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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

A Petaflops Era Computing Analysis

This report covers a study of the potential for petaflops (1O(exp 15) floating point operations per second) computing. This study was performed within the year 1996 and should be considered as the first step in an on-going effort. 'Me analysis concludes that a petaflop system is technically feasible but not feasible with today's state-of-the-art. Since the computer arena is now a commodity business, most experts expect that a petaflops system will evolve from current technology in an evolutionary fashion. To meet the price expectations of users waiting for petaflop performance, great improvements in lowering component costs will be required. Lower power consumption is also a must. The present rate of progress in improved performance places the date of introduction of petaflop systems at about 2010. Several years before that date, it is projected that the resolution limit of chips will reach the now known resolution limit. Aside from the economic problems and constraints, software is identified as the major problem. The tone of this initial study is more pessimistic than most of the Super-published material available on petaflop systems. Workers in the field are expected to generate more data which could serve to provide a basis for a more informed projection. This report includes an annotated bibliography.

Preston, Frank S.↗
NASA NTRS1998

Automated Design of Quantum Circuits

In order to design a quantum circuit that performs a desired quantum computation, it is necessary to find a decomposition of the unitary matrix that represents that computation in terms of a sequence of quantum gate operations.

evolutionary programming↗
DOE OSTI2022

Antiviral Strategies Against SARS-CoV-2: A Systems Biology Approach

The unprecedented scientific achievements in combating the COVID-19 pandemic reflect a global response informed by unprecedented access to data. We now have the ability to rapidly generate a diversity of information on an emerging pathogen and, by using high-performance computing and a systems biology approach, we can mine this wealth of information to understand the complexities of viral pathogenesis and contagion like never before. These efforts will aid in the development of vaccines, antiviral medications, and inform policymakers and clinicians. Here we detail computational protocols developed as SARS-CoV-2 began to spread across the globe. They include pathogen detection, comparative structural proteomics, evolutionary adaptation analysis via network and artificial intelligence methodologies, and multiomic integration. These protocols constitute a core framework on which to build a systems-level infrastructure that can be quickly brought to bear on future pathogens before they evolve into pandemic proportions.

Teixeira Prates, Erica↗
DOE OSTI2021

Computational design and analysis of modular cells for large libraries of exchangeable product synthesis modules

Microbial metabolism can be harnessed to produce a large library of useful chemicals from renewable resources such as plant biomass. However, it is laborious and expensive to create microbial biocatalysts to produce each new product. To tackle this challenge, we have recently developed modular cell (ModCell) design principles that enable rapid generation of production strains by assembling a modular (chassis) cell with exchangeable production modules to achieve overproduction of target molecules. Previous computational ModCell design methods are limited to analyze small libraries of around 20 products. In this study, we developed a new computational method, named ModCell-HPC, that can design modular cells for large libraries with hundreds of products with a highly-parallel and multi-objective evolutionary algorithm and enable us to elucidate modular design properties. We demonstrated ModCell-HPC to design Escherichia coli modular cells towards a library of 161 endogenous production modules. From these simulations, we identified E. coli modular cells with few genetic manipulations that can produce dozens of molecules in a growth-coupled manner with different types of fermentable sugars. These designs revealed key genetic manipulations at the chassis and module levels to accomplish versatile modular cells, involving not only in the removal of major by-products but also modification of branch points in the central metabolism. We further found that the effect of various sugar degradation on redox metabolism results in lower compatibility between a modular cell and production modules for growth on pentoses than hexoses. To better characterize the degree of compatibility, we developed a method to calculate the minimal set cover, identifying that only three modular cells are all needed to couple with up 85 compatible production modules. By determining the unknown compatibility contribution metric, we further elucidated the design features that allow an existing modular cell to be re-purposed towards production of new molecules. Altogether, ModCell-HPC is a useful tool for understanding modularity of biological systems and guiding more efficient and generalizable design of modular cells that help reduce research and development cost in biocatalysis.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

Evolutionary models of halo stars with rotation. II - Effects of metallicity on lithium depletion, and possible implications for the primordial lithium abundance

Models of metal-poor stars with rotation were computed and their lithium depletion was compared with observations of halo stars. The models that have turn-off ages compatible with the observations have a nearly flat Li-T(eff) relationship in the region of the Spite lithium 'plateau'. Depending on the initial angular momentum, the models have a depletion factor ranging between a factor of 5 and a factor of 10 at fixed T(eff), implying a maximum initial lithium abundance of 3.1. Both the dispersion and the overall depletion factor are much smaller for metal-poor models than for solar metallicity ones. The factors that determine lithium depletion in rotational models are discussed and the different depletion patterns in solar metallicity and metal-poor models are traced to differences in their structure and evolution. The dependence of the lithium depletion on age, mass, initial angular momentum, and metallicity is also discussed. The dispersion predicted from these models is not inconsistent with the observations.

Pinsonneault, M. H.↗
DOE OSTI2023

Developing an Evolutionary Baseline Model for Humans: Jointly Inferring Purifying Selection with Population History

Building evolutionarily appropriate baseline models for natural populations is not only important for answering fundamental questions in population genetics—including quantifying the relative contributions of adaptive versus nonadaptive processes—but also essential for identifying candidate loci experiencing relatively rare and episodic forms of selection (e.g., positive or balancing selection). Here, a baseline model was developed for a human population of West African ancestry, the Yoruba, comprising processes constantly operating on the genome (i.e., purifying and background selection, population size changes, recombination rate heterogeneity, and gene conversion). Specifically, to perform joint inference of selective effects with demography, an approximate Bayesian approach was employed that utilizes the decay of background selection effects around functional elements, taking into account genomic architecture. This approach inferred a recent 6-fold population growth together with a distribution of fitness effects that is skewed towards effectively neutral mutations. Importantly, these results further suggest that, although strong and/or frequent recurrent positive selection is inconsistent with observed data, weak to moderate positive selection is consistent but unidentifiable if rare.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1976

Evolutionary problems of Cepheids and other giants investigated with new radiative opacities

Comparison of evolutionary tracks, pulsation constants, and linearized pulsational-stability coefficients for stellar models applicable to the problems of classical Cepheids, whose structures were calculated using the Cox-Stewart (1965) opacities and a recently computed set of opacities. The latter are based on the hot 'Thomas-Fermi' statistical model of the atom for all elements heavier than hydrogen and helium; they contain larger helium and metals contributions, but a smaller hydrogen contribution than the former ones for the same chemical composition. The difference in metals contribution affects mainly the location and shape of the evolutionary tracks on the H-R diagram, while the difference in hydrogen and helium contributions has its greatest effect on the pulsational properties of the Cepheid models. From the comparison of evolutionary tracks it is concluded that: (1) the theoretical M/L relation for evolved giants is changed very little by using the second set of opacities; (2) Q-values for the fundamental mode of radial pulsation in Cepheid envelope models increase if the second set is used, but the classical mass discrepancy remains; and (3) the second set leads to pulsational-instability.

Carson, T. R.↗
NASA NTRS2010

Exhaustive Versus Randomized Searchers for Nonlinear Optimization in 21st Century Computing: Solar Application

We present a simple multi-dimensional exhaustive search method to obtain, in a reasonable time, the optimal solution of a nonlinear programming problem. It is more relevant in the present day non-mainframe computing scenario where an estimated 95% computing resources remains unutilized and computing speed touches petaflops. While the processor speed is doubling every 18 months, the band width is doubling every 12 months, and the hard disk space is doubling every 9 months. A randomized search algorithm or, equivalently, an evolutionary search method is often used instead of an exhaustive search algorithm. The reason is that a randomized approach is usually polynomial-time, i.e., fast while an exhaustive search method is exponential-time i.e., slow. We discuss the increasing importance of exhaustive search in optimization with the steady increase of computing power for solving many real-world problems of reasonable size. We also discuss the computational error and complexity of the search algorithm focusing on the fact that no measuring device can usually measure a quantity with an accuracy greater than 0.005%. We stress the fact that the quality of solution of the exhaustive search - a deterministic method - is better than that of randomized search. In 21 st century computing environment, exhaustive search cannot be left aside as an untouchable and it is not always exponential. We also describe a possible application of these algorithms in improving the efficiency of solar cells - a real hot topic - in the current energy crisis. These algorithms could be excellent tools in the hands of experimentalists and could save not only large amount of time needed for experiments but also could validate the theory against experimental results fast.

Sen, Syamal K.↗
DOE OSTI2020

Assessment of software methods for estimating protein-protein relative binding affinities

A growing number of computational tools have been developed to accurately and rapidly predict the impact of amino acid mutations on protein-protein relative binding affinities. Such tools have many applications, for example, designing new drugs and studying evolutionary mechanisms. In the search for accuracy, many of these methods employ expensive yet rigorous molecular dynamics simulations. By contrast, non-rigorous methods use less exhaustive statistical mechanics, allowing for more efficient calculations. However, it is unclear if such methods retain enough accuracy to replace rigorous methods in binding affinity calculations. This trade-off between accuracy and computational expense makes it difficult to determine the best method for a particular system or study. Here, eight non-rigorous computational methods were assessed using eight antibody-antigen and eight non-antibody-antigen complexes for their ability to accurately predict relative binding affinities (ΔΔG) for 654 single mutations. In addition to assessing accuracy, we analyzed the CPU cost and performance for each method using a variety of physico-chemical structural features. This allowed us to posit scenarios in which each method may be best utilized. Most methods performed worse when applied to antibody-antigen complexes compared to non-antibody-antigen complexes. Rosetta-based JayZ and EasyE methods classified mutations as destabilizing (ΔΔG < -0.5 kcal/mol) with high (83–98%) accuracy and a relatively low computational cost for non-antibody-antigen complexes. Some of the most accurate results for antibody-antigen systems came from combining molecular dynamics with FoldX with a correlation coefficient (r) of 0.46, but this was also the most computationally expensive method. Overall, our results suggest these methods can be used to quickly and accurately predict stabilizing versus destabilizing mutations but are less accurate at predicting actual binding affinities. This study highlights the need for continued development of reliable, accessible, and reproducible methods for predicting binding affinities in antibody-antigen proteins and provides a recipe for using current methods.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Predicting Band-Gap of Inorganic Materials Using Neuromorphic Graph Learning

Predicting properties of inorganic materials is a heavily researched topic, with several new prediction approaches emerging as competitors. One such competitor is graph neural networks, which leverage the structure of the graph to aid in the prediction process. In this work, we propose integration of neuromorphic computation into the graph neural network pipeline. We call this approach Neuromorphic Graph Learning (NGL). We utilize the NGL approach to leverage evolutionary algorithms and a novel Spike Pipeline for Raster Analysis (SPIRE) for the prediction of band gap in inorganic materials.

Mulet, Ian [University of Tennessee (UT)]↗
NASA NTRS2010

Computer-Automated Evolution of Spacecraft X-Band Antennas

A document discusses the use of computer- aided evolution in arriving at a design for X-band communication antennas for NASA s three Space Technology 5 (ST5) satellites, which were launched on March 22, 2006. Two evolutionary algorithms, incorporating different representations of the antenna design and different fitness functions, were used to automatically design and optimize an X-band antenna design. A set of antenna designs satisfying initial ST5 mission requirements was evolved by use these algorithms. The two best antennas - one from each evolutionary algorithm - were built. During flight-qualification testing of these antennas, the mission requirements were changed. After minimal changes in the evolutionary algorithms - mostly in the fitness functions - new antenna designs satisfying the changed mission requirements were evolved and within one month of this change, two new antennas were designed and prototypes of the antennas were built and tested. One of these newly evolved antennas was approved for deployment on the ST5 mission, and flight-qualified versions of this design were built and installed on the spacecraft. At the time of writing the document, these antennas were the first computer-evolved hardware in outer space.

Lohn, Jason D.↗
DOE OSTI2023

Predicting ecosystem metaphenome from community metagenome: A grand challenge for environmental biology

Abstract Elucidating how an organism's characteristics emerge from its DNA sequence has been one of the great triumphs of biology. This triumph has cumulated in sophisticated computational models that successfully predict how an organism's detailed phenotype emerges from its specific genotype. Inspired by that effort's vision and empowered by its methodologies, a grand challenge is described here that aims to predict the biotic characteristics of an ecosystem, its metaphenome, from nucleic acid sequences of all the species in its community, its metagenome. Meeting this challenge would integrate rapidly advancing abilities of environmental nucleic acids (eDNA and eRNA) to identify organisms, their ecological interactions, and their evolutionary relationships with advances in mechanistic models of complex ecosystems. Addressing the challenge would help integrate ecology and evolutionary biology into a more unified and successfully predictive science that can better help describe and manage ecosystems and the services they provide to humanity.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1989

Aircraft integrated design and analysis: A classroom experience

AAE 451 is the capstone course required of all senior undergraduates in the School of Aeronautics and Astronautics at Purdue University. During the past year the first steps of a long evolutionary process were taken to change the content and expectations of this course. These changes are the result of the availability of advanced computational capabilities and sophisticated electronic media availability at Purdue. This presentation will describe both the long range objectives and this year's experience using the High Speed Commercial Transport design, the AIAA Long Duration Aircraft design and RPV design proposal as project objectives. The central goal of these efforts is to provide a user-friendly, computer-software-based environment to supplement traditional design course methodology. The Purdue University Computer Center (PUCC), the Engineering Computer Network (ECN) and stand-alone PC's are being used for this development. This year's accomplishments center primarily on aerodynamics software obtained from NASA/Langley and its integration into the classroom. Word processor capability for oral and written work and computer graphics were also blended into the course. A total of ten HSCT designs were generated, ranging from twin-fuselage aircraft, forward swept wing aircraft to the more traditional delta and double-delta wing aircraft. Four Long Duration Aircraft designs were submitted, together with one RPV design tailored for photographic surveillance.

Weisshaar, Terrence A.↗
NASA NTRS1988

Aircraft integrated design and analysis: A classroom experience

AAE 451 is the capstone course required of all senior undergraduates in the School of Aeronautics and Astronautics at Purdue University. During the past year the first steps of a long evolutionary process were taken to change the content and expectations of this course. These changes are the result of the availability of advanced computational capabilities and sophisticated electronic media availability at Purdue. This presentation will describe both the long range objectives and this year's experience using the High Speed Commercial Transport (HSCT) design, the AIAA Long Duration Aircraft design and a Remotely Piloted Vehicle (RPV) design proposal as project objectives. The central goal of these efforts was to provide a user-friendly, computer-software-based, environment to supplement traditional design course methodology. The Purdue University Computer Center (PUCC), the Engineering Computer Network (ECN), and stand-alone PC's were used for this development. This year's accomplishments centered primarily on aerodynamics software obtained from the NASA Langley Research Center and its integration into the classroom. Word processor capability for oral and written work and computer graphics were also blended into the course. A total of 10 HSCT designs were generated, ranging from twin-fuselage and forward-swept wing aircraft, to the more traditional delta and double-delta wing aircraft. Four Long Duration Aircraft designs were submitted, together with one RPV design tailored for photographic surveillance. Supporting these activities were three video satellite lectures beamed from NASA/Langley to Purdue. These lectures covered diverse areas such as an overview of HSCT design, supersonic-aircraft stability and control, and optimization of aircraft performance. Plans for next year's effort will be reviewed, including dedicated computer workstation utilization, remote satellite lectures, and university/industrial cooperative efforts.

Source record↗
NASA NTRS1974

On the theory of thermal runaway in the hydrogen envelope of a white dwarf

An evolutionary sequence was calculated for a white dwarf on which a hydrogen rich envelope is assumed to increase with time. The stellar models were computed by integrating numerically the system of stellar structure equations by means of the Henyey method. The accretion of matter was assumed to be quasi-static. Near the point of the chemical discontinuity, a temperature maximum is shown to arise, and hydrogen ignites; a thin shell energy source is formed which is thermally unstable. The resulting thermal runaway was investigated numerically and by means of a simple approximation based on the energy balance in the hydrogen burning shell source.

Redkoborodyy, Y. N.↗
NASA NTRS1978

Nuclear fusion and carbon flashes on neutron stars

This paper reports on detailed calculations of the thermal evolution of the carbon-burning shells in the envelopes of accreting neutron stars for mass-accretion rates of 1 hundred-billionth to 2 billionths of a solar mass per yr and neutron-star masses of 0.56 and 1.41 solar masses. The work of Hansen and Van Horn (1975) is extended to higher densities, and a more detailed treatment of nuclear processing in the hydrogen- and helium-burning regions is included. Results of steady-state calculations are presented, and results of time-dependent computations are examined for accretion rates of 3 ten-billionths and 1 billionth of solar mass per yr. It is found that two evolutionary sequences lead to carbon flashes and that the carbon abundance at the base of the helium shell is a strong function of accretion rate. Upper limits are placed on the accretion rates at which carbon flashes will be important.

Taam, R. E.↗
NASA NTRS2003

Search-based optimization

The problem of determining the minimum cost hypothetical ancestral sequences for a given cladogram is known to be NP-complete (Wang and Jiang, 1994). Traditionally, point estimations of hypothetical ancestral sequences have been used to gain heuristic, upper bounds on cladogram cost. These include procedures with such diverse approaches as non-additive optimization of multiple sequence alignment, direct optimization (Wheeler, 1996), and fixed-state character optimization (Wheeler, 1999). A method is proposed here which, by extending fixed-state character optimization, replaces the estimation process with a search. This form of optimization examines a diversity of potential state solutions for cost-efficient hypothetical ancestral sequences and can result in greatly more parsimonious cladograms. Additionally, such an approach can be applied to other NP-complete phylogenetic optimization problems such as genomic break-point analysis. c2003 The Willi Hennig Society. Published by Elsevier Science (USA). All rights reserved.

Non-NASA Center↗
NASA NTRSDate not supplied

Recent Progress in OVERFLOW Convergence Improvements

Improvements have been made to the implicit symmetric successive overrelaxation algorithm in the OVERFLOW 2.3 structured, overset grid, computational fluid dynamics flow solver. These improvements, consisting of implicit boundary conditions, improved flux Jacobian linearizations, and CFL number ramping, are a series of evolutionary changes to the linear solver that have resulted in increased nonlinear convergence rates and faster time to solution. A series of test cases are presented that demonstrate the effect of the changes through comparison with the original SSOR path and other linear solver implementations within OVERFLOW.

Joseph M Derlaga↗