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At least 919 records · Page 51

Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents

Schistosomiasis is a major human parasitic disease afflicting more than 250 million people, historically treated with chemotherapies praziquantel or oxamniquine. Since oxamniquine is species-specific, killing Schistosoma mansoni but not other schistosome species ( S. haematobium or S. japonicum ) and evidence for drug resistant strains is growing, research efforts have focused on identifying novel approaches. Guided by data from X-ray crystallographic studies and Schistosoma worm killing assays on oxamniquine, our structure-based drug design approach produced a robust structure–activity relationship (SAR) program that identified several new lead compounds with effective worm killing. We report these studies culminated in the discovery of compound 12a , which demonstrated broad-species activity in killing S. mansoni (75%), S. haematobium (40%), and S. japonicum (83%).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Vulnerability Assessments and Resilience Planning at Federal Facilities. Preliminary Synthesis of Project

U.S. government agencies are now directed to assess the vulnerability of their operations and facilities to climate change and to develop adaptation plans to increase their resilience. Specific guidance on methods is still evolving based on the many different available frameworks. Agencies have been experimenting with these frameworks and approaches. This technical paper synthesizes lessons and insights from a series of research case studies conducted by the investigators at facilities of the U.S. Department of Energy and the Department of Defense. The purpose of the paper is to solicit comments and feedback from interested program managers and analysts before final conclusions are published. The paper describes the characteristics of a systematic process for prioritizing needs for adaptation planning at individual facilities and examines requirements and methods needed. It then suggests a framework of steps for vulnerability assessments at Federal facilities and elaborates on three sets of methods required for assessments, regardless of the detailed framework used. In a concluding section, the paper suggests a roadmap to further develop methods to support agencies in preparing for climate change. The case studies point to several preliminary conclusions; (1) Vulnerability assessments are needed to translate potential changes in climate exposure to estimates of impacts and evaluation of their significance for operations and mission attainment, in other words into information that is related to and useful in ongoing planning, management, and decision-making processes; (2) To increase the relevance and utility of vulnerability assessments to site personnel, the assessment process needs to emphasize the characteristics of the site infrastructure, not just climate change; (3) A multi-tiered framework that includes screening, vulnerability assessments at the most vulnerable installations, and adaptation design will efficiently target high-risk sites and infrastructure; (4) Vulnerability assessments can be connected to efforts to improve facility resilience to motivate participation; and (5) Efficient, scalable methods for vulnerability assessment can be developed, but additional case studies and evaluation are required.

54 ENVIRONMENTAL SCIENCES↗

Program for Analysis and Resizing of Structures

Program for Analysis and Resizing of Structures (PARS) determines optimum resizing of structures subject to stress, displacement, and flutter constraints. Is an efficient code for sizing large- or small-scale finite-element models in presence of strength, thermal, and aeroelastic constraints with minimum and maximum bounds on structural dimensions. PARS is composed of individual processors that are executed in a logical sequence to perform analysis or synthesis.

Haftka, R. T.↗

Fischer-Tropsch Catalyst for Aviation Fuel Production

As the oil supply declines, there is a greater need for cleaner alternative fuels. There will undoubtedly be a shift from crude oil to non-petroleum sources as a feedstock for aviation (and other transportation) fuels. The Fischer-Tropsch process uses a gas mixture of carbon monoxide and hydrogen which is converted into various liquid hydrocarbons; this versatile gas-to-liquid technology produces a complex product stream of paraffins, olefins, and oxygenated compounds such as alcohols and aldehydes. The Fischer-Tropsch process can produce a cleaner diesel oil fraction with a high cetane number (typically above 70) without any sulfur and aromatic compounds. It is most commonly catalyzed by cobalt supported on alumina, silica, or titania or unsupported alloyed iron powders. Cobalt is typically used more often than iron, in that cobalt is a longer-active catalyst, has lower water-gas shift activity, and lower yield of modified products. Promoters are valuable in improving Fischer-Tropsch catalyst as they can increase cobalt oxide dispersion, enhance the reduction of cobalt oxide to the active metal phase, stabilize a high metal surface area, and improve mechanical properties. Our goal is to build up the specificity of the Fischer-Tropsch catalyst while adding less-costly transition metals as promoters; the more common promoters used in Fischer-Tropsch synthesis are rhenium, platinum, and ruthenium. In this report we will describe our preliminary efforts to design and produce catalyst materials to achieve our goal of preferentially producing C8 to C18 paraffin compounds in the NASA Glenn Research Center Gas-To-Liquid processing plant. Efforts at NASA Glenn Research Center for producing green fuels using non-petroleum feedstocks support both the Sub-sonic Fixed Wing program of Fundamental Aeronautics and the In Situ Resource Utilization program of the Exploration Technology Development and Demonstration program.

deLaRee, Ana B.↗

Fischer-Tropsch Catalyst for Aviation Fuel Production

As the oil supply declines, there is a greater need for cleaner alternative fuels. There will undoubtedly be a shift from crude oil to nonpetroleum sources as a feedstock for aviation (and other transportation) fuels. The Fischer-Tropsch process uses a gas mixture of carbon monoxide and hydrogen which is converted into various liquid hydrocarbons; this versatile gas-to-liquid technology produces a complex product stream of paraffins, olefins, and oxygenated compounds such as alcohols and aldehydes. The Fischer-Tropsch process can produce a cleaner diesel oil fraction with a high cetane number (typically above 70) without any sulfur and aromatic compounds. It is most commonly catalyzed by cobalt supported on alumina, silica, or titania or unsupported alloyed iron powders. Cobalt is typically used more often than iron, in that cobalt is a longer-active catalyst, has lower water-gas shift activity, and lower yield of modified products. Promoters are valuable in improving Fischer-Tropsch catalyst as they can increase cobalt oxide dispersion, enhance the reduction of cobalt oxide to the active metal phase, stabilize a high metal surface area, and improve mechanical properties. Our goal is to build up the specificity of the Fischer-Tropsch catalyst while adding less-costly transition metals as promoters; the more common promoters used in Fischer-Tropsch synthesis are rhenium, platinum, and ruthenium. In this report we will describe our preliminary efforts to design and produce catalyst materials to achieve our goal of preferentially producing C8 to C18 paraffin compounds in the NASA Glenn Research Center Gas-To-Liquid processing plant. Efforts at NASA Glenn Research Center for producing green fuels using non-petroleum feedstocks support both the Sub-sonic Fixed Wing program of Fundamental Aeronautics and the In Situ Resource Utilization program of the Exploration Technology Development and Demonstration program.

DeLaRee, Ana B.↗

Photovoltaic Inverter Controllers Seeking AC Optimal Power Flow Solutions

This paper considers future distribution networks featuring inverter-interfaced photovoltaic (PV) systems, and addresses the synthesis of feedback controllers that seek real- and reactive-power inverter setpoints corresponding to AC optimal power flow (OPF) solutions. The objective is to bridge the temporal gap between long-term system optimization and real-time inverter control, and enable seamless PV-owner participation without compromising system efficiency and stability. The design of the controllers is grounded on a dual ..epsilon..-subgradient method, while semidefinite programming relaxations are advocated to bypass the non-convexity of AC OPF formulations. Global convergence of inverter output powers is analytically established for diminishing stepsize rules for cases where: i) computational limits dictate asynchronous updates of the controller signals, and ii) inverter reference inputs may be updated at a faster rate than the power-output settling time.

14 SOLAR ENERGY↗

Artificial Intelligence Transforming Post-Translational Modification Research

Post-Translational Modifications (PTMs) are covalent changes to amino acids that occur after protein synthesis, including covalent modifications on side chains and peptide backbones. Many PTMs profoundly impact cellular and molecular functions and structures, and their significance extends to evolutionary studies as well. In light of these implications, we have explored how artificial intelligence (AI) can be utilized in researching PTMs. Initially, rationales for adopting AI and its advantages in understanding the functions of PTMs are discussed. Then, various deep learning architectures and programs, including recent applications of language models, for predicting PTM sites on proteins and the regulatory functions of these PTMs are compared. Finally, our high-throughput PTM-data-generation pipeline, which formats data suitably for AI training and predictions is described. We hope this review illuminates areas where future AI models on PTMs can be improved, thereby contributing to the field of PTM bioengineering.

59 BASIC BIOLOGICAL SCIENCES↗

Further development of chemical vapor deposition process for production of large diameter carbon-base monofilaments

The development of large diameter carbon-base monofilament in the 50 micron to 250 micron diameter range using the chemical vapor deposition process is described. The object of this program was to determine the critical process variables which control monofilament strength, monofilament modulus, and monofilament diameter. It was confirmed that wide scatter in the carbon substrate strength is primarily responsible for the scatter in the monofilament strength. It was also shown through etching experiments that defective substrate surface conditions which can induce low strength modular growth in the monofilament layers are best controlled by processing improvements during the synthesis of the substrate. Modulus was found to be linearily proportional to monofilament boron content. Filament modulus was increased to above 27.8MN/sq cm but only by a considerable increase in monofilament boron content to 60 wt. % or more. Monofilament diameter depended upon dwell time in the synthesis apparatus. A monofilament was prepared using these findings which had the combined properties of a mean U.T.S. of 398,000 N/sq cm, a modulus of 18.9 MN/sq cm (24,000,000 psi), and a diameter of 145 microns. Highest measured strength for this fiber was 451,000 N/sq cm (645,000 psi).

Hough, R. L.↗

Indirect synthesis of multidegree-of-freedom transient systems

The indirect synthesis method is developed and shown to be capable of leading a near-optimal design of multidegree-of-freedom and multidesign-element transient nonlinear dynamical systems. The basis of the approach is to select the open design parameters such that the response of the portion of the system being designed approximates the limiting performances solution. The limiting performance problem can be formulated as one of linear programming by replacing all portions of the system subject to transient disturbances by control forces and supposing that the remaining portions are linear as are the overall kinematic constraints. One then selects the design parameters that respond most closely to the limiting performance solution, which can be achieved by unconstrained curve-fitting techniques.

Chen, Y. H.↗

Overview of Ka-band communications technology requirements for the space exploration initiative

In the Space Exploration Initiative, Ka-band frequencies are likely to carry the bulk of the communications traffic both in the vicinity of and on the return links from the moon and Mars. The four exploration architectures identified by the Synthesis Group are examined and Ka-band technology requirements to meet the data traffic needs and schedule are identified. Specific Ka-band technology requirements identified are: transmitters - 0.5 to 200 W with high efficiency; antennas - 5m and 9m diameter, with multiple beams and/or scanning beams; and spacecraft receivers - noise figure of 2 dB. For each component, the current state of technology is assessed and needed technology development programs are identified. It is concluded that to meet the schedules of lunar and Mars precursor missions beginning in approximately the year 2000, aggressive technology development and advanced development programs are required immediately for Ka-band communications systems components. Additionally, the greater data transmission rates for the cargo and piloted phases of the exploration program require further Ka-band communications technology developments targeted for operations beginning in about 2010.

Miller, Edward F.↗

A Deformed Geometry Synthesis Technique for Determining Stacking and Cryogenically Induced Preloads for the Space Launch System

The Space Launch System (SLS) stacking and Core Stage (CS) fueling induce significant preloads that contribute to the liftoff pad separation “twang”. To accurately capture this, an approach is required that can replicate the physics of all SLS physical stacking steps, CS cryogenic shrinkage, associated geometric nonlinearities, and the transient behavior and decay of the preloads with changing boundary conditions as the vehicle separates from the pad. The Deformed Geometry Synthesis (DGS) approach presented here satisfies the above requirements. DGS determines induced preloads by modeling components in their deformed geometry states and then enforcing compatibility by closing the resulting “deadbands”. DGS seamlessly integrates into the multibody modal synthesis framework and does not require the use of artificial external loads to enforce preloads or post-processing steps to remove their influence. Since DGS iterates to solve for the deformed state inclusive of geometric nonlinearities, running linearized parametrics to exercise different potential orientations of ball jointed struts that connect the CS to Boosters for cryo-shrinkage analyses is entirely avoided. Relative to the transient behavior and decay of stacking and cryo-induced preloads with SLS liftoff pad separation, this is an area of considerable interest to the SLS program. To capture this in the most accurate way possible, DGS algorithms are designed to work with Henkel-Mar nonlinear pad separation algorithms which operate on the separating longitudinal and lateral degrees of freedom (DoFs) between the vehicle and the pad. As the separating DoFs release, in whatever manner as dictated by the interface geometries, interface loads and interface flexibilities as well as the external loading on the vehicle, the subject preloads generate a complex twang/decay time-trace as dictated by the physics of the problem. This paper presents DGS numerical verification against the closed-form solution for Timoshenko’s 3 ball-jointed strut preload problem. This problem is then extended by the authors to the geometric nonlinear case where DGS is compared to the Newton-Raphson solution of the nonlinear equations. Next, DGS is utilized to solve the SLS stacking and cryogenic shrinkage coupled loads analyses. Finally, Henkel-Mar pad separation simulations are executed that isolate the impact of the induced preloads’ twang and decay characteristics.

Space Launch System↗

Optimal airframe synthesis for gust loads

An optimization capability for sizing airframe structures that are subjected to a combination of deterministic and random flight loads was established. The random vibration environment introduces the need for selecting a statistical process that best describes the random loads and permits computation of the dynamic response parameters of interest. Furthermore, it requires a formulation of design constraints that would minimize the conservativeness in the design and retain computational viability. The random loads are treated as a stationary, homogeneous process with a Gaussian probability distribution. The formulation of the analysis problem, the structure of the optimization programming system and a representative numerical example are discussed.

Hajela, P.↗

Molecularly Engineered Energy Materials, an Energy Frontier Research Center

Molecularly Engineered Energy Materials (MEEM) was established as an interdisciplinary cutting-edge UCLA-based research center uniquely equipped to attack the challenge of rationally designing, synthesizing and testing revolutionary new energy materials. Our mission was to achieve transformational improvements in the performance of materials via controlling the nano-and mesoscale structure using selectively designed, earth-abundant, inexpensive molecular building blocks. MEEM has focused on materials that are inherently abundant, can be easily assembled from intelligently designed building blocks (molecules, nanoparticles), and have the potential to deliver transformative economic benefits in comparison with the current crystalline-and polycrystalline-based energy technologies. MEEM addressed basic science issues related to the fundamental mechanisms of carrier generation, energy conversion, as well as transport and storage of charge and mass in tunable, architectonically complex materials. Fundamental understanding of these processes will enable rational design, efficient synthesis and effective deployment of novel three-dimensional material architectures for energy applications. Three interrelated research directions were initially identified where these novel architectures hold great promise for high-reward research: solar energy generation, electrochemical energy storage, and materials for CO 2 capture. Of these, the first two remained throughout the project performance period, while carbon capture was been phased out in consultation and with approval from BES program manager.

01 COAL, LIGNITE, AND PEAT↗

Design and Synthesis of Materials with High Capacities for Hydrogen Physisorption

Slit pore or planar geometries are the optimal morphology for adsorbents. Our initial effort was to explore single layer graphene as the ideal platform for adsorbents. As literature processes for graphene synthesis proved unreliable in generating structures of relevance, we concentrated our efforts on metal functionalization in order to enhance the normally modest 4-6 kJ/mole typical of carbons. The results of interest through this effort are the 32-36 g/l volume densities projected for 100 bar pressure for Cu modified material at 77K. Modest material compression would improve these values to densities comparable to 700 bar compressed gas tanks. Thermal Program Desorption (TPD) results from the same metal modified material showed hydrogen release over two temperature ranges. The initial range is 100 to 190 K from normally physisorbed gas while chemisorbed hydrogen from the Cu surface showed desorption starting at 300 K. This work suggests a pathway toward higher temperature utility based on both physisorption and chemisorption phenomena. Chemisorption was validated by observing isotope exchange with deuterium.

08 HYDROGEN↗

Combining analysis with optimization at Langley Research Center - An evolutionary process

Analytical and computational advances, at Langely Research Center (La RC), contributing to the evolution of computer programs combining analysis and optimization are presented, namely, strength sizing, concurrent strength and flutter sizing, and general optimization. Current work on a software system which executes the analysis and optimization in a sequential rather than concurrent mode is then described, as a step toward the long-term goal at La RC of developing the methodology for such systems. The software system is designated Enginering Analysis Language (EAL)/Programming Structural Synthesis System (PR)SSS), and work is being done on the incorporation of PROSSS into EAL. EAL language can perform most FORTRAN operations, including testing, branching, and looping, and its data base system can easily be accessed by any processor using FORTRAN callable utility subroutines. Some numerical results showing the accuracy of EAL/PROSSS are given.

Rogers, J. L., Jr.↗

Mars Science Laboratory CHIMRA: A Device for Processing Powdered Martian Samples

The CHIMRA is an extraterrestrial sample acquisition and processing device for the Mars Science Laboratory that emphasizes robustness and adaptability through design configuration. This work reviews the guidelines utilized to invent the initial CHIMRA and the strategy employed in advancing the design; these principles will be discussed in relation to both the final CHIMRA design and similar future devices. The computational synthesis necessary to mature a boxed-in impact-generating mechanism will be presented alongside a detailed mechanism description. Results from the development testing required to advance the design for a highly-loaded, long-life and high-speed bearing application will be presented. Lessons learned during the assembly and testing of this subsystem as well as results and lessons from the sample-handling development test program will be reviewed.

Sunshine, Daniel↗

The Size Evolution of Passive Galaxies: Observations From the Wide-Field Camera 3 Early Release Science Program

We present the size evolution of passively evolving galaxies at z approximately 2 identified in Wide-Field Camera 3 imaging from the Early Release Science program. Our sample was constructed using an analog to the passive BzK galaxy selection criterion, which isolates galaxies with little or no ongoing star formation at z greater than approximately 1.5. We identify 30 galaxies in approximately 40 arcmin(sup 2) to H less than 25 mag. By fitting the 10-band Hubble Space Telescope photometry from 0.22 micrometers less than approximately lambda (sub obs) 1.6 micrometers with stellar population synthesis models, we simultaneously determine photometric redshift, stellar mass, and a bevy of other population parameters. Based on the six galaxies with published spectroscopic redshifts, we estimate a typical redshift uncertainty of approximately 0.033(1+z).We determine effective radii from Sersic profile fits to the H-band image using an empirical point-spread function. By supplementing our data with published samples, we propose a mass-dependent size evolution model for passively evolving galaxies, where the most massive galaxies (M(sub ∗) approximately 10(sup 11) solar mass) undergo the strongest evolution from z approximately 2 to the present. Parameterizing the size evolution as (1 + z)(sup - alpha), we find a tentative scaling of alpha approximately equals (−0.6 plus or minus 0.7) + (0.9 plus or minus 0.4) log(M(sub ∗)/10(sup 9 solar mass), where the relatively large uncertainties reflect the poor sampling in stellar mass due to the low numbers of highredshift systems. We discuss the implications of this result for the redshift evolution of the M(sub ∗)-R(sub e) relation for red galaxies.

fundamental parameters↗

Simulation for Prediction of Entry Article Demise (SPEAD): An Analysis Tool for Spacecraft Safety Analysis and Ascent/Reentry Risk Assessment

For the purpose of performing safety analysis and risk assessment for a potential off-nominal atmospheric reentry resulting in vehicle breakup, a synthesis of trajectory propagation coupled with thermal analysis and the evaluation of node failure is required to predict the sequence of events, the timeline, and the progressive demise of spacecraft components. To provide this capability, the Simulation for Prediction of Entry Article Demise (SPEAD) analysis tool was developed. The software and methodology have been validated against actual flights, telemetry data, and validated software, and safety/risk analyses were performed for various programs using SPEAD. This report discusses the capabilities, modeling, validation, and application of the SPEAD analysis tool.

Ling, Lisa↗