abstract Optical tags provide a way to quickly and unambiguously identify valuable assets. Current tag fluorophore options lack the tunability to allow combined methods of encoding in a single material. Herein we report a design strategy to encode multilayer complexity in a family of heterometallic rare‐earth metal–organic frameworks based on highly connected nonanuclear clusters. To impart both intricacy and security, a synergistic approach was implemented resulting in both overt (visible) and covert (near‐infrared, NIR) properties, with concomitant multi‐emissive spectra and tunable luminescence lifetimes. Tag authentication is validated with a variety of orthogonal detection methodologies. Importantly, the effect induced by subtle compositional changes on intermetallic energy transfer, and thus on the resulting photophysical properties, is demonstrated. This strategy can be widely implemented to create a large library of highly complex, difficult‐to‐counterfeit optical tags.

Deneff, Jacob I.↗

Encoding Multilayer Complexity in Anti-Counterfeiting Heterometallic MOF-based Optical Tags

Optical tags provide a way to quickly and unambiguously identify valuable assets. Current tag fluorophore options lack the tunability to allow combined methods of encoding in a single material. Here we report a design strategy to encode multilayer complexity in a family of heterometallic rare-earth metal-organic frameworks based on highly connected nonanuclear clusters. To impart both intricacy and security, a synergistic approach was implemented resulting in both overt (visible) and covert (near infrared, NIR) properties, with concomitant multi-emissive spectra and tunable luminescence lifetimes. Tag authentication is validated with a variety of orthogonal detection methodologies. Importantly, the effect induced by subtle compositional changes on intermetallic energy transfer, and thus on the resulting photophysical properties, is demonstrated. This strategy can be widely implemented to create a large library of highly complex, difficult to counterfeit optical tags.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bxy‐fuca encoding α‐L‐fucosidase plays crucial roles in development and reproduction of the pathogenic pinewood nematode, Bursaphelenchus xylophilus

Abstract BACKGROUND The pine wood nematode (PWN) Bursaphelenchus xylophilus is the causal agent of pine wilt disease (PWD). This disease is a serious threat to pine forests globally. The fuca gene encodes α‐L‐fucosidase, which plays crucial roles in numerous biological and pathological processes in bacteria, fungi, plants and animals. To find promising control strategies against PWD, we investigated the expression and functions of Bxy‐fuca in B. xylophilus . RESULTS Bxy‐fuca encoding α‐L‐fucosidase is highly conserved within the deduced functional domains and key residues. It is expressed continuously across all developmental stages of B. xylophilus . mRNA in situ hybridization demonstrated that Bxy‐fuca was mainly localized in the body wall muscles and intestine. RNA interference indicated that the zygotic expression of Bxy‐fuca was indispensable for embryogenesis. The rate of B. xylophilus egg hatch was significantly decreased after Bxy‐fuca was interfered. Postembryonic silence of Bxy‐fuca resulted in a dramatic decrease in the longevity of and the total number of eggs produced by B. xylophilus . In addition, the motility of the nematode was greatly hampered with a significant drop in head thrashing frequency. CONCLUSION Bxy‐fuca plays crucial roles in development, lifespan and reproduction of B. xylophilus . Our results provide promising hints for control of PWD by blocking embryogenesis and ontogenesis, decreasing nematode fecundity, and disrupting the connection between B. xylophilus and its vector beetle by preventing nematode movement into the tracheal system. © 2019 Society of Chemical Industry

Tang, Jia↗

A fast reconstruction method of the dense point-cloud model for cultural heritage artifacts based on compressed sensing and sparse auto-encoder

Since the point cloud data of cultural heritage artifacts obtained by the laser scanner is enormous and dense, these lead to a large quantity of network resource for storing, processing, and transmission. This paper provided a fast reconstruction method of the dense point cloud model for cultural relics based on sparse auto-encoder and compressed sensing. Firstly, the octree method based on the hash function was utilized to extract local features and remove redundant points. Secondly, the point cloud, which can be seen as the 3D geometric signal, is projected to the discrete Laplacian sparse basis via the point cloud adjacency matrix. Then, aiming at the bottleneck of slow recovery caused by tremendous scale of inverse problem based on compressed sensing theory, the sparse auto-encoder was applied to reduce the dimension and speed up the recovery. Finally, the OMP algorithm was applied to reconstruct 3D point cloud model based on the stochastic Gauss matrix. In order to test the performance of our methods, the 3D point cloud model of terracotta warriors and horses head were used. And the experimental results demonstrated that our approach can obviously accelerate the process of reconstruction of the dense point cloud model for the cultural heritage artifacts and ensure the recovery accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Characterization of the rax1 gene encoding a putative regulator of G protein signaling in Aspergillus fumigatus

The filamentous fungus Aspergillus fumigatus is the major cause of life threatening invasive aspergillosis, and its small hydrophobic asexual spores (conidia) are the major infection agent. To better understand biology of A. fumigatus, we have characterized the rax1 gene encoding a putative regulator of G protein signaling (RGS). The deletion (Δ) of rax1 results in restricted colony growth and highly reduced number of conidia in A. fumigatus. Transcript levels of the three central activators of asexual development abaA, brlA, and wetA are significantly reduced in the Δrax1 mutant. However, the Δrax1 conidia, but not vegetative cells, are specifically resistant against H{sub 2}O{sub 2} stress. The Δrax1 conidia accumulate higher mRNA levels of sakA encoding a key MAP kinase for stress response. Moreover, the Δrax1 conidia contain over five-fold amount of trehalose, an osmolyte and protein/membrane protectant. Transmission electron microscopy analyses indicate that the Δrax1 conidia have the thicker melanized-outermost cell wall layer compared to those of wild-type. In summary, Rax1 positively controls growth and development, and modulates intracellular trehalose amount, cell wall melanin levels in conidia, and spore resistance to H{sub 2}O{sub 2}. - Highlights: • Rax1 positively regulates vegetative growth and asexual development. • Deletion of rax1 resulted in spore resistance against H{sub 2}O{sub 2}. • Rax1 modulates trehalose amount and cell wall melanin levels in conidia.

60 APPLIED LIFE SCIENCES↗

Explainable machine learning reveals that local structural motifs encode the thermodynamic state across the CuZr metallic glass-forming range

Metallic glasses derive their properties from the statistics of local atomic motifs rather than from long-range order, yet a quantitative, chemistry-specific link between motif populations and the underlying glassy state has remained elusive. In this work we combine large-scale molecular dynamics, Voronoi tessellation, deep neural networks, and SHapley Additive exPlanations (SHAP) to identify which local structural motifs define the glassy state of Cu—Zr metallic glasses. A dataset of 17,180 atomistic configurations spanning ten compositions (Cu 20 Zr 80 –Cu 80 Zr 20 ) and four quench rates (10 9 –10 12 K/s) is used to train a feed-forward neural network that regresses temperature across the 50–2000 K liquid–supercooled–glass range, achieving a mean absolute error of 19.89 K and R 2 = 0.9974, confirming that the local structural state is faithfully encoded in motif-level structure. SHAP analysis then reveals that a tightly coupled near-icosahedral family of motifs (coordination numbers (CN) 11–13, including the full icosahedron 001200 and its single-atom-perturbation sibling 10930) collectively encodes the thermodynamic state of the system across the full glass-forming range. The CN = 11–13 ordered members carry negative SHAP values at high populations, tracking the most deeply-quenched configurations, while 10930 shows the reversed signature consistent with its role as a soft-spot host whose population shrinks as the icosahedral network deepens. The analysis demonstrates that explainable machine learning can isolate the minimal motif vocabulary defining the glassy state and recovers the near-icosahedral building blocks previously identified by data-driven analyses of Cu—Zr. The approach provides a general, chemistry-specific route for characterizing the structural state of disordered materials.

36 MATERIALS SCIENCE↗

Ectromelia virus encodes a family of Ankyrin/F-box proteins that regulate NFκB

A notable feature of poxviruses is their ability to inhibit the antiviral response, including the nuclear factor kappa B (NFκB) pathway. NFκB is a transcription factor that is sequestered in the cytoplasm until cell stimulation, and relies on the SCF (Skp1, culllin-1, F-box) ubiquitin ligase to target its inhibitor, IκBα, for degradation. IκBα is recruited to the SCF by the F-box domain-containing protein βTrCP. Here, we show that ectromelia virus, the causative agent of mousepox, encodes four F-box-containing proteins, EVM002, EVM005, EVM154, and EVM165, all of which contain Ankyrin (Ank) domains. The Ank/F-box proteins inhibit NFκB nuclear translocation, and this inhibition is dependent on the F-box domain. We also demonstrate that EVM002, EVM005, EVM154, and EVM165 prevent IκBα degradation, suggesting that they target the SCF. This study identifies a new mechanism by which ectromelia virus inhibits NFκB. - Highlights: • Ectromelia virus encodes four Ank/F-box proteins, EVM002, EVM005, EVM154 and EVM165. • The Ank/F-box proteins inhibit NFκB nuclear translocation, dependent on the F-box. • The Ank/F-box proteins prevent IκBα degradation, suggesting they target the SCF. • Deletion of a single Ank/F-box gene from ECTV does not prevent viral NFκB inhibition. • This study identifies a new mechanism by which ectromelia virus inhibits NFκB.

60 APPLIED LIFE SCIENCES↗

Cell type-specific transcriptional regulation of the gene encoding importin-{alpha}1

Importin-{alpha}1 belongs to a receptor family that recognizes classical nuclear localization signals. Encoded by Kpna2, this receptor subtype is highly expressed in mouse embryonic stem (ES) cells. In this study, we identified a critical promoter region in Kpna2 and showed that the expression of this gene is differentially regulated in ES cells and NIH3T3 cells. Conserved CCAAT boxes are required for Kpna2 promoter activity in both ES and NIH3T3 cells. Interestingly, deletion of the region from nucleotide position - 251 to - 179 bp resulted in a drastic reduction in Kpna2 transcriptional activity only in ES cells. This region contains Krueppel-like factor (Klf) binding sequences and is responsible for transactivation of the gene by Klf2 and Klf4. Accordingly, endogenous Kpna2 mRNA levels decreased in response to depletion of Klf2 and Klf4 in ES cells. Our results suggest that Klf2 and Klf4 function redundantly to drive high level of Kpna2 expression in ES cells. -- Research Highlights: {yields} We showed the cell type-specific transcriptional regulation of Kpna2 encoding importin-al. {yields} NF-Y binds the CCAAT boxes to activate Kpna2 transcription in NIH3T3 cells. {yields} Klf2 and Klf4 redundantly activate the expression of Kpna2 in ES cells.

60 APPLIED LIFE SCIENCES↗

Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes

Here, we propose a computational protocol for quantum simulations of fermionic Hamiltonians on a quantum computer, enabling calculations on spin defect systems which were previously not feasible using conventional encodings and a unitary coupled-cluster ansatz of variational quantum eigensolvers. We combine a qubit-efficient encoding scheme mapping Slater determinants onto qubits with a modified qubitcoupled cluster ansatz and noise-mitigation techniques. Our strategy leads to a substantial improvement in the scaling of circuit gate counts and in the number of required qubits, and to a decrease in the number of required variational parameters, thus increasing the resilience to noise. We present results for spin defects of interest for quantum technologies, going beyond minimum models for the negatively charged nitrogen vacancy center in diamonds and the double vacancy in 4H silicon carbide (4H-SiC) and tackling a defect as complex as negatively charged silicon vacancy in 4H-SiC for the first time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Perspectives on ENCODE

The Encyclopedia of DNA Elements (ENCODE) Project launched in 2003 with the long-term goal of developing a comprehensive map of functional elements in the human genome. These included genes, biochemical regions associated with gene regulation (for example, transcription factor binding sites, open chromatin, and histone marks) and transcript isoforms. The marks serve as sites for candidate cis-regulatory elements (cCREs) that may serve functional roles in regulating gene expression. The project has been extended to model organisms, particularly the mouse. Finally, in the third phase of ENCODE, nearly a million and more than 300,000 cCRE annotations have been generated for human and mouse, respectively, and these have provided a valuable resource for the scientific community.

59 BASIC BIOLOGICAL SCIENCES↗

DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors

The development of SARS-CoV-2 main protease (M pro ) inhibitors for the treatment of COVID-19 has mostly benefitted from X-ray structures and preexisting knowledge of inhibitors; however, an efficient method to generate M pro inhibitors, which circumvents such information would be advantageous. As an alternative approach, we show here that DNA-encoded chemistry technology (DEC-Tec) can be used to discover inhibitors of M pro . An affinity selection of a 4-billion-membered DNA-encoded chemical library (DECL) using M pro as bait produces novel non-covalent and non-peptide-based small molecule inhibitors of M pro with low nanomolar K i values. Furthermore, these compounds demonstrate efficacy against mutant forms of M pro that have shown resistance to the standard-of-care drug nirmatrelvir. Overall, this work demonstrates that DEC-Tec can efficiently generate novel and potent inhibitors without preliminary chemical or structural information.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data encoding based on the shape of the ferroelectric domains produced by a scanning probe microscopy tip

Ferroelectric materials are broadly considered for information storage due to extremely high storage and information processing densities they enable. To date, ferroelectric based data storage has invariably relied on formation of cylindrical domains, allowing for binary information encoding. Here we demonstrate and explore the potential of high-density encoding based on domain morphology. We explore the domain morphogenesis during the tip-induced polarization switching by sequences of positive and negative pulses in a lithium niobate single-crystal and demonstrate the principal of information coding by shape and size of the domains. We applied cross-correlation and neural network approaches for recognition of the switching sequence by the shape of the resulting domains and establish optimal parameters for domain shape recognition. These studies both provide insight into the highly non-trivial mechanism of domain switching and potentially establish a new paradigm for multilevel information storage and content retrieval memories. Furthermore, this approach opens a pathway to exploration of domain switching mechanisms via shape analysis.

97 MATHEMATICS AND COMPUTING↗

Sequence-directed dynamic covalent assembly of base-4-encoded oligomers

As an information-bearing biomacromolecule, DNA is encoded in base-4, where each residue site can be occupied by any one of four nucleobases. Mimicking the information dense, sequence-selective hybridization of DNA, we demonstrate two orthogonal dynamic covalent interactions to effect the selective assembly of molecular ladders and grids from base-4-encoded oligo(peptoid)s.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

dCache – Efficient Message Encoding For Inter-Service Communication in dCache: Evaluation of Existing Serialization Protocols as a Replacement for Java Object Serialization

As a well established, large-scale distributed storage system, dCache is used to manage and serve huge amounts of data collected by high energy physics, astrophysics and photon science experiments. Based on a microservices-like architecture, dCache is built as a modular distributed system, where each component provides a different core functionality. These services communicate by passing serialized messages to each other, a core behavior whose performance properties can consequently affect the entire system.This paper compares and evaluates different data serialization protocols in computer science with the objective of replacing and improving upon Java Object Serialization (JOS), which has increasingly presented itself as no longer being sufficiently performant for encoding messages. The criteria for choosing a new framework are collected, analyzed and formalized. The primary motivation for replacing Java serialization for encoding dCache messages is increasing the general speed of message-passing and thereby reducing the round-trip time for user requests. Emphasis is also placed on schema evolution capabilities and framework usability. Approaches for generalizing (de)serialization speed and size measurements based on data structure complexity are introduced, criteria for measuring documentation, learning curve, maintainability and introduction effort are defined. Finally, several selected serialization protocols are evaluated and compared accordingly, concluding with a recommendation for a suitable JOS replacement.

Morschel, Lea↗

Superconducting magnetic Wollaston prism for neutron spin encoding

A magnetic Wollaston prism can spatially split a polarized neutron beam into two beams with different neutron spin states, in a manner analogous to an optical Wollaston prism. Such a Wollaston prism can be used to encode the trajectory of neutrons into the Larmor phase associated with their spin degree of freedom. This encoding can be used for neutron phase-contrast radiography and in spin echo scattering angle measurement (SESAME). In this paper, we show that magnetic Wollaston prisms with highly uniform magnetic fields and low Larmor phase aberration can be constructed to preserve neutron polarization using high temperature superconducting (HTS) materials. The Meissner effect of HTS films is used to confine magnetic fields produced electromagnetically by current-carrying HTS tape wound on suitably shaped soft iron pole pieces. The device is cooled to ∼30 K by a closed cycle refrigerator, eliminating the need to replenish liquid cryogens and greatly simplifying operation and maintenance. A HTS film ensures that the magnetic field transition within the prism is sharp, well-defined, and planar due to the Meissner effect. The spin transport efficiency across the device was measured to be ∼98.5% independent of neutron wavelength and energizing current. The position-dependent Larmor phase of neutron spins was measured at the NIST Center for Neutron Research facility and found to agree well with detailed simulations. The phase varies linearly with horizontal position, as required, and the neutron beam shows little depolarization. Consequently, the device has advantages over existing devices with similar functionality and provides the capability for a large neutron beam (20 mm × 30 mm) and an increase in length scales accessible to SESAME to beyond 10 μm. With further improvements of the external coupling guide field in the prototype device, a larger neutron beam could be employed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Wavelength-encoded tomography based on optical temporal Fourier transform

We propose and demonstrate a technique called wavelength-encoded tomography (WET) for non-invasive optical cross-sectional imaging, particularly beneficial in biological system. The WET utilizes time-lens to perform the optical Fourier transform, and the time-to-wavelength conversion generates a wavelength-encoded image of optical scattering from internal microstructures, analogous to the interferometery-based imaging such as optical coherence tomography. Optical Fourier transform, in principle, comes with twice as good axial resolution over the electrical Fourier transform, and will greatly simplify the digital signal processing after the data acquisition. As a proof-of-principle demonstration, a 150 -μm (ideally 36 μm) resolution is achieved based on a 7.5-nm bandwidth swept-pump, using a conventional optical spectrum analyzer. This approach can potentially achieve up to 100-MHz or even higher frame rate with some proven ultrafast spectrum analyzer. We believe that this technique is innovative towards the next-generation ultrafast optical tomographic imaging application.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗