Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach
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Mission-oriented requirements for updating MIL-H-8501: Calspan proposed structure and rationale
This report documents the effort by Arvin/Calspan Corporation to formulate a revision of MIL-H-8501A in terms of Mission-Oriented Flying Qualities Requirements for Military Rotorcraft. Emphasis is placed on development of a specification structure which will permit addressing Operational Missions and Flight Phases, Flight Regions, Classification of Required Operational Capability, Categorization of Flight Phases, and Levels of Flying Qualities. A number of definitions is established to permit addressing the rotorcraft state, flight envelopes, environments, and the conditions under which degraded flying qualities are permitted. Tentative requirements are drafted for Required Operational Capability Class 1. Also included is a Background Information and Users Guide for the draft specification structure proposed for the MIL-H-8501A revision. The report also contains a discussion of critical data gaps and attempts to prioritize these data gaps and to suggest experiments that should be performed to generate data needed to support formulation of quantitative design criteria for the additional Operational Capability Classes 2, 3, and 4.
Chalk, C. R.↗
A 100 kW-Class Technology Demonstrator for Space Solar Power
A first step in the development of solar power from space is the flight demonstration of critical technologies. These fundamental technologies include efficient solar power collection and generation, power management and distribution, and thermal management. In addition, the integration and utilization of these technologies into a viable satellite bus could provide an energy-rich platform for a portfolio of payload experiments such as wireless power transmission (WPT). This paper presents the preliminary design of a concept for a 100 kW-class free-flying platform suitable for flight demonstration of technology experiments. Recent space solar power (SSP) studies by NASA have taken a stepping stones approach that lead to the gigawatt systems necessary to cost-effectively deliver power from space. These steps start with a 100 kW-class satellite, leading to a 500 kW and then a 1 MW-class platform. Later steps develop a 100 MW bus that could eventually lead to a 1-2 GW pilot plant for SSP. Our studies have shown that a modular approach is cost effective. Modular designs include individual laser-power-beaming satellites that fly in constellations or that are autonomously assembled into larger structures at geosynchronous orbit (GEO). Microwave power-beamed approaches are also modularized into large numbers of identical units of solar arrays, power converters, or supporting structures for arrays and microwave transmitting antennas. A cost-effective approach to launching these modular units is to use existing Earth-to-orbit (ETO) launch systems, in which the modules are dropped into low Earth orbit (LEO) and then the modules perform their own orbit transfer to GEO using expendable solar arrays to power solar electric thrusters. At GEO, the modules either rendezvous and are assembled robotically into larger platforms, or are deployed into constellations of identical laser power-beaming satellites. Since solar electric propulsion by the modules is cost-effective for both self-transport of the modules from LEO to GEO, and for on-orbit stationkeeping and repositioning capability during the satellite’s lifetime, this technology is also critical in technology development for SSP. The 100 kW-class technology demonstrator will utilize advanced solar power collection and generation technologies, power management and distribution, advanced thermal management, and solar electric propulsion. State-of-the-art solar concentrators, highly efficient multi-junction solar cells, integrated thermal management on the arrays, and innovative deployable structure design and packaging make the 100 kW satellite feasible for launch on one existing launch vehicle. Early SSP studies showed that a major percentage of the on-orbit mass for power-beaming satellites was from massive power converters at the solar arrays, at the bus, at the power transmitter, or at combinations of these locations. Higher voltage mays and power management and distribution (PMAD) systems reduce or eliminate the need for many of these massive power converters, and could enable direct-drive of high-voltage solar electric thrusters. Lightweight, highly efficient thermal management systems are a critical technology that must be developed and flown for SSP feasibility. Large amounts of power on satellites imply that large amounts of waste heat will need to be managed. In addition, several of the more innovative lightweight configurations proposed for SSP satellites take advantage of solar concentrators that are intractable without advanced thermal management technologies for the solar arrays. These thermal management systems include efficient interfaces with the WPT systems or other high-power technology experiments, lightweight deployable radiators that can be easily integrated into satellite buses, and efficient reliable thermal distribution systems that can pipe heat from the technology experiments to the radiators. In addition to demonstrating the integration and use of these mission-critical technologies, the 100 kw-class satellite will provide a large experiment deck for a portfolio of technology experiments. Current plans for this technology demonstrator allow 2000 kg of payload capability and up to 100 kW of power. The technology experiments could include one or more wireless power transmission demonstrations, either to the Earth’s surface or to a suitable space-based receiver. Technology experiments to quantify the on-orbit performance of critical technologies for SSP or space exploration are welcomed. In addition, the technology experiments provide an opportunity for international cooperation, to advance technology readiness levels of SSP technologies that require flight demonstration. This paper will present the preliminary design for a 100 kW solar-powered satellite and a variety of technology experiments that may be suitable for flight demonstration. In addition, a space-to-Earth-surface WPT experiment will be discussed.
Connie Carrington↗
Identification of the I38T PA Substitution as a Resistance Marker for Next-Generation Influenza Virus Endonuclease Inhibitors
ABSTRACT The clinical severity and annual occurrence of influenza virus epidemics, combined with the availability of just a single class of antivirals to treat infections, underscores the urgent need to develop new anti-influenza drugs. The endonuclease activity within the viral acidic polymerase (PA) protein is an attractive target for drug discovery due to the critical role it plays in viral gene transcription. RO-7 is a next-generation PA endonuclease inhibitor of influenza A and B viruses, but its drug resistance potential is unknown. Through serial passage of influenza A(H1N1) viruses in MDCK cells under selective pressure of RO-7, we identified an I38T substitution within the PA endonuclease domain that conferred in vitro resistance to RO-7 (up to a 287-fold change in 50% effective concentration [EC 50 ]). I38T emerged between 5 and 10 passages, and when introduced into recombinant influenza A(H1N1) viruses, alone conferred RO-7 resistance (up to an 81-fold change in EC 50 ). Cocrystal structures of mutant and wild-type endonuclease domains with RO-7 provided the structural basis of resistance, where a key hydrophobic interaction between RO-7 and the Ile38 side chain is compromised when mutated to the polar threonine. While Ile38 does not have a crucial role in coordinating the endonuclease active site, the switch to threonine does affect the polymerase activity of some viruses and influences RO-7 affinity for the PA N target (i.e., the ≈200-residue N-terminal domain of PA). However, the change does not lead to a complete loss of replication activity in vitro . Our results predict that RO-7-resistant influenza viruses carrying the I38T substitution may emerge under treatment. This should be taken into consideration for clinical surveillance and in refinement of these drugs. IMPORTANCE The effectiveness of antiviral drugs can be severely compromised by the emergence of resistant viruses. Therefore, determination of the mechanisms by which viruses become resistant is critical for drug development and clinical use. RO-7 is a compound that potently inhibits influenza virus replication and belongs to a new class of drugs in late-stage clinical trials for treatment of influenza virus infection. Here we demonstrate that a single amino acid change acquired under prolonged virus exposure to RO-7 renders influenza viruses significantly less susceptible to its inhibitory effects. We have discovered how the mutation can simultaneously interfere with drug activity and still maintain efficient virus replication. These findings have important implications for the development of more effective derivatives of RO-7-like drugs and provide guidance for how to monitor the emergence of resistance.
Jones, Jeremy C.↗
Closed hierarchies and non-equilibrium steady states of driven systems
We present a class of tractable non-equilibrium dynamical quantum systems which includes combinations of injection, detection and extraction of particles interspersed by unitary evolution. We show how such operations generate a hierarchy of equations tying lower correlation functions with higher order ones. The hierarchy closes for particular choices of measurements and leads to a rich class of evolutions whose long time behavior can be simulated efficiently. In particular, we use the method to describe the dynamics of current generation through a generalized quantum exclusion process, and exhibit an explicit formula for the long time energy distribution in the limit of weak driving.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
MSR Proliferation Resistance and Physical Protection White Paper
This document represents the status of Proliferation Resistance and Physical Protection (PR&PP) characteristics for the Molten Salt Reactor designs selected by the Generation IV International Forum (GIF) Molten Salt Reactor (MSR) provisional System Steering Committee (pSSC) as representatives of three broad classes of MSRs. The three classes of MSRs are: (1) Liquid-fueled with integrated salt processing, (2) Liquid-fueled without integrated salt processing, (3) Solid-fueled with salt coolant. The intent is to generate preliminary information about the PR&PP merits of the MSR Reactor Technology and to provide insights for optimizing their PR&PP performance for the benefit of MSR system designers. It updates the MSR analysis published in the 2011 report “Proliferation Resistance and Physical Protection of the Six Generation IV Nuclear Energy Systems”, prepared Jointly by the Proliferation Resistance and Physical Protection Working Group (PRPPWG) and the System Steering Committees of the Generation IV International Forum, taking into account the evolution of both the systems and the GIF R&D activities since its publication. The document, prepared jointly by the GIF PRPPWG and the GIF MSR pSSC, follows the high-level paradigm of the GIF Proliferation Resistance and Physical Protection Evaluation Methodology to investigate the Proliferation Resistance and Physical Protection features of the GIF MSR representative designs. For PR, the document analyses and discusses the proliferation resistance aspects in terms of robustness against State-based threats associated with diversion of materials, misuse of facilities, breakout scenarios, and production in clandestine facilities. Similarly, for physical protection, the document discusses the robustness against theft of material and sabotage by non-State actors.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Detector R&D needs for the next generation $e^+e^-$ collider
The 2021 Snowmass Energy Frontier panel wrote in its final report "The realization of a Higgs factory will require an immediate, vigorous and targeted detector R&D program". Both linear and circular $e^+e^-$ collider efforts have developed a conceptual design for their detectors and are aggressively pursuing a path to formalize these detector concepts. The U.S. has world-class expertise in particle detectors, and is eager to play a leading role in the next generation $e^+e^-$ collider, currently slated to become operational in the 2040s. It is urgent that the U.S. organize its efforts to provide leadership and make significant contributions in detector R&D. These investments are necessary to build and retain the U.S. expertise in detector R&D and future projects, enable significant contributions during the construction phase and maintain its leadership in the Energy Frontier regardless of the choice of the collider project. In this document, we discuss areas where the U.S. can and must play a leading role in the conceptual design and R&D for detectors for $e^+e^-$ colliders.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
FY25 status report on the addition of candidate materials in Class B Code Case
This report provides the time-dependent allowable stress calculation strategy leveraging the limited creep rupture tests data generated to support the allowable stress for 100,000 hours in American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code (BPVC), Section II, Part D. A variable confidence index procedure to extrapolate material properties to support 500,000 hours design life is discussed. Time-dependent allowable stresses for Class B component design and analysis are presented for Grade 1 and Grade 2 of Alloy 625. The presented data extrapolation and allowable stress calculation method will support new material addition using limited creep rupture data in the new ASME Boiler and BPVC, Section III, Division 5, Class B rules.
Part D↗
Catalytic Hydrogenation of a Ruthenium Carbonyl to Formyl Enabled by Metal–Ligand Cooperation
Metal formyl complexes are critical intermediates in the reduction of CO to valuable products such as methanol and higher alcohols/hydrocarbons, yet examples of formyl generation via the catalytic hydrogenation of transition metal carbonyl complexes under mild conditions are lacking. The catalytic hydrogenation of a ruthenium carbonyl complex with H 2 to produce a formyl complex is reported here. Two classes of hydrogenation catalysts were compared: bis(diphosphine)-ligated complexes that proceed via termolecular H 2 splitting with an external base and pincer-ligated complexes that proceed via an H 2 splitting mechanism involving metal–ligand cooperativity. The hydride transfer and H 2 splitting steps were evaluated for both classes of catalysts, revealing advantages for catalysts that utilize metal–ligand cooperativity and elucidating conditions to promote formyl generation. Only the pincer-ligated Ir and Ru complexes capable of reacting via pathways involving metal–ligand cooperativity were suitable for catalysis. Using 1–10 mol % of the catalysts (PNP)Ir(H) 2 and (HPNP)Ru(H) 2 (CO) (PNP = ( i Pr 2 PC 2 H 4 ) 2 N – ), which use metal–ligand cooperation to activate H 2 , up to 10 turnovers or up to 71% yield were achieved for the conversion of [Ru(bpy) 2 (CO) 2 ] 2+ (bpy = 2,2′-bipyridine) to the formyl complex [Ru(bpy) 2 (CO)(CHO)] + . The Lewis acid B(C 6 F 5 ) 3 was required as an additive to achieve high yields of the formyl complex using (HPNP)Ru(H) 2 (CO) as a catalyst. In conclusion, the catalytic route avoids the use of expensive stoichiometric reagents, such as borohydride, instead generating metal formyls that are key intermediates in CO reduction schemes with H 2 gas.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Doclet To Synthesize UML
The RoseDoclet computer program extends the capability of Java doclet software to automatically synthesize Unified Modeling Language (UML) content from Java language source code. [Doclets are Java-language programs that use the doclet application programming interface (API) to specify the content and format of the output of Javadoc. Javadoc is a program, originally designed to generate API documentation from Java source code, now also useful as an extensible engine for processing Java source code.] RoseDoclet takes advantage of Javadoc comments and tags already in the source code to produce a UML model of that code. RoseDoclet applies the doclet API to create a doclet passed to Javadoc. The Javadoc engine applies the doclet to the source code, emitting the output format specified by the doclet. RoseDoclet emits a Rose model file and populates it with fully documented packages, classes, methods, variables, and class diagrams identified in the source code. The way in which UML models are generated can be controlled by use of new Javadoc comment tags that RoseDoclet provides. The advantage of using RoseDoclet is that Javadoc documentation becomes leveraged for two purposes: documenting the as-built API and keeping the design documentation up to date.
Barry, Matthew R.↗
Evaluation of β-Amino Acid Replacements in Protein Loops: Effects on Conformational Stability and Structure
Abstract not provided
Mortenson, David E.↗
Domain-Specific Type-Safe APIs for Hierarchical Scientific Data with Modern C++
General-purpose library application programming interfaces (APIs) for self-describing hierarchical scientific data storage, such as the HDF5 and NetCDF libraries, are traditionally of runtime nature. Runtime errors for entry existence and data types are typically caught later in the development process of higher-level application-specific APIs. In this paper, we propose exploiting modern C++ metaprogramming features to add compile-time type-safety to improve the interaction with a well-defined metadata-rich scientific schema in domain-specific hierarchical datasets. We tackle two aspects of common use: (i) direct data access, (ii) flexible “in-memory” index models for efficient search and data processing. The proposed APIs use C++17’s template type auto deduction features, C++11’s enum class for type-safety and C-style preprocessor macros for generative templated code. We showcase the pros and cons of our initial work on the standard NeXus schema used for annotating and storing experimental neutron scattering data at several facilities around the world on top of HDF5. Extendable compile-time type-safe APIs are a desirable feature that could be indexed by any modern integrated development environment (IDE). Hence, such APIs can help ease the learning curve for domain scientists using a less error-prone software interaction to enhance the findability of their data without resorting to a domain-specific language (DSL).
Godoy, William↗
Assessment of wafer scale MoS 2 atomic layers grown by metal–organic chemical vapor deposition using organo-metal, organo-sulfide, and H 2 S precursors
Transition Metal Dichalcogenides (TMDs) are a unique class of materials that exhibit attractive electrical and optical properties which have generated significant interest for applications in microelectronics, optoelectronics, energy storage, and sensing. Considering the potential of these materials to impact such applications, it is crucial to develop a reliable and scalable synthesis process that is compatible with modern industrial manufacturing methods. Metal–organic chemical vapor deposition (MOCVD) offers an ideal solution to produce TMDs, due to its compatibility with large-scale production, precise layer control, and high material purity. Optimization of MOCVD protocols is necessary for effective TMD synthesis and integration into mainstream technologies. Additionally, improvements in metrology are necessary to measure the quality of the fabricated samples more accurately. In this work, we study MOCVD of wafer-scale molybdenum disulfide (MoS 2 ) utilizing two common chalcogen precursors, H 2 S and DTBS. We then develop a metrology platform for wafer scale samples quality assessment. For this, the coalesced films were characterized using Raman spectroscopy, atomic force microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and Kelvin probe force microscopy. We then correlate the structural analysis of these grown films with electrical performance by using aerosol jet printing to fabricate van der Pauw test structures and assess sheet resistance.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Common origin of warm dark matter and dark radiation
We consider a cosmological scenario where a relativistic particle and a stable massive particle are simultaneously produced from the decay of a late-decaying particle after Big-Bang Nucleosynthesis but before matter-radiation equality. The relativistic and massive particles behave as dark radiation and warm dark matter, respectively. Due to a common origin, the warmness and abundances are closely related. We refer to the models that lead to such a scenario as Common Origin of Warm and Relativistic Decay Products (COWaRD). We show that COWaRD predicts a correlation between the amount of dark radiation and suppression of the large scale structure, which can be tested in future precision cosmology observations. Furthermore, we demonstrate that COWaRD is realized, as an example, in a class of supersymmetric axion models and that future observations by the next generation Cosmic Microwave Background, Large Scale Structure, and 21-cm surveys can reveal the structure of the theory.
cosmology of theories beyond the SM↗
Endogenous and asymmetric magnetic reconnection with associated processes of relevance to fusion burning plasmas
We report an endogenous magnetic reconnection process is characterized by a driving factor that lays within the layer where a drastic change of magnetic field topology occurs. This kind of process is shown to take place in the presence of an electron temperature gradient in a well-confined plasma where, referring to quasi-collisionless regimes, the resulting electron temperature fluctuations can be anisotropic. Then a class of (radially) localized reconnecting modes is identified. These involve a transverse generated field $\tilde{B}_x$ of odd parity (as a function of the radial variable), and have finite (phase) velocities of propagation contrary to commonly considered reconnecting modes. The widths of the relevant reconnection layers remain significant even when large macroscopic distances are considered. Given that there are plasmas in the Universe with considerable electron thermal energy contents, these features can be relied upon in order to produce magnetic field generation, or conversion of magnetic energy into particle energy when the coupling of the localized odd modes to extended even modes can be significant. In any case, the resulting magnetic islands are not symmetric. With their excitation these modes can extract momentum from the main body of the plasma column which should recoil in the opposite direction. The excitation of antisymmetric endogenous modes is shown to be relevant to the electron temperature heating due to the reaction products in a fusion burning plasma as, in this case, the longitudinal thermal conductivity on selected rational magnetic surfaces can be decreased, relative to its collisional value, by the effects of reconnection. This kind of steepening is proposed to have a role in enhancing the growth rate of the instability involved in disruption events of the plasma column. The best agreement between theory and experiments concerning the onset of magnetic reconnection is (probably) represented by the theory of the internal kink mode. The observed accelerated reconnection rate following the onset is suggested as being explained by the formation of a relatively large magnetic island with a local steepening of the electron temperature gradient. A new kind of odd 'thermonuclear heating' mode associated with symmetric reconnection is identified.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Zn 2+ -Inducible Expression Platform for Synechococcus sp. Strain PCC 7002 Based on the smtA Promoter/Operator and smtB Repressor
Synechococcus sp. strain PCC 7002 has been gaining significance as both a model system for photosynthesis research and for industrial applications. Until recently, the genetic toolbox for this model cyanobacterium was rather limited and relied primarily on tools that only allowed constitutive gene expression. This work describes a two-plasmid, Zn 2+ -inducible expression platform that is coupled with a zurA mutation, providing enhanced Zn 2+ uptake. The control elements are based on the metal homeostasis system of a class II metallothionein gene ( smtA 7942 ) and its cognate SmtB 7942 repressor from Synechococcus elongatus strain PCC 7942. Under optimal induction conditions, yellow fluorescent protein (YFP) levels were about half of those obtained with the strong, constitutive phycocyanin ( cpcBA 6803 ) promoter of Synechocystis sp. strain PCC 6803. This metal-inducible expression system in Synechococcus sp. strain PCC 7002 allowed the titratable gene expression of YFP that was up to 19-fold greater than the background level. This system was utilized successfully to control the expression of the Drosophila melanogaster β-carotene 15,15'-dioxygenase, NinaB, which is toxic when constitutively expressed from a strong promoter in Synechococcus sp. strain PCC 7002. Together, these properties establish this metal-inducible system as an additional useful tool that is capable of controlling gene expression for applications ranging from basic research to synthetic biology in Synechococcus sp. strain PCC 7002. IMPORTANCE This is the first metal-responsive expression system in cyanobacteria, to our knowledge, that does not exhibit low sensitivity for induction, which is one of the major hurdles for utilizing this class of genetic tools. In addition, high levels of expression can be generated that approximate those of established constitutive systems, with the added advantage of titratable control. Together, these properties establish this Zn 2+ -inducible system, which is based on the smtA 7942 operator/promoter and smtB 7942 repressor, as a versatile gene expression platform that expands the genetic toolbox of Synechococcus sp. strain PCC 7002.
59 BASIC BIOLOGICAL SCIENCES↗
On Neural Architectures for Astronomical Time-series Classification with Application to Variable Stars
Despite the utility of neural networks (NNs) for astronomical time-series classification, the proliferation of learning architectures applied to diverse data sets has thus far hampered a direct intercomparison of different approaches. Here we perform the first comprehensive study of variants of NN-based learning and inference for astronomical time series, aiming to provide the community with an overview on relative performance and, hopefully, a set of best-in-class choices for practical implementations. In both supervised and self-supervised contexts, we study the effects of different time-series-compatible layer choices, namely the dilated temporal convolutional neural network (dTCNs), long-short term memory NNs, gated recurrent units and temporal convolutional NNs (tCNNs). Additionally, we also study the efficacy and performance of encoder-decoder (i.e., autoencoder) networks compared to direct classification networks, different pathways to include auxiliary (non-time-series) metadata, and different approaches to incorporate multi-passband data (i.e., multiple time series per source). Performance—applied to a sample of 17,604 variable stars (VSs) from the MAssive Compact Halo Objects (MACHO) survey across 10 imbalanced classes—is measured in training convergence time, classification accuracy, reconstruction error, and generated latent variables. We find that networks with recurrent NNs generally outperform dTCNs and, in many scenarios, yield to similar accuracy as tCNNs. In learning time and memory requirements, convolution-based layers perform better. We conclude by discussing the advantages and limitations of deep architectures for VS classification, with a particular eye toward next-generation surveys such as the Legacy Survey of Space and Time, the Roman Space Telescope, and Zwicky Transient Facility.
79 ASTRONOMY AND ASTROPHYSICS↗
Scaling Subspace-Driven Approaches Using Information Fusion
In this work, we seek to exploit the deep structure of multi-modal data to robustly exploit the group subspace distribution of the information using the Convolutional Neural Networks (CNNs) formalism. Upon unfolding the set of subspaces constituting each data modality, and learning their corresponding encoders, an optimized integration of the generated inherent information is carried out to yield a characterization of various classes. Referred to as deep Multimodal Robust Group Subspace Clustering (DRoGSuRe), this approach is compared against the independently developed state-of-the-art approach named Deep Multimodal Subspace Clustering (DMSC). Experiments on different multimodal datasets show that our approach is competitive and more robust in the presence of noise.
Ghanem, Sally↗