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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Uncertainty in Simulating Wheat Yields Under Climate Change

Anticipating the impacts of climate change on crop yields is critical for assessing future food security. Process-based crop simulation models are the most commonly used tools in such assessments1,2. Analysis of uncertainties in future greenhouse gas emissions and their impacts on future climate change has been increasingly described in the literature3,4 while assessments of the uncertainty in crop responses to climate change are very rare. Systematic and objective comparisons across impact studies is difficult, and thus has not been fully realized5. Here we present the largest coordinated and standardized crop model intercomparison for climate change impacts on wheat production to date. We found that several individual crop models are able to reproduce measured grain yields under current diverse environments, particularly if sufficient details are provided to execute them. However, simulated climate change impacts can vary across models due to differences in model structures and algorithms. The crop-model component of uncertainty in climate change impact assessments was considerably larger than the climate-model component from Global Climate Models (GCMs). Model responses to high temperatures and temperature-by-CO2 interactions are identified as major sources of simulated impact uncertainties. Significant reductions in impact uncertainties through model improvements in these areas and improved quantification of uncertainty through multi-model ensembles are urgently needed for a more reliable translation of climate change scenarios into agricultural impacts in order to develop adaptation strategies and aid policymaking.

Asseng, S.↗
DOE OSTI2016

Age and structure of a model vapour-deposited glass

Glass films prepared by a process of physical vapour deposition have been shown to have thermodynamic and kinetic stability comparable to those of ordinary glasses aged for thousands of years. A central question in the study of vapour-deposited glasses, particularly in light of new knowledge regarding anisotropy in these materials, is whether the ultra-stable glassy films formed by vapour deposition are ever equivalent to those obtained by liquid cooling. Here we present a computational study of vapour deposition for a two-dimensional glass forming liquid using a methodology, which closely mimics experiment. We find that for the model considered here, structures that arise in vapour-deposited materials are statistically identical to those observed in ordinary glasses, provided the two are compared at the same inherent structure energy. We also find that newly deposited hot molecules produce cascades of hot particles that propagate far into the film, possibly influencing the relaxation of the material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex

Here, serial femtosecond X-ray crystallography (SFX) using an X-ray free electron laser (XFEL) is a recent advancement in structural biology for solving crystal structures of challenging membrane proteins, including G-protein coupled receptors (GPCRs), which often only produce microcrystals. An XFEL delivers highly intense X-ray pulses of femtosecond duration short enough to enable the collection of single diffraction images before significant radiation damage to crystals sets in. Here we report the deposition of the XFEL data and provide further details on crystallization, XFEL data collection and analysis, structure determination, and the validation of the structural model. The rhodopsin-arrestin crystal structure solved with SFX represents the first near-atomic resolution structure of a GPCR-arrestin complex, provides structural insights into understanding of arrestin-mediated GPCR signaling, and demonstrates the great potential of this SFX-XFEL technology for accelerating crystal structure determination of challenging proteins and protein complexes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

First-principles study of the solid solution of hydrogen in lanthanum

Results from first-principles investigations of the energetical, structural, electronic, and vibrational properties of model structures probing the metal-rich region of the lanthanum-hydrogen system, i.e., the region of the solid solution of hydrogen in lanthanum, are presented. We have studied the site preference and the ordering tendency of hydrogen atoms interstitially bonded in close-packed lanthanum. Spatially separated hydrogen atoms have turned out to exhibit an energetical preference for the occupation of octahedral interstitial sites at low temperature. Indications for a reversal of the site preference in favor of the occupation of tetrahedral interstitial sites at elevated temperature have been found. Linear arrangements consisting of pairs of octahedrally and/or tetrahedrally coordinated hydrogen atoms collinearly bonded to a central lanthanum atom have turned out to be energetically favorable structure elements. Further stabilization is achieved if such hydrogen pairs are in turn linked together so that extended chains of La-H bonds are formed. Pair formation and chain linking counteract the energetical preference for octahedral coordination observed for separated hydrogen atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Emergent Subpopulation Behavior Uncovered with a Community Dynamic Metabolic Model of Escherichia coli Diauxic Growth

ABSTRACT Microbes have adapted to greatly variable environments in order to survive both short-term perturbations and permanent changes. A classical and yet still actively studied example of adaptation to dynamic environments is the diauxic shift of Escherichia coli , in which cells grow on glucose until its exhaustion and then transition to using previously secreted acetate. Here we tested different hypotheses concerning the nature of this transition by using dynamic metabolic modeling. To reach this goal, we developed an open source modeling framework integrating dynamic models (ordinary differential equation systems) with structural models (metabolic networks) which can take into account the behavior of multiple subpopulations and smooth flux transitions between time points. We used this framework to model the diauxic shift, first with a single E. coli model whose metabolic state represents the overall population average and then with a community of two subpopulations, each growing exclusively on one carbon source (glucose or acetate). After introduction of an environment-dependent transition function that determined the balance between subpopulations, our model generated predictions that are in strong agreement with published data. Our results thus support recent experimental evidence that diauxie, rather than a coordinated metabolic shift, would be the emergent pattern of individual cells differentiating for optimal growth on different substrates. This work offers a new perspective on the use of dynamic metabolic modeling to investigate population heterogeneity dynamics. The proposed approach can easily be applied to other biological systems composed of metabolically distinct, interconverting subpopulations and could be extended to include single-cell-level stochasticity. IMPORTANCE Escherichia coli diauxie is a fundamental example of metabolic adaptation, a phenomenon that is not yet completely understood. Further insight into this process can be achieved by integrating experimental and computational modeling methods. We present a dynamic metabolic modeling approach that captures diauxie as an emergent property of subpopulation dynamics in E. coli monocultures. Without fine-tuning the parameters of the E. coli core metabolic model, we achieved good agreement with published data. Our results suggest that single-organism metabolic models can only approximate the average metabolic state of a population, therefore offering a new perspective on the use of such modeling approaches. The open source modeling framework that we provide can be applied to model general subpopulation systems in more-complex environments and can be extended to include single-cell-level stochasticity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Tools for analysis of optimization models

The software is code for analyzing, debugging, and solving optimization models. The code implements several algorithms and provides convenient APIs to apply these algorithms to optimization models. The algorithms are primarily based on graph theory. They compute well-known partitions of graphs, and use these partitions to provide the user information about their optimization model, including diagnosing certain types of structural modeling errors. Some algorithms may be used as a subroutine to solve an optimization problem, and may call an optimization solver to facilitate this. Well-known linear algebra routines are called to provide further diagnostics. The software contains no data and no models other than toy models used for testing.

Parker, Robert↗
DOE OSTI2011

Trabecular Reorganization in Consecutive Iliac Crest Biopsies when Switching from Bisphosphonate to Strontium Ranelate Treatment

Background: Several agents are available to treat osteoporosis while addressing patient-specific medical needs. Individuals’ residual risk to severe fracture may require changes in treatment strategy. Data at osseous cellular and microstructural levels due to a therapy switch between agents with different modes of action are rare. Our study on a series of five consecutively taken bone biopsies from an osteoporotic individual over a six-year period analyzes changes in cellular characteristics, bone microstructure and mineralization caused by a therapy switch from an antiresorptive (bisphosphonate) to a dual action bone agent (strontium ranelate). Methodology/Principal Findings: Biopsies were progressively taken from the iliac crest of a female patient. Four biopsies were taken during bisphosphonate therapy and one biopsy was taken after one year of strontium ranelate (SR) treatment. Furthermore, serum bone markers and dual x-ray absorptiometry measurements were acquired. Undecalcified histology was used to assess osteoid parameters and bone turnover. Structural indices and degree of mineralization were determined using microcomputed tomography, quantitative backscattered electron imaging, and combined energy dispersive x-ray/mx-ray-fluorescence microanalysis. Conclusions/Significance: Microstructural data revealed a notable increase in bone volume fraction after one year of SR treatment compared to the bisphosphonate treatment period. Indices of connectivity density, structure model index and trabecular bone pattern factor were predominantly enhanced indicating that the architectural transformation from trabecular rods to plates was responsible for the bone volume increase and less due to changes in trabecular thickness and number. Administration of SR following bisphosphonates led to a maintained mineralization profile with an uptake of strontium on the bone surface level. Reactivated osteoclasts designed tunneling, hook-like intratrabecular resorption sites. The appearance of tunneling resorption lacunae and the formation of both mini-modeling units and osteon-like structures within increased plate-like cancellous bone mass provides additional information on the mechanisms of strontium ranelate following bisphosphonate treatment, which may deserve special attention when monitoring a treatment switch.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1973

Computer analysis of ring stiffened shells of revolution

The equations and method of solution for a series of five compatible computer programs for structural analysis of axisymmetric shell structures are presented. These programs, designated as the SRA programs, apply to a common structural model but analyze different modes of structural response. They are: (1) linear asymmetric static response (SRA 100), (2) buckling of linearized asymmetric equilibrium states (SRA 101), (3) nonlinear axisymmetric static response (SRA 200), (4) buckling of nonlinear axisymmetric equilibrium states(SRA 201), and (5) vibrations about nonlinear axisymmetric equilibrium state (SRA 300).

Cohen, G. A.↗
NASA NTRS1973

User document for computer programs for ring-stiffened shells of revolution

A user manual and related program documentation is presented for six compatible computer programs for structural analysis of axisymmetric shell structures. The programs apply to a common structural model but analyze different modes of structural response. In particular, they are: (1) Linear static response under asymmetric loads; (2) Buckling of linear states under asymmetric loads; (3) Nonlinear static response under axisymmetric loads; (4) Buckling nonlinear states under axisymmetric (5) Imperfection sensitivity of buckling modes under axisymmetric loads; and (6) Vibrations about nonlinear states under axisymmetric loads. These programs treat branched shells of revolution with an arbitrary arrangement of a large number of open branches but with at most one closed branch.

Cohen, G. A.↗
NASA NTRS1975

Orbital Maneuvering Engine Feed System Coupled Stability Investigation, Computer User's Manual

An operating manual for the feed system coupled stability model was given, in partial fulfillment of a program designed to develop, verify, and document a digital computer model that can be used to analyze and predict engine/feed system coupled instabilities in pressure-fed storable propellant propulsion systems over a frequency range of 10 to 1,000 Hz. The first section describes the analytical approach to modelling the feed system hydrodynamics, combustion dynamics, chamber dynamics, and overall engineering model structure, and presents the governing equations in each of the technical areas. This is followed by the program user's guide, which is a complete description of the structure and operation of the computerized model. Last, appendices provide an alphabetized FORTRAN symbol table, detailed program logic diagrams, computer code listings, and sample case input and output data listings.

Schuman, M. D.↗
NASA NTRS1980

Development of advanced techniques for rotorcraft state estimation and parameter identification

An integrated methodology for rotorcraft system identification consists of rotorcraft mathematical modeling, three distinct data processing steps, and a technique for designing inputs to improve the identifiability of the data. These elements are as follows: (1) a Kalman filter smoother algorithm which estimates states and sensor errors from error corrupted data. Gust time histories and statistics may also be estimated; (2) a model structure estimation algorithm for isolating a model which adequately explains the data; (3) a maximum likelihood algorithm for estimating the parameters and estimates for the variance of these estimates; and (4) an input design algorithm, based on a maximum likelihood approach, which provides inputs to improve the accuracy of parameter estimates. Each step is discussed with examples to both flight and simulated data cases.

Hall, W. E., Jr.↗
NASA NTRS1981

The NASTRAN theoretical manual

Designed to accommodate additions and modifications, this commentary on NASTRAN describes the problem solving capabilities of the program in a narrative fashion and presents developments of the analytical and numerical procedures that underlie the program. Seventeen major sections and numerous subsections cover; the organizational aspects of the program, utility matrix routines, static structural analysis, heat transfer, dynamic structural analysis, computer graphics, special structural modeling techniques, error analysis, interaction between structures and fluids, and aeroelastic analysis.

Source record↗
NASA NTRS1987

Performability modeling based on real data: A casestudy

Described is a measurement-based performability model based on error and resource usage data collected on a multiprocessor system. A method for identifying the model structure is introduced and the resulting model is validated against real data. Model development from the collection of raw data to the estimation of the expected reward is described. Both normal and error behavior of the system are characterized. The measured data show that the holding times in key operational and error states are not simple exponentials and that a semi-Markov process is necessary to model the system behavior. A reward function, based on the service rate and the error rate in each state, is then defined in order to estimate the performability of the system and to depict the cost of different types of errors.

Hsueh, M. C.↗
NASA NTRS1988

Performability modeling based on real data: A case study

Described is a measurement-based performability model based on error and resource usage data collected on a multiprocessor system. A method for identifying the model structure is introduced and the resulting model is validated against real data. Model development from the collection of raw data to the estimation of the expected reward is described. Both normal and error behavior of the system are characterized. The measured data show that the holding times in key operational and error states are not simple exponentials and that a semi-Markov process is necessary to model system behavior. A reward function, based on the service rate and the error rate in each state, is then defined in order to estimate the performability of the system and to depict the cost of apparent types of errors.

Hsueh, M. C.↗
NASA NTRS1991

Cellular repair/misrepair track model

A repair/misrepair cell kinetics model is superimposed onto the track structure model of Katz to provide for a repair mechanism. The model is tested on the repair-dependent data of Yang et al. and provides an adequate description of that data. The misrepair rate determines the maximum relative biological effectiveness (RBE), but similar results could arise from indirect X-ray lethality not include in the present model.

Wilson, John W.↗