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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

U.S. Department of Energy Basic Research Opportunities in Genomic Science to Advance the Production of Biofuels and Bioproducts from Plant Biomass: White Paper

The Genomic Science program of the Office of Biological and Environmental Research (BER) within the U.S. Department of Energy (DOE) Office of Science focuses on understanding microbes, microbial communities, and plants as integrated systems of relevance to DOE’s energy and environmental missions. One aspect of the program seeks to develop the fundamental science, research technologies, and knowledgebase necessary to enable the cost-effective, sustainable production of biofuels and bioproducts from plant biomass. This initial potential of biomass was outlined in the Billion-Ton Study (U.S. DOE 2005; update, U.S. DOE 2011a). Achieving multiple societal benefits underlies DOE’s research efforts to support a viable and sustainable domestic lignocellulosic advanced biofuels and bioproducts industry. These benefits include ensuring future energy security, lowering greenhouse gas production to mitigate climate impacts, diversifying the range of available biobased products, producing less toxic chemicals and byproducts, creating jobs in rural areas, and improving the U.S. trade balance. An earlier DOE workshop sought ways to realize these benefits by accelerating the emergence of a robust, new cellulosic ethanol industry. The resulting report, Breaking the Biological Barriers to Cellulosic Ethanol (U.S. DOE 2006), outlined a path toward this future, emphasizing integrated research opportunities, from feedstock development to conversion technologies.

09 BIOMASS FUELS↗
DOE OSTI2015

Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms

The development of algorithms to optimize reaction pathways between reactants and products is an active area of study. Existing algorithms typically describe the path as a discrete series of images (chain of states) which are moved downhill toward the path, using various reparameterization schemes, constraints, or fictitious forces to maintain a uniform description of the reaction path. The Variational Reaction Coordinate (VRC) method is a novel approach that finds the reaction path by minimizing the variational reaction energy (VRE) of Quapp and Bofill. The VRE is the line integral of the gradient norm along a path between reactants and products and minimization of VRE has been shown to yield the steepest descent reaction path. In the VRC method, we represent the reaction path by a linear expansion in a set of continuous basis functions and find the optimized path by minimizing the VRE with respect to the linear expansion coefficients. Improved convergence is obtained by applying constraints to the spacing of the basis functions and coupling the minimization of the VRE to the minimization of one or more points along the path that correspond to intermediates and transition states. The VRC method is demonstrated by optimizing the reaction path for the Müller-Brown surface and by finding a reaction path passing through 5 transition states and 4 intermediates for a 10 atom Lennard-Jones cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Updates to the Regional Seismic Travel Time (RSTT) Model: 2. Path-dependent Travel-time Uncertainty

Abstract The regional seismic travel time (RSTT) model and software were developed to improve travel-time prediction accuracy by accounting for three-dimensional crust and upper mantle structure. Travel-time uncertainty estimates are used in the process of associating seismic phases to events and to accurately calculate location uncertainty bounds (i.e. event location error ellipses). We improve on the current distance-dependent uncertainty parameterization for RSTT using a random effects model to estimate slowness (inverse velocity) uncertainty as a mean squared error for each model parameter. The random effects model separates the error between observed slowness and model predicted slowness into bias and random components. The path-specific travel-time uncertainty is calculated by integrating these mean squared errors along a seismic-phase ray path. We demonstrate that event location error ellipses computed for a 90% coverage ellipse metric (used by the Comprehensive Nuclear-Test-Ban Treaty Organization International Data Centre (IDC)), and using the path-specific travel-time uncertainty approach, are more representative (median 82.5% ellipse percentage) of true location error than error ellipses computed using distance-dependent travel-time uncertainties (median 70.1%). We also demonstrate measurable improvement in location uncertainties using the RSTT method compared to the current station correction approach used at the IDC (median 74.3% coverage ellipse).

58 GEOSCIENCES↗
DOE OSTI2017

A Novel Charge Sensitive Pre-Amplifier Structure for Biological Temperature Readout Applications

Charge sensitive pre-amplifier architectures have been studied for decades for various applications, most of which adopt a gain stage with capacitor feedback to integrate the signal and a reset path to provide DC bias. For the biological temperature readout front-end, we propose a novel structure without the gain stage, which implies a strong potential for fully integrated high frequency applications. The proposed design provides 0.94 mV/pC with high conversion linearity while consuming only 1.4 micro watts of power with buffer under a 1.2-V supply rail. The prototype occupying a chip area of 0.038 square millimeter is fabricated in 130 nm standard CMOS process.

Wang, Hangfeng↗
DOE OSTI2017

Scatter Signal Elimination by Localized Primary Modulation in Industrial Computed Radiography

In industrial computed radiography, same as the other projection imaging systems, quantitative integrated information of total beam path including the object is carried by primary part of the beam. It is well known that the accuracy of the image useful data carried by the primary part degrades by scattered part of the beam. In order to have the beam path quantitative information accurately, it is essential to obtain the primary part of the total signal purely. In current study, a practical approach using localized primary modulation has been proposed to extract the primary signal. A semi-transparent beam attenuation grid was used as the beam intensity modulator. Efficiency and accuracy of the approach was practically validated through thickness measurement of metallic planar steps as an illustrative example. Simplified practical implementation and availability of the required accessories are some of advantages of the proposed approach. The results are indicative of the fact that this approach can also be applied as a new technique in thickness measurement, yielding a noticeable accuracy improvement in the most radiography methods. A procedure is included to explain the approach implementation for thickness measurement in computed radiography systems. The procedure overcomes some practical limitations and difficulties of the approach adaptation for computed radiography.

42 ENGINEERING↗
DOE OSTI2022

Plant-based engineering for production of high-valued natural products

Plants are a unique source of complex specialized metabolites, many of which play significant roles in human society. In many cases, however, the availability of these metabolites from naturally occurring sources fails to meet current demands. Thus, there is much interest in expanding the production capacity of target plant molecules. Traditionally, plant breeding, chemical synthesis, and microbial fermentation are considered the primary routes towards large scale production of natural products. Here, in this paper, we explore the advances, challenges, and future of plant engineering as a complementary path. Although plants are an integral part of our food and agricultural systems and sustain an extensive array of chemical constituents, their complex genetics and physiology have prevented the optimal exploitation of plants as a production chassis. We highlight emerging engineering tools and scientific advances developed in recent years that have improved the prospects of using plants as a sustainable and scalable production platform. We also discuss technological limitations and overall economic outlook of plant-based production of natural products.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Nanotag-enabled photonic crystal fiber as quantitative surface-enhanced Raman scattering optofluidic platform

Core-shell nanotags that are active in surface-enhanced Raman scattering (SERS) and entrapped with thiocyanate (SCN) label molecules were immobilized in the air channels of suspended-core photonic crystal fiber (PCF) to impart quantitative capacity to SERS-based PCF optofluidic sensing platform. The Raman intensity of Rhodamine 6G increases with concentration, whereas the intensity of SCN remains constant when measured using this platform. The signal from the SCN label can be used as an internal reference to establish calibration for quantitative measurements of analytes of unknown concentrations. The long optical path-length PCF optofluidic platform integrated with SERS-active core-shell nanotags holds significant promise for sensitive quantitative chem/bio measurements with the added benefit of small sampling volume. The dependence of SERS intensity on the nanotag coverage density and PCF length was interpreted based on numerical-analytical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

State-specific tunneling lifetimes from classical trajectories: H-atom dissociation in electronically excited pyrrole

A trajectory method of calculating tunneling probabilities from phase integrals along straight line tunneling paths, originally suggested by Makri and Miller [J. Chem. Phys. 91, 4026 (1989)] and recently implemented by Truhlar and co-workers [Chem. Sci. 5, 2091 (2014)], is tested for one- and two-dimensional ab initio based potentials describing hydrogen dissociation in the {sup 1}B{sub 1} excited electronic state of pyrrole. The primary observables are the tunneling rates in a progression of bending vibrational states lying below the dissociation barrier and their isotope dependences. Several initial ensembles of classical trajectories have been considered, corresponding to the quasiclassical and the quantum mechanical samplings of the initial conditions. It is found that the sampling based on the fixed energy Wigner density gives the best agreement with the quantum mechanical dissociation rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

FRIB Cryogenic Distribution System and Status

The MSU-FRIB cryogenic distribution system supports the 2 K primary, 4 K primary, and 35 - 55 K shield operation of more than 70 loads in the accelerator and the experimental areas. It is based on JLab and SNS experience with bayonet-type disconnects between the loads and the distribution system for phased commissioning and maintenance. The linac transfer line, which features three separate transfer line segments for additional independence during phased commissioning at 4 K and 2 K, connects the folded arrangement of 49 cryomodules and 4 superconducting dipole magnets and a fourth transfer line supports the separator area cryo loads. The pressure reliefs for the transfer line process lines, located in the refrigeration room outside the tunnel/accelerator area, are piped to be vented outdoors. The transfer line designs integrate supply and return flow paths into a combined vacuum space. The main linac distribution segments are produced in a small number of standard configurations; a prototype of one such configuration has been fabricated at Jefferson Lab and has been installed at MSU to support testing of a prototype FRIB cryomodule.

Ganni, Venkatarao↗
DOE OSTI2017

First-principles and model simulation of all-optical spin reversal

All-optical spin switching is a potential trailblazer for information storage and communication at an unprecedented fast rate free of magnetic fields. However, the current wisdom is largely based on semiempirical models of effective magnetic fields and heat pulses, so it is difficult to provide high-speed design protocols for actual devices. In this paper we carry out a massively parallel first-principles and model calculation for 13 spin systems and magnetic layers, free of any effective field, to establish a simpler and alternative paradigm of laser-induced ultrafast spin reversal and to point out a path to a full-integrated photospintronic device. It is the interplay of the optical selection rule and sublattice spin orderings that underlines seemingly irreconcilable helicity-dependent and -independent switchings. Using realistic experimental parameters, we predict that strong ferrimagnets, in particular, Laves phase C15 rare-earth alloys, meet the telecommunication energy requirement of 10 fJ, thus allowing a cost-effective subpicosecond laser to switch spin in the gigahertz region.

36 MATERIALS SCIENCE↗
DOE OSTI2013

A Multi-Criteria Approach to Camera Motion Design for Volume Data Animation

We present an integrated camera motion design and path generation system for building volume data animations. Creating animations is an essential task in presenting complex scientific visualizations. Existing visualization systems use an established animation function based on keyframes selected by the user. This approach is limited in providing the optimal in-between views of the data. Alternatively, computer graphics and virtual reality camera motion planning is frequently focused on collision free movement in a virtual walkthrough. For semi-transparent, fuzzy, or blobby volume data the collision free objective becomes insufficient. Here, we provide a set of essential criteria focused on computing camera paths to establish effective animations of volume data. Our dynamic multi-criteria solver coupled with a force-directed routing algorithm enables rapid generation of camera paths. Once users review the resulting animation and evaluate the camera motion, they are able to determine how each criterion impacts path generation. In this paper, we demonstrate how incorporating this animation approach with an interactive volume visualization system reduces the effort in creating context-aware and coherent animations. This frees the user to focus on visualization tasks with the objective of gaining additional insight from the volume data.

42 ENGINEERING↗
DOE OSTI2025

ATcT — Active Thermochemical Tables Python Interface

SF-25-140 atct is a lightweight, Python client for the ATcT v1 API that enables programmatic access to high-accuracy thermochemical data and turnkey reaction-enthalpy analysis. The package implements full v1 endpoint coverage (species lookup by ATcT ID, name, formula, SMILES, InChI, CAS RN; covariance queries; health checks) with robust error handling, retries, and environment-based configuration for local/production endpoints. Beyond data retrieval, atct provides rigorously implemented reaction calculators that propagate uncertainties via either (i) a conventional independent-errors method (0 K or 298.15 K) or (ii) covariance-aware propagation using provided covariances at 298.15 K. Typed data classes ensure transparent, reproducible data structures and carry ATcT Thermochemical Network (TN) version identifiers for provenance. Dual import paths and comprehensive examples facilitate integration into research pipelines, enabling reproducible thermochemical calculations, automated validation, and downstream method development.

Bross, DavidHamilton [Argonne National Laboratory ↗
DOE OSTI2015

Analysis of Modeling Parameters on Threaded Screws

Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation properties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry cause issues when generating a mesh of the model. This paper will explore different approaches to model a screw-substrate connection. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. The results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.

42 ENGINEERING↗
DOE OSTI2015

A Reduced Order Model of Force Displacement Curves for the Failure of Mechanical Bolts in Tension.

Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation prop- erties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry causes issues when generating a mesh of the model. This report will explore different approaches to model a screw-substrate connec- tion. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. The results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.

42 ENGINEERING↗
DOE OSTI2015

Lignocellulosic Biomass for Advanced Biofuels and Bioproducts: Workshop Report, Washington, DC, June 23-24, 2014

Multiple societal benefits underlie the U.S. Department of Energy’s (DOE) support for a viable and sustainable domestic lignocellulosic advanced biofuels and bioproducts industry. These benefits include ensuring future energy security, lowering greenhouse gases to mitigate climate impacts, diversifying the range of available products, producing less toxic chemicals and byproducts, creating jobs in rural areas, and improving the trade balance. A DOE workshop sought ways to realize these benefits by accelerating the emergence of a robust, new cellulosic ethanol industry. The resulting report, Breaking the Biological Barriers to Cellulosic Ethanol (U.S. DOE 2006), outlined a path toward this future, emphasizing integrated research from feedstock development to conversion technologies. Since then, DOE’s Office of Biological and Environmental Research (BER), operating within the Office of Science, has supported transformational bioenergy research through the vertically integrated DOE Bioenergy Research Centers and development of biomass feedstocks and biofuels-relevant microbes. A number of important breakthroughs have resulted from this fundamental research and include the (1) demonstration that lignin composition and deposition can be genetically engineered to reduce plant cell wall recalcitrance without impacting plant viability; (2) development of effective pretreatments that can be adapted commercially to lower costs; (3) discoveries of novel microbes and enzymatic pathways for more efficient deconstruction of lignocellulosic biomass; (4) proof-of-concept research for consolidated bioprocessing (CBP; i.e., production of ethanol and other biofuels by naturally cellulolytic microbes); (5) metabolic engineering of microorganisms and plants for biological production of numerous advanced biofuels or their immediate precursors; and (6) identification of hundreds of new plant genes and developing an understanding of their role in cell wall biosynthesis.

09 BIOMASS FUELS↗
DOE OSTI2021

Leveraging Spin-Orbit Coupling in Ge/SiGe Heterostructures for Quantum Information Transfer

Hole spin qubits confined to lithographically - defined lateral quantum dots in Ge/SiGe heterostructures show great promise. On reason for this is the intrinsic spin - orbit coupling that allows all - electric control of the qubit. That same feature can be exploited as a coupling mechanism to coherently link spin qubits to a photon field in a superconducting resonator, which could, in principle, be used as a quantum bus to distribute quantum information. The work reported here advances the knowledge and technology required for such a demonstration. We discuss the device fabrication and characterization of different quantum dot designs and the demonstration of single hole occupation in multiple devices. Superconductor resonators fabricated using an outside vendor were found to have adequate performance and a path toward flip-chip integration with quantum devices is discussed. The results of an optical study exploring aspects of using implanted Ga as quantum memory in a Ge system are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Making Steppingstones out of Stumbling Blocks: A Bayesian Model Evidence Estimator with Application to Groundwater Transport Model Selection

Bayesian model evidence (BME) is a measure of the average fit of a model to observation data given all the parameter values that the model can assume. By accounting for the trade-off between goodness-of-fit and model complexity, BME is used for model selection and model averaging purposes. For strict Bayesian computation, the theoretically unbiased Monte Carlo based numerical estimators are preferred over semi-analytical solutions. This study examines five BME numerical estimators and asks how accurate estimation of the BME is important for penalizing model complexity. The limiting cases for numerical BME estimators are the prior sampling arithmetic mean estimator (AM) and the posterior sampling harmonic mean (HM) estimator, which are straightforward to implement, yet they result in underestimation and overestimation, respectively. We also consider the path sampling methods of thermodynamic integration (TI) and steppingstone sampling (SS) that sample multiple intermediate distributions that link the prior and the posterior. Although TI and SS are theoretically unbiased estimators, they could have a bias in practice arising from numerical implementation. For example, sampling errors of some intermediate distributions can introduce bias. We propose a variant of SS, namely the multiple one-steppingstone sampling (MOSS) that is less sensitive to sampling errors. We evaluate these five estimators using a groundwater transport model selection problem. SS and MOSS give the least biased BME estimation at an efficient computational cost. If the estimated BME has a bias that covariates with the true BME, this would not be a problem because we are interested in BME ratios and not their absolute values. On the contrary, the results show that BME estimation bias can be a function of model complexity. Thus, biased BME estimation results in inaccurate penalization of more complex models, which changes the model ranking. This was less observed with SS and MOSS as with the three other methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

NNSA Strategic Integrated Roadmap 2020-2044

The agency’s Strategic Integrated Road Map illustrates the path to achieving goals now and into the future. NNSA’s mission priorities include maintaining the stockpile, countering proliferation threats, keeping the nuclear Navy moving, applying world-class scientific and technological discoveries to real-world problems, and modernizing the infrastructure of the enterprise.

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