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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Quantum Calculations on Plant Cell Wall Component Interactions

In this paper, density functional theory calculations were performed to assess the relative interaction energies of plant cell wall components: cellulose, xylan, lignin and pectin. Monomeric and tetramer linear molecules were allowed to interact in four different configurations for each pair of compounds. The M0 5 -2X exchange-correlation functional which implicitly accounts for short- and mid-range dispersion was compared against MP2 and RI-MP2 to assess the reliability of the former for modeling van der Waals forces between these PCW components. Solvation effects were examined by modeling the interactions in the gas phase, in explicit H 2 O, and in polarized continuum models (PCM) of solvation. PCMs were used to represent water, methanol, and chloroform. The results predict the relative ranges of each type of interaction and when specific configurations will be strongly preferred. Finally, structures and energies are useful as a basis for testing classical force fields and as guidance for coarse-grained models of PCWs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Interatomic Potentials Models for Cu-Ni and Cu-Zr Alloys

This study explores a Bayesian calibration framework for the RAMPAGE alloy potential model for Cu-Ni and Cu-Zr systems, respectively. In RAMPAGE potentials, it is proposed that once calibrated potentials for individual elements are available, the inter-species interactions can be described by fitting a Morse potential for pair interactions with three parameters, while densities for the embedding function can be scaled by two parameters from the elemental densities. Global sensitivity analysis tools were employed to understand the impact each parameter has on the MD simulation results. A transitional Markov Chain Monte Carlo algorithm was used to generate samples from the multimodal posterior distribution consistent with the discrepancy between MD simulation results and DFT data. For the Cu-Ni system the posterior predictive tests indicate that the fitted interatomic potential model agrees well with the DFT data, justifying the basic RAMPAGE assumptions. For the Cu-Zr system, where the phase diagram suggests more complicated atomic interactions than in the case of Cu-Ni, the RAMPAGE potential captured only a subset of the DFT data. The resulting posterior distribution for the 5 model parameters exhibited several modes, with each mode corresponding to specific simulation data and a suboptimal agreement with the DFT results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap–Core Interface of HIV-1 Protease

Four HIV-1 protease (PR) inhibitors, clinical inhibitors lopinavir and tipranavir, and two investigational compounds 4 and 5, were studied for their effect on the structure and activity of PR with drug-resistant mutation L76V (PR L76V ). Compound 5 exhibited the best K i value of 1.9 nM for PR L76V , whereas the other three inhibitors had K i values of 4.5–7.6 nM, 2–3 orders of magnitude worse than for wild-type enzymes. Crystal structures showed only minor differences in interactions of inhibitors with PRL76V compared to wild-type complexes. The shorter side chain of Val76 in the mutant lost hydrophobic interactions with Lys45 and Ile47 in the flap, and with Asp30 and Thr74 in the protein core, consistent with decreased stability. Inhibitors forming additional polar interactions with the flaps or dimer interface of PR L76V were unable to compensate for the decrease in internal hydrophobic contacts. These structures provide insights for inhibitor design.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1974

Theory of buckling and post-buckling behavior of elastic structures

The present paper provides a unified, general presentation of the basic theory of the buckling and post-buckling behavior of elastic structures in a form suitable for application to a wide variety of special problems. The notation of functional analysis is used for this purpose. Before the general analysis, simple conceptual models are used to elucidate the basic concepts of bifurcation buckling, snap buckling, imperfection sensitivity, load-shortening relations, and stability. The energy approach, the virtual-work approach, and mode interaction are discussed. The derivations and results are applicable to continua and finite-dimensional systems. The virtual-work and energy approaches are given separate treatments, but their equivalence is made explicit. The basic concepts of stability occupy a secondary position in the present approach.

Budiansky, B.↗
NASA NTRS1991

On the dependence of travelling wave stability on basic state wave phase speed

The dependence of stability on basic state wave phase speed is examined in a nondivergent barotropic model on a sphere for planetary scale waves with phase speeds typical of waves observed in the atmosphere. Triad interactions are examined analytically and compared to numerical results from a full spectral model. A number of triads may result in growth of the perturbation components for each basic state wave; for each triad there is a basic state wave phase speed where it is resonant, identified as the point where the critical amplitude for instability to that perturbation becomes zero. Critical amplitudes for instability obtained using the full spectral model generally agree well with triad results. Since the basic state wave phase speed determines which triad will grow, spatial structure and critical amplitudes for instability for the growing disturbances depend strongly on basic state wave phase speed. The results of this idealized study suggest that phase speed may be an important factor in determining the stability of planetary scale waves in the atmosphere.

Manney, Gloria L.↗
DOE OSTI2014

Repeated interactions in open quantum systems

Analyzing the dynamics of open quantum systems has a long history in mathematics and physics. Depending on the system at hand, basic physical phenomena that one would like to explain are, for example, convergence to equilibrium, the dynamics of quantum coherences (decoherence) and quantum correlations (entanglement), or the emergence of heat and particle fluxes in non-equilibrium situations. From the mathematical physics perspective, one of the main challenges is to derive the irreversible dynamics of the open system, starting from a unitary dynamics of the system and its environment. The repeated interactions systems considered in these notes are models of non-equilibrium quantum statistical mechanics. They are relevant in quantum optics, and more generally, serve as a relatively well treatable approximation of a more difficult quantum dynamics. In particular, the repeated interaction models allow to determine the large time (stationary) asymptotics of quantum systems out of equilibrium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Plant myo -inositol transport influences bacterial colonization phenotypes

Plant microbiomes are assembled and modified through a complex milieu of biotic and abiotic factors. Despite dynamic and fluctuating contributing variables, specific host metabolites are consistently identified as important mediators of microbial interactions. We combine information from a large-scale metatranscriptomic dataset from natural poplar trees and experimental genetic manipulation assays in seedlings of the model plant Arabidopsis thaliana to converge on a conserved role for transport of the plant metabolite myo-inositol in mediating host-microbe interactions. While microbial catabolism of this compound has been linked to increased host colonization, we identify bacterial phenotypes that occur in both catabolism-dependent and -independent manners, suggesting that myo-inositol may additionally serve as a eukaryotic-derived signaling molecule to modulate microbial activities. Our data suggest host control of this compound and resulting microbial behavior are important mechanisms at play surrounding the host metabolite myo-inositol.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Molecular Glue Discovery: Current and Future Approaches

The intracellular interactions of biomolecules can be maneuvered to redirect signaling, reprogram the cell cycle, or decrease infectivity using only a few dozen atoms. Such "molecular glues," which can drive both novel and known interactions between protein partners, represent an enticing therapeutic strategy. Here, we review the methods and approaches that have led to the identification of small-molecule molecular glues. We first classify current FDA-approved molecular glues to facilitate the selection of discovery methods. We then survey two broad discovery method strategies, where we highlight the importance of factors such as experimental conditions, software packages, and genetic tools for success. In conclusion, we hope that this curation of methodologies for directed discovery will inspire diverse research efforts targeting a multitude of human diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Structure of the F-spondin Domain of Mindin an Integrin Ligand and Pattern Recognition Molecule

Mindin (spondin-2) is an extracellular matrix protein of unknown structure that is required for efficient T-cell priming by dendritic cells. Additionally, mindin functions as a pattern recognition molecule for initiating innate immune responses. These dual functions are mediated by interactions with integrins and microbial pathogens, respectively. Mindin comprises an N-terminal F-spondin (FS) domain and C-terminal thrombospondin type 1 repeat (TSR). We determined the structure of the FS domain at 1.8-A resolution. The structure revealed an eight-stranded antiparallel beta-sandwich motif resembling that of membrane-targeting C2 domains, including a bound calcium ion. We demonstrated that the FS domain mediates integrin binding and identified the binding site by mutagenesis. The mindin FS domain therefore represents a new integrin ligand. We further showed that mindin recognizes lipopolysaccharide (LPS) through its TSR domain, and obtained evidence that C-mannosylation of the TSR influences LPS binding. Through these dual interactions, the FS and TSR domains of mindin promote activation of both adaptive and innate immune responses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Diverse Antibody Responses to Conserved Structural Motifs in Plasmodium falciparum Circumsporozoite Protein

Malaria vaccine candidate RTS,S/AS01 is based on the central and C-terminal regions of the circumsporozoite protein (CSP) of P. falciparum. mAb397 was isolated from a volunteer in an RTS,S/AS01 clinical trial, and it protects mice from infection by malaria sporozoites. However, mAb397 originates from the less commonly used VH3-15 germline gene compared to the VH3-30/33 antibodies generally elicited by RTS,S to the central NANP repeat region of CSP. The crystal structure of mAb397 with an NPNA4 peptide shows that the central NPNA forms a type I β-turn and is the main recognition motif. In most anti-NANP antibodies studied to date, a germline-encoded Trp is used to engage the Pro in NPNA β-turns, but here the Trp interacts with the first Asn. This “conserved” Trp, however, can arise from different germline genes and be located in the heavy or the light chain. Variation in the terminal ψ angles of the NPNA β-turns results in different dispositions of the subsequent NPNA and, hence, different stoichiometries and modes of antibody binding to rsCSP. Diverse protective antibodies against NANP repeats are therefore not limited to a single germline gene response or mode of binding.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

SciDAC Institute for Ultra-Scale Visualization: Activity Recognition for Ultra-Scale Visualization

Understanding the science behind ultra-scale simulations requires extracting meaning from data sets of hundreds of terabytes or more. Developing scalable parallel visualization algorithms is a key step enabling scientists to interact and visualize their data at this scale. However, at extreme scales, the datasets are so huge, there is not even enough time to view the data, let alone explore it with basic visualization methods. Automated tools are necessary for knowledge discovery -- to help sift through the information and isolate characteristic patterns, thereby enabling the scientist to study local interactions, the origin of features and their evolution in large volumes of data. These tools must be able to operate on data of this scale and work with the visualization process. In this project, we developed a framework for activity detection to allow scientists to model and extract spatio-temporal patterns from time-varying data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Free-electron laser inverse-Compton interaction x-ray source

Free-electron lasers (FEL) and synchrotron sources of high brilliance x-rays have been confirmed to be of tremendous value in basic and applied research. Inverse-Compton sources (ICS) can achieve brilliance matching the requirements of many applications pioneered at those FEL and synchrotron facilities—including phase contrast imaging, macromolecular x-ray crystallography, and x-ray microscopy—but with size, cost, and complexity compatible with a small laboratory. The free-electron laser inverse-Compton interaction compact x-ray source at the University of Hawaii at Manoa is a unique approach to an ICS which employs an FEL as the laser source. We have measured a total average flux of 3.0 × 10 5 photons / second with an average brilliance of 2.0 × 10 7 photons / s mm 2 mrad 2 0.1% of bandwidth (BW) with a peak energy of 10.9 keV from the source. While these results are modest in comparison to the standards set by other IC sources, upgrades to the system have the potential to increase the total average flux to 9.2 × 10 11 photons / second with an average brilliance of 1.9 × 10 12 photons / s mm 2 mrad 2 0.1% BW: comparing more favorably to other sources. We discuss the scientific program, the progress made in design and development, and the achievements of the source to date. We also outline future upgrades and integration needed to yield an enabling source for emerging high brilliance x-ray applications.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

SU-E-E-02: An Excel-Based Study Tool for ABR-Style Exams

Purpose: As the landscape of learning and testing shifts toward a computer-based environment, a replacement for paper-based methods of studying is desirable. Using Microsoft Excel, a study tool was developed that allows the user to populate multiple-choice questions and then generate an interactive quiz session to answer them. Methods: The code for the tool was written using Microsoft Excel Visual Basic for Applications with the intent that this tool could be implemented by any institution with Excel. The base tool is a template with a setup macro, which builds out the structure based on user’s input. Once the framework is built, the user can input sets of multiple-choice questions, answer choices, and even add figures. The tool can be run in random-question or sequential-question mode for single or multiple courses of study. The interactive session allows the user to select answer choices and immediate feedback is provided. Once the user is finished studying, the tool records the day’s progress by reporting progress statistics useful for trending. Results: Six doctoral students at UTHSCSA have used this tool for the past two months to study for their qualifying exam, which is similar in format and content to the American Board of Radiology (ABR) Therapeutic Part II exam. The students collaborated to create a repository of questions, met weekly to go over these questions, and then used the tool to prepare for their exam. Conclusion: The study tool has provided an effective and efficient way for students to collaborate and be held accountable for exam preparation. The ease of use and familiarity of Excel are important factors for the tool’s use. There are software packages to create similar question banks, but this study tool has no additional cost for those that already have Excel. The study tool will be made openly available.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2018

Modeling of Orbital and Attitude Dynamics of Nanosatellites Controlled via Active Electrostatic Charging

The large-scale exploration of airless bodies, such as asteroids and moons, is gaining interest, however it is limited by mobility issues: the lack of atmosphere, low gravity, and unknown soil properties pose difficult challenges for many forms of traditional locomotion. The environment in proximity of these bodies is also electrically charged due to interactions with solar wind and UV radiation. The EGlider (Electrostatic Glider) concept would be able to overcome these mobility issues by leveraging the natural environment, allowing operations in close proximity of the surface, while enabling long duration missions by minimizing propellant consumption. The EGlider is an advanced concept for small satellite mobility and propulsion, which relies on the electric fields naturally present around airless bodies in order to generate forces and torques useful for maneuvering. It does so by extending electrically charged appendages, which enable it to electrostatically soar above the surface. By differentially charging its electrodes it can also produce torques to control its attitude. The charges are maintained by continuous active ion or electron emission from the spacecraft, in order to cancel out the neutralizing influx of charges from surrounding plasma. An investigation of the spacecraft-plasma interaction was carried out. This included studying the effect of electrode geometry and calculating the charge-to-mass ratios required to enable several mission scenarios. Long, thin wire electrodes were identified to be the most power-efficient and would allow power-to-weight ratios achievable with current nanosatellite technologies. High electrode potential represents the main limiting factor for the system design. In order to test the feasibility of active control by means of differential charging, a simple 2D interaction model was developed, and a feedback controller to stabilize the vehicle was tested in a simulation environment. The results confirmed that good performance could be obtained for both position and attitude control. Finally, a dedicated software was developed for future simulation and testing of control strategies for the EGlider. This software allows to study the trajectory and attitude of an arbitrarily configured spacecraft in the proximity of an arbitrarily defined main airless body. The spacecraft can be assembled from basic parts, each with specified electrical, mass and optical properties. Efficient models allow to calculate gravitational and electrical interactions with the rotating main body and the local plasma field, as well as solar radiation pressure effects. Control models can be implemented as simple plug-in functions and easily tested. The preliminary validation campaign showed good matching with the reference cases that have been analyzed.

Corpino, Sabrina↗
DOE OSTI2012

Superallowed nuclear beta decay: Precision measurements for basic physics

For 60 years, superallowed 0{sup +}{yields}0{sup +} nuclear beta decay has been used to probe the weak interaction, currently verifying the conservation of the vector current (CVC) to high precision ({+-}0.01%) and anchoring the most demanding available test of the unitarity of the Cabibbo-Kobayashi-Maskawa (CKM) matrix ({+-}0.06%), a fundamental pillar of the electroweak standard model. Each superallowed transition is characterized by its ft-value, a result obtained from three measured quantities: the total decay energy of the transition, its branching ratio, and the half-life of the parent state. Today's data set is composed of some 150 independent measurements of 13 separate superallowed transitions covering a wide range of parent nuclei from {sup 10}C to {sup 74}Rb. Excellent consistency among the average results for all 13 transitions - a prediction of CVC - also confirms the validity of the small transition-dependent theoretical corrections that have been applied to account for isospin symmetry breaking. With CVC consistency established, the value of the vector coupling constant, G{sub V}, has been extracted from the data and used to determine the top left element of the CKM matrix, V{sub ud}. With this result the top-row unitarity test of the CKM matrix yields the value 0.99995(61), a result that sets a tight limit on possible new physics beyond the standard model. To have any impact on these fundamental weak-interaction tests, any measurement must be made with a precision of 0.1% or better - a substantial experimental challenge well beyond the requirements of most nuclear physics measurements. I overview the current state of the field and outline some of the requirements that need to be met by experimentalists if they aim to make measurements with this high level of precision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗