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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Rapid flame doping of Co to WS 2 for efficient hydrogen evolution

Transition metal sulfides have been widely studied as electrocatalysts for the hydrogen evolution reaction (HER). Though elemental doping is an effective way to enhance sulfide activity for the HER, most studies have only focused on the effect of doping sulfide edge sites. Few studies have investigated the effect of doping the basal plane or the effect of doping concentration on basal plane activity. Probing the dopant concentration dependence of HER activity is challenging due to experimental difficulties in controlling dopant incorporation. We overcome this challenge by first synthesizing doped transition metal oxides and then sulfurizing the oxides to sulfides, yielding core/shell Co-doped WS 2 /W 18 O 49 nanotubes with a tunable amount of Co. Our combined density functional theory (DFT) calculations and experiments demonstrate that the HER activity of basal plane WS 2 changes non-monotonically with the concentration of Co due to local changes in the binding energy of H and the formation energy of S-vacancies. At an optimal Co doping concentration, the overpotential to reach -10 mA cm -2 is reduced by 210 mV, and the Tafel slope is reduced from 122 to 49 mV per decade (mV dec -1 ) compared to undoped WS 2 nanotubes.

08 HYDROGEN↗
DOE OSTI2020

Catalytic strategy for conversion of fructose to organic dyes, polymers, and liquid fuels

We illustrate a process to produce a versatile platform chemical from biomass-derived fructose for organic dye, polymer, and liquid fuel industries. An aldol-condensed chemical (HAH) is synthesized as a platform chemical from fructose by catalytic reactions in acetone/water solvent with non-noble metal catalysts (e.g., HCl, NaOH). Then, selective reactions (e.g., etherification, reduction, dimerization) of the functional groups, such as enone and hydroxyl groups, in the HAH molecule enable applications in organic dyes and polyether precursors. High yields of target products, such as 5-(hydroxymethyl) furfural (HMF) (85.9% from fructose) and HAH (86.3% from HMF) are achieved by sequential dehydration and aldol-condensation with a simple purification process (>99% HAH purity). The use of non-noble metal catalysts, the high yield of each reaction, and the simple purification of the target product allow for beneficial economics of the process. Techno-economic analysis indicates that the process produces HAH at minimum selling price (MSP) of $1958 per ton. The MSP of HAH product allows the economic viability of applications in organic dye and polyether markets by replacing its counterparts, such as anthraquinone ($3200-$3900 per ton) and bisphenol-A ($1360-$1720 per ton).

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

Analytical gradients for molecular-orbital-based machine learning

We report molecular-orbital-based machine learning (MOB-ML) enables the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. Here, we present the derivation, implementation, and numerical demonstration of MOB-ML analytical nuclear gradients, which are formulated in a general Lagrangian framework to enforce orthogonality, localization, and Brillouin constraints on the molecular orbitals. The MOB-ML gradient framework is general with respect to the regression technique (e.g., Gaussian process regression or neural networks) and the MOB feature design. We show that MOB-ML gradients are highly accurate compared to other ML methods on the ISO17 dataset while only being trained on energies for hundreds of molecules compared to energies and gradients for hundreds of thousands of molecules for the other ML methods. The MOB-ML gradients are also shown to yield accurate optimized structures at a computational cost for the gradient evaluation that is comparable to a density-corrected density functional theory calculation.

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

On the molecular correlations that result in field-dependent conductivities in electrolyte solutions

Employing recent advances in response theory and nonequilibrium ensemble reweighting, we study the dynamic and static correlations that give rise to an electric field-dependent ionic conductivity in electrolyte solutions. We consider solutions modeled with both implicit and explicit solvents, with different dielectric properties, and at multiple concentrations. Implicit solvent models at low concentrations and small dielectric constants exhibit strongly field-dependent conductivities. We compare these results to Onsager-Wilson theory of the Wien effect, which provides a qualitatively consistent prediction at low concentrations and high static dielectric constants but is inconsistent away from these regimes. The origin of the discrepancy is found to be increased ion correlations under these conditions. Explicit solvent effects act to suppress nonlinear responses, yielding a weakly field-dependent conductivity over the range of physically realizable field strengths. By decomposing the relevant time correlation functions, we find that the insensitivity of the conductivity to the field results from the persistent frictional forces on the ions from the solvent. Our findings illustrate the utility of nonequilibrium response theory in rationalizing nonlinear transport behavior.

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

Efficiency of surface plasmon excitation at the photonic crystal – metal interface

We report the results of a theoretical investigation of light wave transformation in a one-dimensional photonic crystal. The scheme considered comprises an incident wave directed in parallel with layers of the photonic crystal under an assumption that the wave vector is far from a forbidden zone. Expressions for propagating and evanescent electromagnetic waves in a periodic medium of the photonic crystal are obtained. It is found that the transverse structure of the propagating wave comprises a strong constant component and a weak oscillating component with a period determined by that of the photonic crystal. On the contrary, the dependence of evanescent waves on transverse coordinates is presented by a strong oscillating component and a weak constant component. The process of transformation of propagating waves to evanescent waves at a crystal – metal interface is investigated. Parameters of the photonic crystal typical for synthetic opals are used in all numerical simulations. The theoretical approach elaborated yields in an explicit form the dependence of the amplitude of a generated surface wave on the period of the dielectric function modulation in the photonic crystal. The results obtained show that in the conditions close to plasmon resonance the amplitude of the surface wave may be on the order of or even exceed that of the initial incident wave. (light wave transformation)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Light yield quenching and quenching remediation in liquid scintillator detectors

Quenching of light emission from an LAB based scintillator by the addition of organic amines and carboxylic acids is examined. Chemical functional groups of the quenching agents play an important role in this reduction. It is shown that "salt" formation at a 1:1 mole ratio in a mixed amine-acid system, reduces quenching by a factor of ~ 2. Supporting NMR spectra are presented. Finally, this "quenching neutralization" has the potential to reduce the light loss incurred when metals complexed with quenching agents are loaded into organic scintillators.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Prompt fission product yields in the U 238 ( n , f ) reaction

Background: Significant yield discrepancies (500-600%) were reported recently between experi- mental results and predictions (from the GEF model) and evaluations (from the JEFF-3.1.1 and ENDF/B-VII.1 libraries) for Mo and Sn fission-fragment yields in fast-neutron induced reactions on 238 U using γ-γ-γ coincidence spectroscopy. The model/evaluations also predict Mo and Sn fragments that are on average ~1 to 2 neutrons richer than the experimental results. Purpose: γ-γ-γ coincidence spectroscopy favors detection of higher-multiplicity γ-ray cascades. An alternative approach is determining the fragment yields using single-γ-ray spectroscopy, as it was attempted here for selected cases where it was feasible. Advantages/drawbacks in both approaches need to be understood and potential systematic errors in the experimental results should be addressed using theoretical models. Methods: Fast neutrons from the LANSCE WNR facility were used to induce fission on 238 U. The emitted γ rays were measured with the GEANIE spectrometer. Results: The yield of selected even-even fission fragments was determined. The selection was based on the ability to reliably determine excitation functions for the detected γ rays. Conclusions: Our single-γ-ray results provide better agreement between experiment and predictions/evaluations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Evidence for Dissociation and Ionization in Shock Compressed Nitrogen to 800 GPa

Triple bonding in the nitrogen molecule (N 2 ) is among the strongest chemical bonds with a dissociation enthalpy of 9.8 eV/molecule. Nitrogen is therefore an excellent test bed for theoretical and numerical methods aimed at understanding how bonding evolves under the influence of the extreme pressures and temperatures of the warm dense matter regime. Here, we report laser-driven shock experiments on fluid molecular nitrogen up to 800 GPa and 4.0 g/cm 3 . Line-imaging velocimetry measurements and impedance matching method with a quartz reference yield shock equation of state data of initially precompressed nitrogen. Comparison with numerical simulations using path integral Monte Carlo and density functional theory molecular dynamics reveals clear signatures of chemical dissociation and the onset of L-shell ionization. Furthermore, combining data along multiple shock Hugoniot curves starting from densities between 0.76 and 1.29 g/cm 3 , our study documents how pressure and density affect these changes in chemical bonding and provides benchmarks for future theoretical developments in this regime, with applications for planetary interior modeling, high energy density science, and inertial confinement fusion research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A General Framework for Bounding Approximate Dynamic Programming Schemes

For years, there has been interest in approximation methods for solving dynamic programming problems, because of the inherent complexity in computing optimal solutions characterized by Bellman’s principle of optimality. A wide range of approximate dynamic programming (ADP) methods now exists. It is of great interest to guarantee that the performance of an ADP scheme be at least some known fraction, say ß , of optimal. This letter introduces a general approach to bounding the performance of ADP methods, in this sense, in the stochastic setting. The approach is based on new results for bounding greedy solutions in string optimization problems, where one has to choose a string (ordered set) of actions to maximize an objective function. This bounding technique is inspired by submodularity theory, but submodularity is not required for establishing bounds. Instead, the bounding is based on quantifying certain notions of curvature of string functions; the smaller the curvatures the better the bound. The key insight is that any ADP scheme is a greedy scheme for some surrogate string objective function that coincides in its optimal solution and value with those of the original optimal control problem. The ADP scheme then yields to the bounding technique mentioned above, and the curvatures of the surrogate objective determine the value ß of the bound. The surrogate objective and its curvatures depend on the specific ADP.

discrete event systems↗
DOE OSTI2015

Determination of the optimal tolerance for MLC positioning in sliding window and VMAT techniques

Purpose: Several authors have recommended a 2 mm tolerance for multileaf collimator (MLC) positioning in sliding window treatments. In volumetric modulated arc therapy (VMAT) treatments, however, the optimal tolerance for MLC positioning remains unknown. In this paper, the authors present the results of a multicenter study to determine the optimal tolerance for both techniques. Methods: The procedure used is based on dynalog file analysis. The study was carried out using seven Varian linear accelerators from five different centers. Dynalogs were collected from over 100 000 clinical treatments and in-house software was used to compute the number of tolerance faults as a function of the user-defined tolerance. Thus, the optimal value for this tolerance, defined as the lowest achievable value, was investigated. Results: Dynalog files accurately predict the number of tolerance faults as a function of the tolerance value, especially for low fault incidences. All MLCs behaved similarly and the Millennium120 and the HD120 models yielded comparable results. In sliding window techniques, the number of beams with an incidence of hold-offs >1% rapidly decreases for a tolerance of 1.5 mm. In VMAT techniques, the number of tolerance faults sharply drops for tolerances around 2 mm. For a tolerance of 2.5 mm, less than 0.1% of the VMAT arcs presented tolerance faults. Conclusions: Dynalog analysis provides a feasible method for investigating the optimal tolerance for MLC positioning in dynamic fields. In sliding window treatments, the tolerance of 2 mm was found to be adequate, although it can be reduced to 1.5 mm. In VMAT treatments, the typically used 5 mm tolerance is excessively high. Instead, a tolerance of 2.5 mm is recommended.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2012

Molecular insights into how a deficiency of amylose affects carbon allocation -- carbohydrate and oil analyses and gene expression profiling in the seeds of a rice waxy mutant

Background: Understanding carbon partitioning in cereal seeds is of critical importance to develop cereal crops with enhanced starch yields for food security and for producing specified end-products high in amylose, β-glucan, or fructan, such as functional foods or oils for biofuel applications. Waxy mutants of cereals have a high content of amylopectin and have been well characterized. However, the allocation of carbon to other components, such as β-glucan and oils, and the regulation of the altered carbon distribution to amylopectin in a waxy mutant are poorly understood. In this study, we used a rice mutant, GM077, with a low content of amylose to gain molecular insight into how a deficiency of amylose affects carbon allocation to other end products and to amylopectin. We used carbohydrate analysis, subtractive cDNA libraries, and qPCR to identify candidate genes potentially responsible for the changes in carbon allocation in GM077 seeds. Results: Carbohydrate analysis indicated that the content of amylose in GM077 seeds was significantly reduced, while that of amylopectin significantly rose as compared to the wild type BP034. The content of glucose, sucrose, total starch, cell-wall polysaccharides and oil were only slightly affected in the mutant as compared to the wild type. Suppression subtractive hybridization (SSH) experiments generated 116 unigenes in the mutant on the wild-type background. Among the 116 unigenes, three, AGP, ISA1 and SUSIBA2-like, were found to be directly involved in amylopectin synthesis, indicating their possible roles in redirecting carbon flux from amylose to amylopectin. A bioinformatics analysis of the putative SUSIBA2-like binding elements in the promoter regions of the upregulated genes indicated that the SUSIBA2-like transcription factor may be instrumental in promoting the carbon reallocation from amylose to amylopectin. Conclusion: Analyses of carbohydrate and oil fractions and gene expression profiling on a global scale in the rice waxy mutant GM077 revealed several candidate genes implicated in the carbon reallocation response to an amylose deficiency, including genes encoding AGPase and SUSIBA2-like. We believe that AGP and SUSIBA2 are two promising targets for classical breeding and/or transgenic plant improvement to control the carbon flux between starch and other components in cereal seeds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

The Effect of Diel Temperature and Light Cycles on the Growth of Nannochloropsis oculata in a Photobioreactor Matrix

A matrix of photobioreactors integrated with metabolic sensors was used to examine the combined impact of light and temperature variations on the growth and physiology of the biofuel candidate microalgal species Nannochloropsis oculata. The experiments were performed with algal cultures maintained at a constant 20 °C versus a °15 C to 25 °C diel temperature cycle, where light intensity also followed a diel cycle with a maximum irradiance of 1920 mmol photons m -2 s -1 . No differences in algal growth (Chlorophyll a) were found between the two environmental regimes; however, the metabolic processes responded differently throughout the day to the change in environmental conditions. The variable temperature treatment resulted in greater damage to photosystem II due to the combined effect of strong light and high temperature. Cellular functions responded differently to conditions before midday as opposed to the afternoon, leading to strong hysteresis in dissolved oxygen concentration, quantum yield of photosystem II and net photosynthesis. Overnight metabolism performed differently, probably as a result of the temperature impact on respiration. Our photobioreactor matrix has produced novel insights into the physiological response of Nannochloropsis oculata to simulated environmental conditions. This information can be used to predict the effectiveness of deploying Nannochloropsis oculata in similar field conditions for commercial biofuel production.

09 BIOMASS FUELS↗
DOE OSTI2012

Phenomenological models of the energy dependence in fission

We present a detailed analysis of two phenomenological models of nuclear fission, with a particular emphasis on the mechanisms used by those models to predict fragment properties from induced fission, as a function of incident energy. The formalism for both models is presented and applied to the study of fission-fragment properties (yields and energies) for the 235 U (n,f) and 239 Pu (n,f) reactions. The goal of this report is to lay the foundation for a hybrid approach where the advantages of the internal consistency of microscopic calculations (based on an effective interaction between protons and neutrons) can be combined with the adaptability of phenomenological models tuned to known data. This hybrid approach can in principle lead to more predictive power and accuracy than either microscopic or phenomenological models alone.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Sapphire Energy - Integrated Algal Biorefinery

Sapphire Energy, Inc. (SEI) is a leader in large-scale photosynthetic algal biomass production, with a strongly cohesive research, development, and operations program. SEI takes a multidiscipline approach to integrate lab-based strain selection, cultivation and harvest and production scale, and extraction for the production of Green Crude oil, a drop in replacement for traditional crude oil.. SEI’s technical accomplishments since 2007 have produced a multifunctional platform that can address needs for fuel, feed, and other higher value products. Figure 1 outlines SEI’s commercialization process, including Green Crude production and refinement to drop in fuel replacements. The large scale algal biomass production facility, the SEI Integrated Algal Biorefinery (IABR), was built in Luna County near Columbus, New Mexico (see fig 2). The extraction unit was located at the existing SEI facility in Las Cruces, New Mexico, approximately 95 miles from the IABR. The IABR facility was constructed on time and on budget, and the extraction unit expansion to accommodate the biomass output from the IABR was completed in October 2012. The IABR facility uses open pond cultivation with a proprietary harvesting method to produce algal biomass; this biomass is then shipped to the extraction facility for conversion to Green Crude. The operation of the IABR and the extraction facilities has demonstrated the critical integration of traditional agricultural techniques with algae cultivation knowledge for algal biomass production, and the successful conversion of the biomass to Green Crude. All primary unit operations are de-risked, and at a scale suitable for process demonstration. The results are stable, reliable, and long-term cultivation of strains for year round algal biomass production. From June 2012 to November 2014, the IABR and extraction facilities produced 524 metric tons (MT) of biomass (on a dry weight basis), and 2,587 gallons of Green Crude. Additionally, the IABR demonstrated significant year over year yield improvements (2013 to 2014), and reduction in the cost of biomass production. Therefore, the IABR fulfills a number of critical functions in SEI’s integrated development pipeline. These functions are critical in general for the commercialization of algal biomass production and production of biofuels from algal biomass.

09 BIOMASS FUELS↗
DOE OSTI2019

Composition-Based Density Model for High Level Waste Glasses

In this report, the Savannah River National Laboratory (SRNL) provides a first-principles model capable of predicting the density of high-level waste (HLW) glass based on the glass composition. The model relies on the additivity of the specific volume of bound glass oxides to obtain a quantitative evaluation of the approximate glass density. A database of glass densities and compositions was compiled from various sources including previous Defense Waste Processing Facility (DWPF) variability study glasses, HLW studies from other institutions, and literature references. There are a total of 1104 glass compositions in the database with densities ranging from 2.224 g/cm 3 to 3.997 g/cm 3 . The breadth of the compositional coverage space is reported as well. A predictive method was investigated in which the glass density was calculated as a function of the weighted partial molar volumes of the individual glass oxides and the molar mass of the glass. This method yielded a high correlation between the predicted density and the measured density. In addition, a linear regression of these predictions indicated that the predicted value was equal to the measured within the bounds of analytical uncertainty. The following conclusions were drawn from the results of these analyses: 1. Measured glass density is highly correlated with glass composition (R 2 ≈ 0.95). 2. The correlation between glass density and glass composition can be expressed as either: a. A weighted sum of the individual oxide glass-component densities, or b. A weighted sum of the individual oxide glass-component partial molar volumes. 3. A linear regression of the predicted density via partial molar volume method to the measured density yields a slope of 0.9975 and an intercept of -0.0007 – the uncertainty interval associated with these coefficients contain one and zero, respectively. 4. The fitted coefficients and associated uncertainty intervals of the linear regression of the predicted density via the partial molar volume method to the measured density suggest that the predicted theoretical density is, within analysis uncertainty, equal to the measured density of the glass. It is recommended that glass density measurements included with the variability study for each sludge batch be discontinued. In their place, SRNL will calculate a bounding glass density value for the frit/sludge system using the model. It is also recommended that DWPF implement the density model as part of the fissile loading determination portion of the SME acceptability process. Details for implementation are provided in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Investigation of encapsulin nanocompartment systems as a scaffold for biomaterials synthesis in Rhodococcus species (Annual Report 2025)

Engineered protein compartmentalization systems hold significant promise to enhance reaction efficiencies through co-localization, concentration, and sequestration of biosynthetic pathways. As such, they have the potential to enable the bioproduction of next generation bioproducts and biomaterials in genetically engineered microbes in support of DOE’s mission to build a strong bioeconomy. Among systems of particular interest are protein nanocompartment systems called encapsulins that are natively produced by a variety of bacteria including those with a high potential for bioproduction. This ECRP project is focused on understanding how encapsulins can be used to enhance the biosynthesis of next-generation biomaterials in Rhodococcus species. Specifically, we seek: (1) to probe the mechanistic basis for how these compartments are regulated, biosynthesized, and maintained, and (2) to engineer these systems to achieve new biosynthetic functions (e.g., alkene, inorganic nanoparticle biosynthesis). We anticipate that this work will establish encapsulin compartmentalization systems as a means of improving yields and enabling biosynthetic routes toward new biomaterials, thus advancing the U.S. bioeconomy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Investigation of encapsulin nanocompartment systems as a scaffold for biomaterials synthesis in Rhodococcus species (Annual Report 2025)

Engineered protein compartmentalization systems hold significant promise to enhance reaction efficiencies through co-localization, concentration, and sequestration of biosynthetic pathways. As such, they have the potential to enable the bioproduction of next generation bioproducts and biomaterials in genetically engineered microbes in support of DOE’s mission to build a strong bioeconomy. Among systems of particular interest are protein nanocompartment systems called encapsulins that are natively produced by a variety of bacteria including those with a high potential for bioproduction. This ECRP project is focused on understanding how encapsulins can be used to enhance the biosynthesis of next-generation biomaterials in Rhodococcus species. Specifically, we seek: (1) to probe the mechanistic basis for how these compartments are regulated, biosynthesized, and maintained, and (2) to engineer these systems to achieve new biosynthetic functions (e.g., alkene, inorganic nanoparticle biosynthesis). We anticipate that this work will establish encapsulin compartmentalization systems as a means of improving yields and enabling biosynthetic routes toward new biomaterials, thus advancing the U.S. bioeconomy.

59 BASIC BIOLOGICAL SCIENCES↗

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