Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases
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99 GENERAL AND MISCELLANEOUS↗
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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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Potential and Limitations of the Modal Characterization of a Spacecraft Bus Structure by Means of Active Structure Elements
Theoretical and experimental studies have been performed to investigate the potential and limitations of the modal characterization of a typical spacecraft bus structure by means of active structure elements. The aim of these studies has been test and advance tools for performing an accurate on-orbit modal identification which may be characterized by the availability of a generally very limited test instrumentation, autonomous excitation capabilities by active structure elements and a zero-g environment. The NASA LARC CSI Evolutionary Testbed provided an excellent object for the experimental part of this study program. The main subjects of investigation were: (1) the selection of optimum excitation and measurement to unambiguously identify modes of interest; (2) the applicability of different types of excitation means with focus on active structure elements; and (3) the assessment of the modal identification potential of different types of excitation functions and modal analysis tools. Conventional as well as dedicated modal analysis tools were applied to determine modal parameters and mode shapes. The results will be presented and discussed based on orthogonality checks as well as on suitable indicators for the quality of the acquired modes with respect to modal purity. In particular, the suitability for modal analysis of the acquired frequency response functions as obtained by excitation with active structure elements will be demonstrated with the help of reciprocity checks. Finally, the results will be summarized in a procedure to perform an on-orbit modal identification, including an indication of limitation to be observed.
Grillenbeck, Anton M.↗
Study of structural active cooling and heat sink systems for space shuttle
This technology investigation was conducted to evaluate the feasibility of a number of thermal protection systems (TPS) concepts which are alternate candidates to the space shuttle baseline TPS. Four independent tasks were performed. Task 1 consisted of an in-depth evaluation of active structural cooling of the space shuttle orbiter. In Task 2, heat sink concepts for the booster were studied to identify and postulate solutions for design problems unique to heat sink TPS. Task 3 consisted of a feasibility demonstration test of a phase change material (PCM) incorporated into a reusable surface insulation (RSI) thermal protection system for the shuttle orbiter. In Task 4 the feasibility of heat pipes for stagnation region cooling was studied for the booster and the orbiter. Designs were developed for the orbiter leading edge and used in trade studies of leading edge concepts. At the time this program was initiated, a 2-stage fully reusable shuttle system was envisioned; therefore, the majority of the tasks were focused on the fully reusable system environments. Subsequently, a number of alternate shuttle system approaches, with potential for reduced shuttle system development funding requirements, were proposed. Where practicable, appropriate shifts in emphasis and task scoping were made to reflect these changes.
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Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors
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99 GENERAL AND MISCELLANEOUS↗
Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors
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Gannam, Zachary T.K.↗
Synthesis and Structure–Activity Characterization of a Single-Site MoO 2 Catalytic Center Anchored on Reduced Graphene Oxide
Molecularly derived single-site heterogeneous catalysts can bridge the understanding and performance gaps between conventional homogeneous and heterogeneous catalysis, guiding the rational design of next-generation catalysts. While impressive advances have been made with well-defined oxide supports, the structural complexity of other supports and the nature of the grafted surface species present an intriguing challenge. In this study, single-site Mo(=O) 2 species grafted onto reduced graphene oxide (rGO/MoO 2 ) are characterized by XPS, DRIFTS, powder XRD, N 2 physisorption, NH 3 -TPD, aqueous contact angle, active site poisoning assay, Mo EXAFS, model compound single-crystal XRD, DFT, and catalytic performance. NH 3 -TPD reveals that the anchored MoO 2 moiety is not strongly acidic, while Mo 3d 5/2 XPS assigns the oxidation state as Mo(VI), and XRD shows little rGO periodicity change on MoO 2 grafting. Contact angle analysis shows that MoO 2 grafting consumes rGO surface polar groups, yielding a more hydrophobic surface. The rGO/MoO 2 DRIFTS assigns features at 959 and 927 cm –1 to the symmetric and antisymmetric Mo=O stretching modes, respectively, of an isolated cis-(O=Mo=O) moiety, in agreement with DFT computation. Moreover, the Mo EXAFS rGO/MoO 2 structural data are consistent with isolated (C–O) 2– Mo(=O) 2 species having two Mo=O bonds and two Mo–O bonds at distances of 1.69(3) and 1.90(3) Å, respectively. rGO/MoO 2 is also more active than the previously reported AC/MoO 2 catalyst, with reductive carbonyl coupling TOFs approaching 1.81 × 10 3 h –1 . rGO/MoO 2 is environmentally robust and multiply recyclable with 69 ± 2% of the Mo sites catalytically significant. Altogether, rGO/MoO 2 is a structurally well-defined and versatile single-site Mo(VI) dioxo heterogeneous catalytic system.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Nicotinamide Cofactor Biomimetics: Design and Structure Activity Relationships
Biocatalysis is an attractive methodology due to its sustainable metrics, combined with its vaunted regio-, chemo-, and stereoselectivity. Among biocatalysts, oxidoreductases catalyze redox transformations on a wide variety of substrates and are thus particularly attractive for synthetic applications. Many oxidoreductases depend on nicotinamide-based cofactors; however, the high cost and poor atom economy of such cofactors can negate the advantage of biosynthetic processes. The native cofactors (i.e., NADH or NADPH) can be replaced by nicotinamide cofactor biomimetics (NCBs) to address these issues. Additionally, NCBs can enhance enzyme activity due to structures with expanded redox properties. These capabilities open possibilities for reactivity and biorthogonality. Thus, the field has responded with new NCB structures, including variation in their electronic and molecular recognition properties. This perspective focuses on structure-activity relationships of simple NCBs, including their function, stability, and other properties, along with methods for their regeneration in biosynthesis.
agricultural chemistry↗
Modulating Chemical Environments of Metal–Organic Framework-Supported Molybdenum(VI) Catalysts for Insights into the Structure–Activity Relationship in Cyclohexene Epoxidation
Solid supports are crucial in heterogeneous catalysis due to their profound effects on catalytic activity and selectivity. However, elucidating the specific effects arising from such supports remains challenging. We selected a series of metal–organic frameworks (MOFs) with 8-connected Zr 6 nodes as supports to deposit molybdenum(VI) onto to study the effects of pore environment and topology on the resulting Mo-supported catalysts. As characterized by X-ray absorption spectroscopy (XAS) and single-crystal X-ray diffraction (SCXRD), we modulated the chemical environments of the deposited Mo species. For Mo-NU-1000, the Mo species monodentately bound to the Zr 6 nodes were anchored in the microporous c-pore, but for Mo-NU-1008 they were bound in the mesopore of Mo-NU-1008. Both monodentate and bidentate modes were found in the mesopore of Mo-NU-1200. Cyclohexene epoxidation with H 2 O 2 was probed to evaluate the support effect on catalytic activity and to unveil the resulting structure–activity relationships. SCXRD and XAS studies demonstrated the atomically precise structural differences of the Mo binding motifs over the course of cyclohexene epoxidation. No apparent structural change was observed for Mo-NU-1000, whereas the monodentate mode of Mo species in Mo-NU-1008 and the monodentate and bidentate Mo species in Mo-NU-1200 evolved to a new bidentate mode bound between two adjacent oxygen atoms from the Zr 6 node. This work demonstrates the great advantage of using MOF supports for constructing heterogeneous catalysts with modulated chemical environments of an active species and elucidating structure–activity relationships in the resulting reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Insights into the Structure–Activity Relationship in Aerobic Alcohol Oxidation over a Metal–Organic-Framework-Supported Molybdenum(VI) Catalyst
The understanding of structure–activity relationships at the atomic level has played a profound role in heterogeneous catalysis, providing valuable insights into designing suitable heterogeneous catalysts. However, uncovering the detailed roles of how such active species’ structures affect their catalytic performance remains a challenge owing to the lack of direct structural information on a specific active species. Herein, we deposited molybdenum(VI), an active species in oxidation reactions, on the Zr 6 node of a mesoporous zirconium-based metal–organic framework (MOF) NU-1200, using solvothermal deposition in MOFs (SIM). Due to the high crystallinity of the NU-1200 support, the precise structure of the resulting molybdenum catalyst, Mo-NU-1200, was characterized through single-crystal X-ray diffraction (SCXRD). Two distinct anchoring modes of the molybdenum species were observed: one mode (Mo1), displaying an octahedral geometry, coordinated to the node through one terminal oxygen atom and the other mode (Mo2) coordinated to two adjacent Zr 6 node oxygen atoms in a tetrahedral geometry. To investigate the role of base in the catalytic activity of these Mo centers, we assessed the activity of Mo-NU-1200 for the aerobic oxidation of 4-methoxybenzyl alcohol as a model reaction. The results revealed that Mo-NU-1200 exhibited remarkably higher catalytic reactivity under base-free conditions, while the presence of base inhibited the catalytic reactivity of this species. SCXRD studies revealed that the molybdenum binding motifs (structures of the supported metal on the Zr 6 node in the MOF) changed over the course of the reactions. Following the oxidation without base, both pristine coordination modes (Mo1 and Mo2) evolved into a new coordination mode (Mo3), in which the molybdenum atom coordinated to two adjacent oxygen atoms from the Zr 6 node in an octahedral geometry, while in the presence of base, the pristine Mo1 coordination mode evolved entirely into the pristine Mo2. Here, this study demonstrates the direct observation of an active species’ structural evolution from metal installation to subsequent catalytic reaction. As a result, these subtle structural changes in catalyst binding motifs led to distinct differences in catalytic activities, providing a compelling strategy for elucidating structure–activity relationships.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Need for active structures in future large IR and sub-mm telescopes
The potential of active structures technology for future IR and sub-mm telescopes deployed in space is discussed. A space infrared telescope with an aperture of at least 8 m, operating at about 50 k with surface precision better that 0.5 microns is required for future work in space IR and sub-mm astronomy. Telescope parameters, noise, and sensitivity are discussed. The effects of large scale figure errors are examined and conceptual designs of future space IR and sub-mm telescopes are presented. Possible uses of active structures technology and feedback control in future IR and sub-mm space observatories are suggested.
Rapp, Donald↗
Active structures for use in precision control of large optical systems
This paper discusses the application of active structures technology to the control of precision structures for future space-based astrophysics observatories. The state of the art in active structures is reviewed and technology developments applicable to large optical systems are discussed.
Fanson, James L.↗
A state-of-the-art assessment of active structures
A state-of-the-art assessment of active structures with emphasis towards the applications in aeronautics and space is presented. It is felt that since this technology area is growing at such a rapid pace in many different disciplines, it is not feasible to cover all of the current research but only the relevant work as relates to aeronautics and space. Research in smart actuation materials, smart sensors, and control of smart/intelligent structures is covered. In smart actuation materials, piezoelectric, magnetostrictive, shape memory, electrorheological, and electrostrictive materials are covered. For sensory materials, fiber optics, dielectric loss, and piezoelectric sensors are examined. Applications of embedded sensors and smart sensors are discussed.
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Rational Selection of Transition-Metal Oxide Electrocatalysts from Structure Electronic Structure-Activity Relations: The Role of Defects, Strain, and Sub-Surface Layering
This BES research investigates the physicochemical properties of metal oxides and how they affect electrocatalytic functionalities. The goal is to develop a predictive framework for realizing top-performing electrocatalytic materials for energy-critical reactions. The hypothesis is that well-defined thin films allow detailed mapping of structural-activity relationships because flat surfaces are more straightforward to characterize. Furthermore, the well-defined nature of thin-film metal oxides allows precise tuning of structural and chemical variables for structure-activity-relationship mapping. The proposed research has two technical objectives. The first is to experimentally assess whether the binding energies of surface oxygen can serve as an activity descriptor for oxygen electrocatalysis on metal oxides and then how to control them by tuning the structure and chemical variables. The second is to find the rate-limiting process in oxygen electrocatalysis and other small-molecule reactions. Similar mechanistic insights have been developed on well-defined platinum surfaces but not yet on oxides. This research addresses this gap and uses electrochemistry and X-ray photoemission spectroscopy to study oxide surface chemistry. The obtained insights are collectively analyzed to reveal how the oxides’ structural and chemical variables affect kinetics and can be used to design more active electrocatalysts for energy-critical reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Active Structural Acoustic Control of Interior Noise on a Raytheon 1900D
An active structural acoustic control system has been demonstrated on a Raytheon Aircraft Company 1900D turboprop airliner. Both single frequency and multi-frequency control of the blade passage frequency and its harmonics was accomplished. The control algorithm was a variant of the popular filtered-x LMS implemented in the principal component domain. The control system consisted of 21 inertial actuators and 32 microphones. The actuators were mounted to the aircraft's ring frames. The microphones were distributed uniformly throughout the interior at head height, both seated and standing. Actuator locations were selected using a combinatorial search optimization algorithm. The control system achieved a 14 dB noise reduction of the blade passage frequency during single frequency tests. Multi-frequency control of the first 1st, 2nd and 3rd harmonics resulted in 10.2 dB, 3.3 dB and 1.6 dB noise reductions respectively. These results fall short of the predictions which were produced by the optimization algorithm (13.5 dB, 8.6 dB and 6.3 dB). The optimization was based on actuator transfer functions taken on the ground and it is postulated that cabin pressurization at flight altitude was a factor in this discrepancy.
Palumbo, Dan↗
Optical Sensor/Actuator Locations for Active Structural Acoustic Control
Researchers at NASA Langley Research Center have extensive experience using active structural acoustic control (ASAC) for aircraft interior noise reduction. One aspect of ASAC involves the selection of optimum locations for microphone sensors and force actuators. This paper explains the importance of sensor/actuator selection, reviews optimization techniques, and summarizes experimental and numerical results. Three combinatorial optimization problems are described. Two involve the determination of the number and position of piezoelectric actuators, and the other involves the determination of the number and location of the sensors. For each case, a solution method is suggested, and typical results are examined. The first case, a simplified problem with simulated data, is used to illustrate the method. The second and third cases are more representative of the potential of the method and use measured data. The three case studies and laboratory test results establish the usefulness of the numerical methods.
Piezoelectric actuators↗
Improved procedures for eigenvalue approximation and sensitivities for active structures
The equations of motion of actively controlled structures are usually reduced to first order form, a procedure which obscures symmetries that are present in the second order form of these equations. The loss of symmetry requires the calculation of both left and right eigenvectors for obtaining derivatives of the stability eigenvalues of the system. The paper shows that, for some control laws, only right eigenvectors are required if derivatives are obtained from the second order form of the equations of motion. The paper also examines reduced basis approximations for the eigenvalues and their derivatives. It is shown that including Ritz vectors representing the effect of local actuation forces in the reduced basis improves the accuracy of the eigenvalues and eigenvalue derivatives. Two active truss examples are used for demonstrating the improved accuracy.
Ponslet, Eric↗