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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Nanoconfinement Effects in Catalysis

In this investigation, the unique properties that stem from the constrained environment and enforced proximity of functional groups at the active site were demonstrated for a number of systems. The first system is a nanocage structure with silicon-based, atom-thick shells and molecular-size cavities. The shell imparts the expected size exclusion for access to the interior cavity, and the confined space together with the hydrophobic shell strongly influences the stability of charged groups. One consequence is that the interior amine groups in a siloxane nanocage exhibit a shift in their protonation ability that is equivalent to about 4 pH units. In another nanocage structure designed to possess a core-shell structure in which the core periphery is decorated with carboxylic acid groups and the shell interior is populated with silanol groups, the restricted motion of the core results in limiting the stoichiometry of reaction between carboxylic acid and a Co 2 CO 8 complex, which leads to formation and stabilization of Co(I) ions in the nanocage. The second designed catalytic structure is a supported, isolated, Lewis acid Sn-oxide unit derived from a (POSS)-Sn-(POSS) molecular complex (POSS = incompletely condensed silsesquioxane). The Sn center in the (POSS)-Sn-(POSS) complex is present in a tetrahedral coordination, as confirmed by single crystal x-ray crystallography and Sn NMR, and its Lewis acid character is demonstrated with its binding to amines. The retention of the tetrahedral coordination of Sn after heterogenization and mild oxidative treatment is confirmed by characterization using EXAFS, NMR, UV-vis, and DRIFT, and its Lewis acid character is confirmed by stoichiometric binding with pyridine. This Sn-catalyst is active in hydride transfer reactions as a typical solid Lewis acid. In addition, the Sn centers can also create Brønsted acidity with alcohol by binding the alcohol strongly as alkoxide and transferring the hydroxyl H to the neighboring Sn-O-Si bond. The resulting acidic silanol is active in epoxide ring opening and acetalization reactions. The open structure of the Sn center makes it accessible to larger molecules, including cellobiose which can be converted to 5-(hydroxymethyl)-furfural. The third structure is a support planted with functional group pairing of a known separation distance. Using a precursor molecule that contains a hydrolysable silyl ester bond, and making use of known chemistry to convert silanol groups into amino/pyridyl and phosphinyl groups, silica surfaces with carboxylic acid/silanol, carboxylic acid/amine, carboxylic acid/pyridine, and carboxylic acid/phosphine pairs can be constructed. The amino groups paired with carboxylic acid on such a surface is more active in the Henry reaction of 4-nitobenzaldehyde with nitromethane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Large space structure damping design

Several FORTRAN subroutines and programs were developed which compute complex eigenvalues of a damped system using different approaches, and which rescale mode shapes to unit generalized mass and make rigid bodies orthogonal to each other. An analytical proof of a Minimum Constrained Frequency Criterion (MCFC) for a single damper is presented. A method to minimize the effect of control spill-over for large space structures is proposed. The characteristic equation of an undamped system with a generalized control law is derived using reanalysis theory. This equation can be implemented in computer programs for efficient eigenvalue analysis or control quasi synthesis. Methods to control vibrations in large space structure are reviewed and analyzed. The resulting prototype, using electromagnetic actuator, is described.

Pilkey, W. D.↗
DOE OSTI2012

Specification of CuCrZr Alloy Properties after Various Thermo-Mechanical Treatments and Design Allowables including Neutron Irradiation Effects

Precipitation hardened CuCrZr alloy is a promising heat sink and functional material for various applica- tions in ITER, for example the first wall, blanket electrical attachment, divertor, and heating systems. Three types of thermo-mechanical treatment were identified as most promising for the various applica- tions in ITER: solution annealing, cold working and ageing; solution annealing and ageing; solution annealing and ageing at non-optimal condition due to specific manufacturing processes for engineer- ing-scale components. The available data for these three types of treatments were assessed and mini- mum tensile properties were determined based on recommendation of Structural Design Criteria for the ITER In-vessel Components. The available data for these heat treatments were analyzed for assess- ment of neutron irradiation effect. Using the definitions of the ITER Structural Design Criteria the design allowable stress intensity values are proposed for CuCrZr alloy after various heat treatments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In vivo pharmacokinetic enhancement of monomeric Fc and monovalent bispecific designs through structural guidance

In a biologic therapeutic landscape that requires versatility in targeting specificity, valency and half-life modulation, the monomeric Fc fusion platform holds exciting potential for the creation of a class of monovalent protein therapeutics that includes fusion proteins and bispecific targeting molecules. Here we report a structure-guided approach to engineer monomeric Fc molecules to adapt multiple versions of half-life extension modifications. Co-crystal structures of these monomeric Fc variants with Fc neonatal receptor (FcRn) shed light into the binding interactions that could serve as a guide for engineering the half-life of antibody Fc fragments. These engineered monomeric Fc molecules also enabled the generation of a novel monovalent bispecific molecular design, which translated the FcRn binding enhancement to improvement of in vivo serum half-life.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Structure Based Design of a Grp94-Selective Inhibitor: Exploiting a Key Residue in Grp94 To Optimize Paralog-Selective Binding

Grp94 and Hsp90, the ER and cytoplasmic hsp90 paralogs, share a conserved ATP-binding pocket that has been targeted for therapeutics. Paralog-selective inhibitors may lead to drugs with fewer side effects. In this work, we analyzed 1 (BnIm), a benzyl imidazole resorcinylic inhibitor, for its mode of binding. The structures of 1 bound to Hsp90 and Grp94 reveal large conformational changes in Grp94 but not Hsp90 that expose site 2, a binding pocket adjacent to the central ATP cavity that is ordinarily blocked. The Grp94:1 structure reveals a flipped pose of the resorcinylic scaffold that inserts into the exposed site 2. We exploited this flipped binding pose to develop a Grp94-selective derivative of 1. Our structural analysis shows that the ability of the ligand to insert its benzyl imidazole substituent into site 1, a different side pocket off the ATP binding cavity, is the key to exposing site 2 in Grp94.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structure-Based Design of Small-Molecule Inhibitors of Human Interleukin-6

Human Interleukin-6 (hIL-6) is a pro inflammatory cytokine that binds to its receptor, IL-6Rα followed by binding to gp130 and subsequent dimerization to form a hexamer signaling complex. As a critical inflammation mediator, hIL-6 is associated with a diverse range of diseases and monoclonal antibodies in clinical use that either target IL-6Rα or hIL-6 to inhibit signaling. Here, we perform high-throughput structure-based computational screening using ensemble docking for small-molecule antagonists for which the target conformations were taken from 600 ns long molecular dynamics simulations of the apo protein. Prior knowledge of the contact sites from binary complex studies and experimental work was incorporated into the docking studies. The top 20 scoring ligands from the in silico studies after post analysis were subjected to in vitro functional assays. Among these compounds, the ligand with the second-highest calculated binding affinity experimentally showed an ~84% inhibitory effect on IL6-induced STAT3 reporter activity at 10 μM concentration. This finding may pave the way for designing small-molecule inhibitors of hIL-6 of therapeutic significance.

Human Interleukin-6↗
NASA NTRS1974

Study of the single body yawed-wing aircraft concept

Areas relating to the development and improvement of the single-fuselage, yawed-wing transonic transport concept were investigated. These included: (1) developing an alternate configuration with a simplified engine installation;(2) determining a structural design speed placard that would allow the engine-airframe match for optimum airplane performance; and (3) conducting an aeroelastic stability and control analysis of the yawed-wing configuration with a flexible wing. A two-engine, single-fuselage, yawed-wing configuration was developed that achieved the Mach 1.2 design mission at 5560 km (3000 nmi) and payload of 18,140 kg (40,000 lb) with a gross weight of 217,700 kg (480,000 lb). This airplane was slightly heavier than the aft-integrated four-engine configuration that had been developed in a previous study. A modified structural design speed placard, which was determined, resulted in a 6% to 8% reduction in the gross weight of the yawed-wing configurations. The dynamic stability characteristics of the single-fuselage yawed-wing configuration were found to be very dependent on the magnitude of the pitch/roll coupling, the static longitudinal stability, and the dihedral effect.

Kulfan, R. M.↗
DOE OSTI2016

Optimization of the Solubility of HIV-1-Neutralizing Antibody 10E8 through Somatic Variation and Structure-Based Design

Extraordinary antibodies capable of near pan-neutralization of HIV-1 have been identified. One of the broadest is antibody 10E8, which recognizes the membrane-proximal external region (MPER) of the HIV-1 envelope and neutralizes >95% of circulating HIV-1 strains. If delivered passively, 10E8 might serve to prevent or treat HIV-1 infection. Antibody 10E8, however, is markedly less soluble than other antibodies. Here, we describe the use of both structural biology and somatic variation to develop optimized versions of 10E8 with increased solubility. From the structure of 10E8, we identified a prominent hydrophobic patch; reversion of four hydrophobic residues in this patch to their hydrophilic germ line counterparts resulted in an ~10-fold decrease in turbidity. We also used somatic variants of 10E8, identified previously by next-generation sequencing, to optimize heavy and light chains; this process yielded several improved variants. Of these, variant 10E8v4 with 26 changes versus the parent 10E8 was the most soluble, with a paratope we showed crystallographically to be virtually identical to that of 10E8, a potency on a panel of 200 HIV-1 isolates also similar to that of 10E8, and a half-life in rhesus macaques of ~10 days. An anomaly in 10E8v4 size exclusion chromatography that appeared to be related to conformational isomerization was resolved by engineering an interchain disulfide. Furthermore, by combining a structure-based approach with natural variation in potency and solubility from the 10E8 lineage, we successfully created variants of 10E8 which retained the potency and extraordinary neutralization breadth of the parent 10E8 but with substantially increased solubility.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1970

Secondary structures and mechanisms - Design trouble area for the space shuttle

The design of secondary structures and mechanisms for a reusable space shuttle can produce problems as serious as those involved in designing the primary structure and thermal protection system. Several events involving failure of secondary structures during the X-15 flight program have been selected to illustrate potential problem areas. Similar problems may be expected on future reusable vehicles until additional research provides adequate design information in these areas.

Eldon E. Kordes↗
NASA NTRS2016

Testing and Analysis of a Composite Non-Cylindrical Aircraft Fuselage Structure: Ultimate Design Loads - Part 1

The Environmentally Responsible Aviation Project aimed to develop aircraft technologies enabling significant fuel burn and community noise reductions. Small incremental changes to the conventional metallic alloy-based 'tube and wing' configuration were not sufficient to achieve the desired metrics. One airframe concept identified by the project as having the potential to dramatically improve aircraft performance was a composite-based hybrid wing body configuration. Such a concept, however, presented inherent challenges stemming from, among other factors, the necessity to transfer wing loads through the entire center fuselage section which accommodates a pressurized cabin confined by flat or nearly flat panels. This paper discusses finite element analysis and testing of a large-scale hybrid wing body center section structure developed and constructed to demonstrate that the Pultruded Rod Stitched Efficient Unitized Structure concept can meet these challenging demands of the next generation airframes. Part I of the paper considers the five most critical load conditions, which are internal pressure only and positive and negative g-loads with and without internal pressure. Analysis results are compared with measurements acquired during testing. Performance of the test article is found to be closely aligned with predictions and, consequently, able to support the hybrid wing body design loads in pristine and barely visible impact damage conditions.

Przekop, Adam↗
NASA NTRS1972

A mixed optimization method for automated design of fuselage structures.

A procedure for automating the design of transport aircraft fuselage structures has been developed and implemented in the form of an operational program. The structure is designed in two stages. First, an overall distribution of structural material is obtained by means of optimality criteria to meet strength and displacement constraints. Subsequently, the detailed design of selected rings and panels consisting of skin and stringers is performed by mathematical optimization accounting for a set of realistic design constraints. The practicality and computer efficiency of the procedure is demonstrated on cylindrical and area-ruled large transport fuselages.

Sobieszczanski, J.↗
DOE OSTI2015

Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands

We describe the design, synthesis and biological evaluation of a series of novel HIV-1 protease inhibitors bearing isophthalamide derivatives as the P2–P3 ligands. We have investigated a range of acyclic and heterocyclic amides as the extended P2–P3 ligands. These inhibitors displayed good to excellent HIV-1 protease inhibitory activity. Also, a number of inhibitors showed very good antiviral activity in MT cells. Compound 5n has shown an enzyme Ki of 0.17 nM and antiviral IC 50 of 14 nM. An X-ray crystal structure of inhibitor 5o-bound to HIV-1 protease was determined at 1.11 Å resolution. Lastly, this structure revealed important molecular insight into the inhibitor–HIV-1 protease interactions in the active site.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Structure-Based Design of a Small Molecule CD4-Antagonist with Broad Spectrum Anti-HIV-1 Activity

Earlier we reported the discovery and design of NBD-556 and their analogs which demonstrated their potential as HIV-1 entry inhibitors. However, progress in developing these inhibitors has been stymied by their CD4-agonist properties, an unfavorable trait for use as drug. Here in this paper, we demonstrate the successful conversion of a full CD4-agonist (NBD-556) through a partial CD4-agonist (NBD-09027), to a full CD4-antagonist (NBD-11021) by structure-based modification of the critical oxalamide midregion, previously thought to be intolerant of modification. NBD-11021 showed unprecedented neutralization breath for this class of inhibitors, with pan-neutralization against a panel of 56 Env-pseudotyped HIV-1 representing diverse subtypes of clinical isolates (IC 50 as low as 270 nM). The cocrystal structure of NBD-11021 complexed to a monomeric HIV-1 gp120 core revealed its detail binding characteristics. The study is expected to provide a framework for further development of NBD series as HIV-1 entry inhibitors for clinical application against AIDS.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase

PRC2 is a multisubunit methyltransferase involved in epigenetic regulation of early embryonic development and cell growth. The catalytic subunit EZH2 methylates primarily lysine 27 of histone H3, leading to chromatin compaction and repression of tumor suppressor genes. Inhibiting this activity by small molecules targeting EZH2 was shown to result in antitumor efficacy. Here, we describe the optimization of a chemical series representing a new class of PRC2 inhibitors which acts allosterically via the trimethyllysine pocket of the noncatalytic EED subunit. Deconstruction of a larger and complex screening hit to a simple fragment-sized molecule followed by structure-guided regrowth and careful property modulation were employed to yield compounds which achieve submicromolar inhibition in functional assays and cellular activity. Furthermore, the resulting molecules can serve as a simplified entry point for lead optimization and can be utilized to study this new mechanism of PRC2 inhibition and the associated biology in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Simultaneous calculation of aircraft design loads and structural member sizes

A design process which accounts for the interaction between aerodynamic loads and changes in member sizes during sizing of aircraft structures is described. A simultaneous iteration procedure is used wherein both design loads and member sizes are updated during each cycle yielding converged, compatible loads and member sizes. A description is also given of a system of programs which incorporates this process using lifting surface theory to calculate aerodynamic pressure distributions, using a finite-element method for structural analysis, and using a fully stressed design technique to size structural members. This system is tailored to perform the entire process with computational efficiency in a single computer run so that it can be used effectively during preliminary design. Selected results, considering maneuver, taxi, and fatigue design conditions, are presented to illustrate convergence characteristics of this iterative procedure.

Giles, G. L.↗
NASA NTRS2020

NASA Advanced Composites Project

The recently-completed NASA Advanced Composites Project (ACP) successfully developed several new technologies aimed at reducing the timeline to design and certify composite aircraft structures. Advancements in the areas of manufacturing simulation, nondestructive inspection and advanced structural design and analysis methodologies were completed in late 2019 under the Advanced Composites Consortium (ACC) public/private partnership as well as NRA-funded university contracts. In the area of Structures, the ACC made significant improvements in rapid design tools for preliminary sizing of structure, along with developing detailed static and fatigue strength prediction methods and methods for modeling high energy impact events in composite structures. These new methodologies and toolsets were validated against a range of representative test data using a comprehensive verification and validation approach which has been published and is now used extensively on other programs. Specific new tool improvements supported by ACC include NASA’s CompDam code and Floating Node Method code. CompDam is now available from NASA as open source code. The team alsoworked on improved impact modeling using LS-Dyna™ and improved delamination modeling using Abaqus™. Rapid design tool improvements are available through Hypersizer. The ACC team released well over 50 publications documenting these method improvements, and the ACP recently received the prestigious NASA Group Achievement Award for their work.Typical Hat Stiffened Panel Test Article Used for Method Validation

ACC↗
NASA NTRS1976

Titanium and advanced composite structures for a supersonic cruise arrow wing configuration

Structural design studies were made, based on current technology and on an estimate of technology to be available in the mid 1980's, to assess the relative merits of structural concepts and materials for an advanced arrow wing configuration cruising at Mach 2.7. Preliminary studies were made to insure compliance of the configuration with general design criteria, integrate the propulsion system with the airframe, and define an efficient structural arrangement. Material and concept selection, detailed structural analysis, structural design and airplane mass analysis were completed based on current technology. Based on estimated future technology, structural sizing for strength and a preliminary assessment of the flutter of a strength designed composite structure were completed. An advanced computerized structural design system was used, in conjunction with a relatively complex finite element model, for detailed analysis and sizing of structural members.

Turner, M. J.↗