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A Convex Optimization Approach to Improving Suboptimal Hyperparameters of Sliced Normal Distributions

Sliced Normal (SN) distributions are a generalization of Gaussian distributions where the quadratic argument of the exponential is replaced with a sum of squares polynomial. SNs may be used to represent the distribution of a diverse set of random variables including multi-modal, non-symmetric, and skewed distributions. Unfortunately, the likelihood function of a SN includes a normalization constant and the inclusion of this normalization constant makes the likelihood a non-convex function of the hyperparameters which define the SN. In previous work, suboptimal fitting of the hyperparameters was performed by transforming the given data into a higher dimensional monomial basis and selecting the optimal hyperparameters of a Gaussian fit in this space. However, this approach did not account for the effect of lifting on the normalization constant. Indeed, it was observed that as the number of monomials is increased the likelihood of the Sliced Normal can decrease. In this paper, we increase the likelihood of Sliced Normals found using the previous method by developing a convex formulation which scales the covariance matrix of the Gaussian fit such that the likelihood of the Sliced Normal is maximized. The result is significant improvements of the log likelihood of fitted SN distributions, including a significant increase, especially for problems with 500+ monomials.

Convex optimization approach to improving suboptim↗

DOE OSTI2020

The N–terminal zinc finger of CELLULOSE SYNTHASE6 is critical in defining its functional properties by determining the level of homodimerization in Arabidopsis

Primary cell wall cellulose is synthesized by the cellulose synthase complex (CSC) containing CELLULOSE SYNTHASE1 (CESA1), CESA3 and one of four CESA6–like proteins in Arabidopsis. It has been proposed that the CESA6–like proteins occupy the same position in the CSC, but their underlying selection mechanism remains unclear. We produced a chimeric CESA5 by replacing its N–terminal zinc finger with its CESA6 counterpart to investigate the consequences for its homodimerization, a crucial step in forming higher–order structures during assembly of the CSC. We found that the mutant phenotypes of prc1–1, a cesa6 null mutant, were rescued by the chimeric CESA5, and became comparable to the wild type (WT) and prc1–1 complemented by WT CESA6 in regard to plant growth, cellulose content, cellulose microfibril organization, CSC dynamics and subcellular localization. Bimolecular fluorescence complementation assays were employed to evaluate pairwise interactions between the N–terminal regions of CESA1, CESA3, CESA5, CESA6 and the chimeric CESA5. We verified that the chimeric CESA5 explicitly interacted with all the other CESA partners, comparable to CESA6, whereas interaction between CESA5 with itself was significantly weaker than that of all other CESA pairs. Furthermore, our findings suggest that the homodimerization of CESA6 through its N–terminal zinc finger is critical in defining its functional properties, and possibly determines its intrinsic roles in facilitating higher–order structures in CSCs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Fragment-based determination of a proteinase K structure from MicroED data using ARCIMBOLDO_SHREDDER

Structure determination of novel biological macromolecules by X-ray crystallography can be facilitated by the use of small structural fragments, some of only a few residues in length, as effective search models for molecular replacement to overcome the phase problem. Independence from the need for a complete pre-existing model with sequence similarity to the crystallized molecule is the primary appeal of ARCIMBOLDO , a suite of programs which employs this ab initio algorithm for phase determination. Here, the use of ARCIMBOLDO is investigated to overcome the phase problem with the electron cryomicroscopy (cryoEM) method known as microcrystal electron diffraction (MicroED). The results support the use of the ARCIMBOLDO_SHREDDER pipeline to provide phasing solutions for a structure of proteinase K from 1.6 Å resolution data using model fragments derived from the structures of proteins sharing a sequence identity of as low as 20%. ARCIMBOLDO_SHREDDER identified the most accurate polyalanine fragments from a set of distantly related sequence homologues. Alternatively, such templates were extracted in spherical volumes and given internal degrees of freedom to refine towards the target structure. Both modes relied on the rotation function in Phaser to identify or refine fragment models and its translation function to place them. Model completion from the placed fragments proceeded through phase combination of partial solutions and/or density modification and main-chain autotracing using SHELXE . The combined set of fragments was sufficient to arrive at a solution that resembled that determined by conventional molecular replacement using the known target structure as a search model. This approach obviates the need for a single, complete and highly accurate search model when phasing MicroED data, and permits the evaluation of large fragment libraries for this purpose.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

A CRISPRi-dCas9 System for Archaea and Its Use To Examine Gene Function during Nitrogen Fixation by Methanosarcina acetivorans

CRISPR-based systems are emerging as the premier method to manipulate many cellular processes. In this study, a simple and efficient CRISPR interference (CRISPRi) system for targeted gene repression in archaea was developed. The Methanosarcina acetivorans CRISPR-Cas9 system was repurposed by replacing Cas9 with the catalytically dead Cas9 (dCas9) to generate a CRISPRi-dCas9 system for targeted gene repression. To test the utility of the system, genes involved in nitrogen (N2) fixation were targeted for dCas9-mediated repression. First, the nif operon (nifHI 1 I 2 DKEN) that encodes molybdenum nitrogenase was targeted by separate guide RNAs (gRNAs), one targeting the promoter and the other targeting nifD. Remarkably, growth of M. acetivorans with N 2 was abolished by dCas9-mediated repression of the nif operon with each gRNA. The abundance of nif transcripts was >90% reduced in both strains expressing the gRNAs, and NifD was not detected in cell lysate. Next, we targeted NifB, which is required for nitrogenase cofactor biogenesis. Expression of a gRNA targeting the coding sequence of NifB decreased nifB transcript abundance >85% and impaired but did not abolish growth of M. acetivorans with N2. Finally, to ascertain the ability to study gene regulation using CRISPRi-dCas9, nrpR1, encoding a subunit of the repressor of the nif operon, was targeted. The nrpR1 repression strain grew normally with N2 but had increased nif operon transcript abundance, consistent with NrpR1 acting as a repressor. Furthermore, these results highlight the utility of the system, whereby a single gRNA when expressed with dCas9 can block transcription of targeted genes and operons in M. acetivorans.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Achieving clean production with nanostructured coated milling tools dry machining low carbon steel

The advancement of clean production using nanostructured materials in subtractive manufacturing processes has focused on replacing the use of liquid lubrication with solid lubricants coated to conventional cutting tools machining low carbon steel (~ 0.2 wt. % carbon). However, little is known about the wear mechanisms that dominate such tools when coated with functional graded nanostructured coatings. The present study follows an international standard for characterizing such wear (ISO 8688) but uses advanced measurement techniques such as x-ray fluorescence technology to measure the diffusion of chemical species from tool to workpiece and vice versa, that contributes to tool wear with the view to enhance the principles of cleaner production. The results show that when commercially-available tools coated with the appropriate functionally graded industrial coating, diffusion does not take place and creates an effective chemical barrier during machining. The experimental methods used in the study include machining workpieces using a CNC milling machine, tachometer for measuring spindle speed, dynamometer for measuring cutting forces, infra-red camera for measuring cutting temperatures, chemical species diffusion wear using x-ray florescence detector, and an optical microscope for measuring tool wear. Coupled with the physical measurement of wear, it is concluded that mechanical wear dominates the milling of a low carbon steel and that thermal properties of the coatings do not correlate with such wear. It is also concluded that flank wear as a function of volume of workpiece removed and machining duration (machining index) is a sound method for assessing the transition of the stages of wear during clean machining operations. The present study not only has implication for the design of better cutting tools, but also advances dry machining processes that eliminate the use of liquid lubricants making subtractive production processes cleaner. The main conclusions drawn from this study show that coated tools have a longer life under dry conditions compared to uncoated tools and that there is no correlation between coating properties and tool wear. In conclusion, diffusion of chemical species into the cut chips did not occur because of the lack of thermally induced chemical wear of the cutting tool and that wear is caused by the gradual erosion of the flank face due to the chip abrading the cutting tool.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Aligned carbon fibers-carbon nanotube-polymer-based composite as lithium-ion battery current collector

High energy density demand is pushing the development of high-voltage cathode materials, which necessitates improved electrochemical stability of other battery components such as binders, electrolytes, and current collectors. Current collectors are considered to be an inactive component but still play an essential role. In this study, a metal-free composite film containing directionally aligned carbon fiber (CF), carbon nanotube (CNT), and polymer (P) was developed to replace aluminum foil as a cathode current collector, which relies on forming an Al 2 O 3 layer to ensure electrochemical stability at high voltage. Here, each component in the new cathode current collector played a functional role. The CNTs provided uniform current densities, and CFs improved the electronic conductivity and mechanical strength of the composite material. The polymer enhanced the adhesion of the cathode coating with the current collector and provided an impervious support to the cathode materials. The CF-CNT-P composite demonstrated excellent electrochemical and thermal stability. Cathodes coated on the CF-CNT-P composite exhibited lower charge transfer resistance, improved rate capability, and improved cyclic stability compared with the cathodes deposited on conventional aluminum foil. Additionally, the composite current collector was lighter (1.81 mg/cm 2 and 15 µm thick) than the commonly used aluminum foil (4.35 mg/cm2 and 15 µm thick), which can increase the cell energy density. Additionally, the CF-CNT-P did not need to be separated from the cathode coating during recycling and can be burnt out with binder, simplifying the recycling process.

25 ENERGY STORAGE↗

DOE OSTI2026

Integrative Additive Design for Robust SEI Formation in NMC811||Silicon Batteries

Silicon (Si) is considered a promising replacement for graphite anodes in lithium-ion batteries (LIBs) due to its high abundance and exceptional specific capacity, but its widespread commercialization has been hindered by poor electrochemical performance. Among various strategies, the use of functional additives has emerged as one of the most effective and cost-efficient methods to enhance the electrochemical properties of LIBs. In this study, several additives—vinylene carbonate (VC), vinyl ethylene carbonate (VEC), lithium difluorophosphate (LiDFP), lithium difluoro(oxalato)borate (LiDFOB), lithium tetrafluorooxalatophosphate (LiTFOP), and lithium difluorobis(oxalato)phosphate (LiDFBOP)—were systematically investigated in LiNi₀.₈Mn₀.₁Co₀.₁O₂ (NMC811)||Si full cells. Notably, LiDFBOP, a lithium salt containing two oxalate groups, outperformed all other additives, delivering the best capacity retention after 300 cycles. Comprehensive characterizations, including FTIR, SEM, and XPS, revealed that LiDFBOP's superior performance stems from its ability to form a more stable solid electrolyte interphase (SEI) on the Si anode, owing to its favorable molecular structure that integrates the beneficial features of the other additives.

25 ENERGY STORAGE↗

DOE OSTI2022

Ultra-low binder content 3D printed calcium phosphate graphene scaffolds as resorbable, osteoinductive matrices that support bone formation in vivo

Bone regenerative engineering could replace autografts; however, no synthetic material fulfills all design criteria. Nanocarbons incorporated into three-dimensional printed (3DP) matrices can improve properties, but incorporation is constrained to low wt%. Further, unmodified nanocarbons have limited osteogenic potential. Functionalization to calcium phosphate graphene (CaPG) imparts osteoinductivity and osteoconductivity, but loading into matrices remained limited. This work presents ultra-high content (90%), 3DP-CaPG matrices. 3DP-CaPG matrices are highly porous (95%), moderately stiff (3 MPa), and mechanically robust. In vitro, they are cytocompatible and induce osteogenic differentiation of human mesenchymal stem cells (hMSCs), indicated by alkaline phosphatase, mineralization, and COL1α1 expression. In vivo, bone regeneration was studied using a transgenic fluorescent-reporter mouse non-union calvarial defect model. 3DP-CaPG stimulates cellular ingrowth, retains donor cells, and induces osteogenic differentiation. Histology shows TRAP staining around struts, suggesting potential osteoclast activity. Apparent resorption of 3DP-CaPG was observed and presented no toxicity. 3DP-CaPG represents an advancement towards a synthetic bone regeneration matrix.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Parsnip Parser Creation Application

Parsnip has three parts. The first part is the front-end user experience. The front end will be a graphical representation of the intermediate language. Once a user is satisfied with the information on the front end, Parsnip translates the data from the visual application into the second part of Parsnip - the intermediate language. More advanced users may skip the front end and generate their own intermediate language files. The final part is the backend which takes the intermediate language files and generates Zeek and Spicy code. Parsnip will not completely replace parser developers. Many protocols have unique challenges requiring manual effort; however, the goal of Parsnip is to automate at least 90% of the development that largely consists of repetitive tasks. Parsnip output will compile a functioning parser but may not include all PDU types or parse all data.

Huddleston, TimothyA.↗

DOE OSTI2026

Power Electronics Module with Integrated Ceramic Heat Exchanger

NREL, in partnership with Synteris and Packet Digital, has developed a 3D-printable ceramic package for power electronic modules to improve their thermal management, power density, performance, and lifetime. Existing power modules contain flat ceramic substrates that serve as both the electrically insulating component and thermal conductor that transfer the large heat outputs of these devices. The team has developed an additive manufacturing process that replaces the traditional insulating metalized substrate, substrate attach, and baseplate/heat exchanger with an additively-manufactured ceramic packaging that acts as both an electrical insulator and heat exchanger for better thermal management. The design, manufacturability, and function of this power module will be discussed.

25 ENERGY STORAGE↗

DOE OSTI2022

Iodate Reduction by Shewanella oneidensis Requires Genes Encoding an Extracellular Dimethylsulfoxide Reductase

Microbial iodate (IO 3 – ) reduction is a major component of the iodine biogeochemical reaction network in anaerobic marine basins and radioactive iodine-contaminated subsurface environments. Alternative iodine remediation technologies include microbial reduction of IO 3 – to iodide (I – ) and microbial methylation of I – to volatile gases. The metal reduction pathway is required for anaerobic IO 3 – respiration by the gammaproteobacterium Shewanella oneidensis . However, the terminal IO 3 – reductase and additional enzymes involved in the S. oneidensis IO 3 – electron transport chain have not yet been identified. In this study, gene deletion mutants deficient in four extracellular electron conduits (EECs; Δ mtrA , Δ mtrA -Δ mtrDEF , Δ mtrA -Δ dmsEF , Δ mtr A-ΔSO4360) and DMSO reductase (Δ dmsB ) of S. oneidensis were constructed and examined for anaerobic IO 3 – reduction activity with either 20 mM lactate or formate as an electron donor. IO 3 – reduction rate experiments were conducted under anaerobic conditions in defined minimal medium amended with 250 μM IO 3 – as anaerobic electron acceptor. Only the Δ mtrA mutant displayed a severe deficiency in IO 3 – reduction activity with lactate as the electron donor, which suggested that the EEC-associated decaheme cytochrome was required for lactate-dependent IO 3 – reduction. The Δ mtrA -Δ dmsEF triple mutant displayed a severe deficiency in IO 3 – reduction activity with formate as the electron donor, whereas Δ mtrA -Δ mtrDEF and Δ mtr A-ΔSO4360 retained moderate IO 3 – reduction activity, which suggested that the EEC-associated dimethylsulfoxide (DMSO) reductase membrane-spanning protein DmsE, but not MtrA, was required for formate-dependent IO 3 – reduction. Furthermore, gene deletion mutant Δ dmsB (deficient in the extracellular terminal DMSO reductase protein DmsB) and wild-type cells grown with tungsten replacing molybdenum (a required co-factor for DmsA catalytic activity) in defined growth medium were unable to reduce IO 3 – with either lactate or formate as the electron donor, which indicated that the DmsAB complex functions as an extracellular IO 3 – terminal reductase for both electron donors. Results of this study provide complementary genetic and phenotypic evidence that the extracellular DMSO reductase complex DmsAB of S. oneidensis displays broad substrate specificity and reduces IO 3 – as an alternate terminal electron acceptor.

, Shewanella oneidensis↗

NASA NTRS1979

Residential photovoltaic module and array requirements study

Design requirements for photovoltaic modules and arrays used in residential applications were identified. Building codes and referenced standards were reviewed for their applicability to residential photovoltaic array installations. Four installation types were identified - integral (replaces roofing), direct (mounted on top of roofing), stand-off (mounted away from roofing), and rack (for flat or low slope roofs, or ground mounted). Installation costs were developed for these mounting types as a function of panel/module size. Studies were performed to identify optimum module shapes and sizes and operating voltage cost drivers. It is concluded that there are no perceived major obstacles to the use of photovoltaic modules in residential arrays. However, there is no applicable building code category for residential photovoltaic modules and arrays and additional work with standards writing organizations is needed to develop residential module and array requirements.

Nearhoof, S. L.↗

NASA NTRS1981

NOCA upgrade

The network operations control area (NOCA) of the space flight operations facility (SFOF) is being upgraded in both hardware and software capabilities to provide the visibility and operability necessary for the operations control function to be performed within the present technological environment of the tracking network. The hardware implementation currently in progress is addressed. It provides a standard operating console with increased display capacity and improved ergonomics as a replacement for the existing, outmoded, circular consoles original to the SFOF.

Gould, G. D.↗

NASA NTRS1986

Lens collimation and testing using a Twyman-Green interferometer with a self-pumped phase-conjugating mirror

Ordinarily Twyman-Green interferometers are employed testing optical elements. In a modification of the basic configuration, the ordinary mirror in the test arm is replaced with a self-pumped phase-conjugating mirror using a barium titanate crystal. It is shown that, with a redefinition of components, the new configuration permits retention and improvement of the optical element testing function while simultaneously serving as a sensitive test for collimation. The optical path difference resulting from the double pass in the original Twyman-Green interferometer approximately equals that of the single pass and phase conjugation in the modification.

Howes, W. L.↗

NASA NTRS1988

An expert system for natural language processing

A solution to the natural language processing problem that uses a rule based system, written in OPS5, to replace the traditional parsing method is proposed. The advantage to using a rule based system are explored. Specifically, the extensibility of a rule based solution is discussed as well as the value of maintaining rules that function independently. Finally, the power of using semantics to supplement the syntactic analysis of a sentence is considered.

Hennessy, John F.↗

NASA NTRS1990

An applicational process for dynamic balancing of turbomachinery shafting

The NASA Lewis Research Center has developed and implemented a time-efficient methodology for dynamically balancing turbomachinery shafting. This methodology minimizes costly facility downtime by using a balancing arbor (mandrel) that simulates the turbomachinery (rig) shafting. The need for precision dynamic balancing of turbomachinery shafting and for a dynamic balancing methodology is discussed in detail. Additionally, the inherent problems (and their causes and effects) associated with unbalanced turbomachinery shafting as a function of increasing shaft rotational speeds are discussed. Included are the design criteria concerning rotor weight differentials for rotors made of different materials that have similar parameters and shafting. The balancing methodology for applications where rotor replaceability is a requirement is also covered. This report is intended for use as a reference when designing, fabricating, and troubleshooting turbomachinery shafting.

Verhoff, Vincent G.↗

NASA NTRS1991

Soft hub for bearingless rotors

Soft hub concepts which allow the direct replacement of articulated rotor systems by bearingless types without any change in controllability or need for reinforcement to the drive shaft and/or transmission/fuselage attachments of the helicopter were studied. Two concepts were analyzed and confirmed for functional and structural feasibility against a design criteria and specifications established for this effort. Both systems are gimballed about a thrust carrying universal elastomeric bearing. One concept includes a set of composite flexures for drive torque transmittal from the shaft to the rotor, and another set (which is changeable) to impart hub tilting stiffness to the rotor system as required to meet the helicopter application. The second concept uses a composite bellows flexure to drive the rotor and to augment the hub stiffness provided by the elastomeric bearing. Each concept was assessed for weight, drag, ROM cost, and number of parts and compared with the production BO-105 hub.

Dixon, Peter G. C.↗

NASA NTRS1993

Optical beam forming techniques for phased array antennas

Conventional phased array antennas using waveguide or coax for signal distribution are impractical for large scale implementation on satellites or spacecraft because they exhibit prohibitively large system size, heavy weight, high attenuation loss, limited bandwidth, sensitivity to electromagnetic interference (EMI) temperature drifts and phase instability. However, optical beam forming systems are smaller, lighter, and more flexible. Three optical beam forming techniques are identified as applicable to large spaceborne phased array antennas. They are (1) the optical fiber replacement of conventional RF phased array distribution and control components, (2) spatial beam forming, and (3) optical beam splitting with integrated quasi-optical components. The optical fiber replacement and the spatial beam forming approaches were pursued by many organizations. Two new optical beam forming architectures are presented. Both architectures involve monolithic integration of the antenna radiating elements with quasi-optical grid detector arrays. The advantages of the grid detector array in the optical process are the higher power handling capability and the dynamic range. One architecture involves a modified version of the original spatial beam forming approach. The basic difference is the spatial light modulator (SLM) device for controlling the aperture field distribution. The original liquid crystal light valve SLM is replaced by an optical shuffling SLM, which was demonstrated for the 'smart pixel' technology. The advantages are the capability of generating the agile beams of a phased array antenna and to provide simultaneous transmit and receive functions. The second architecture considered is the optical beam splitting approach. This architecture involves an alternative amplitude control for each antenna element with an optical beam power divider comprised of mirrors and beam splitters. It also implements the quasi-optical grid phase shifter for phase control and grid amplifier for RF power. The advantages are no SLM is required for this approach, and the complete antenna system is capable of full monolithic integration.

Wu, Te-Kao↗