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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Communication: Programmable self-assembly of thin-shell mesostructures

For this article, we study numerically the possibility of programmable self-assembly of various thin-shell architectures. They include clusters isomorphic to fullerenes C 20 and C 60 , finite and infinite sheets, tube-shaped and toroidal mesostructures. Our approach is based on the recently introduced directionally functionalized nanoparticle platform, for which we employ a hybrid technique of Brownian dynamics with stochastic bond formation. By combining a number of strategies, we were able to achieve a near-perfect yield of the desired structures with a reduced “alphabet” of building blocks. Among those strategies are the following: the use of bending rigidity of the interparticle bond as a control parameter, programming the morphology with a seed architecture, use of chirality-preserving symmetries for reduction of the particle alphabet, and the hierarchic approach.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Towards the synthetic design of camelina oil enriched in tailored acetyl-triacylglycerols with medium-chain fatty acids

Here, the ability to manipulate expression of key biosynthetic enzymes has allowed the development of genetically modified plants that synthesise unusual lipids that are useful for biofuel and industrial applications. By taking advantage of the unique activities of enzymes from different species, tailored lipids with a targeted structure can be conceived. In this study we demonstrate the successful implementation of such an approach by metabolically engineering the oilseed crop Camelina sativa to produce 3-acetyl-1,2-diacyl-sn-glycerols (acetyl-TAGs) with medium-chain fatty acids (MCFAs). Different transgenic camelina lines that had been genetically modified to produce MCFAs through the expression of MCFA-specific thioesterases and acyltransferases were retransformed with the Euonymus alatus gene for diacylglycerol acetyltransferase (EaDAcT) that synthesises acetyl-TAGs. Concomitant RNAi suppression of acyl-CoA:diacylglycerol acyltransferase increased the levels of acetyl-TAG, with up to 77 mole percent in the best lines. However, the total oil content was reduced. Analysis of the composition of the acetyl-TAG molecular species using electrospray ionisation mass spectrometry demonstrated the successful synthesis of acetyl-TAG containing MCFAs. Field growth of high-yielding plants generated enough oil for quantification of viscosity. As part of an ongoing design–test–learn cycle, these results, which include not only the synthesis of ‘designer’ lipids but also their functional analysis, will lead to the future production of such molecules tailored for specific applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Atomistic calculations of dislocation core energy in aluminium

A robust molecular-dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: It does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and the Burgers vector. These calculations show that, for the face-centered-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elastic energy: E c = Asin 2 β + Bcos 2 β, and this dependence is independent of temperature between 100 and 300 K. By further analyzing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and the core radius of a perfect versus an extended dislocation. As a result, with our methodology, the dislocation core energy can accurately be accounted for in models of dislocation-mediated plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High‐quality genome‐scale metabolic modelling of Pseudomonas putida highlights its broad metabolic capabilities

Summary Genome‐scale reconstructions of metabolism are computational species‐specific knowledge bases able to compute systemic metabolic properties. We present a comprehensive and validated reconstruction of the biotechnologically relevant bacterium Pseudomonas putida KT2440 that greatly expands computable predictions of its metabolic states. The reconstruction represents a significant reactome expansion over available reconstructed bacterial metabolic networks. Specifically, i JN1462 (i) incorporates several hundred additional genes and associated reactions resulting in new predictive capabilities, including new nutrients supporting growth; (ii) was validated by in vivo growth screens that included previously untested carbon (48) and nitrogen (41) sources; (iii) yielded gene essentiality predictions showing large accuracy when compared with a knock‐out library and Bar‐seq data; and (iv) allowed mapping of its network to 82 P . putida sequenced strains revealing functional core that reflect the large metabolic versatility of this species, including aromatic compounds derived from lignin. Thus, this study provides a thoroughly updated metabolic reconstruction and new computable phenotypes for P . putida , which can be leveraged as a first step toward understanding the pan metabolic capabilities of Pseudomonas .

Microbiology↗
DOE OSTI2021

Information transfer as a framework for optimized phase imaging

In order to efficiently image a non-absorbing sample (a phase object), dedicated phase contrast optics are required. Typically, these optics are designed with the assumption that the sample is weakly scattering, implying a linear relation between a sample’s phase and its transmission function. In the strongly scattering, nonlinear case, the standard optics are ineffective, and the transfer functions used to characterize them are uninformative. We use the Fisher information (FI) to assess the efficiency of various phase imaging schemes and to calculate an information transfer function (ITF). We show that a generalized version of Zernike phase contrast is efficient given sufficient prior knowledge of the sample. We show that with no prior knowledge, a random sensing measurement yields a significant fraction of the available information. Finally, we introduce a generalized approach to common path interferometry that can be optimized to prioritize sensitivity to particular sample features. Each of these measurements can be performed using Fourier lenses and phase masks.

Koppell, Stewart↗
DOE OSTI2020

AMPPED LDRD: Advanced Models of the Physics & Phenomena of Electrical Discharge.

This Laboratory Directed Research and Development (LDRD) project aimed at addressing an unmet need for physics-based models that enable prediction of electrical breakdown in the presence of high voltage gradients and real-world environments. This project focused on understanding coupled plasma-surface feedback phenomena critical to electrical discharge processes and design of breakdown voltages, breakdown times, and breakdown paths. New secondary electron emission and coupled plasma-surface measurement methods and models were developed. Highly reproducible discharge experiments were developed to provide current-voltage data as a function of time, and methods were developed to condition electrodes for predictable discharge. To assess plasma-surface feedback mechanisms, new surface physics capabilities, including measurement systems for local and global photoemission yield and ion-induced secondary electron emission yield were developed. Discharge models were developed to incorporate these yields for predicting discharge behavior to understand influence of surface physics on discharge current and time evolution, and methods to accelerate these simulations were demonstrated. A key finding was that the initiation process of a non-vacuum discharge appears highly dependent on photoemission at the cathode. Advanced diagnostics were developed, including spatial electrical field imaging, spectroscopy of plasmas, and high-speed imaging of discharge event s in metal and dielectric environments. These diagnostics and improved electrical models are a step toward enabling quantitative design margins, assurance of safety architectures, and implementation of novel materials and technologies for wide ranging energy and electronics applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Novel Mutant Alleles Reveal a Role of the Extra-Large G Protein in Rice Grain Filling, Panicle Architecture, Plant Growth, and Disease Resistance

Plant growth and grain filling are the key agronomical traits for grain weight and yield of rice. The continuous improvement in rice yield is required for a future sustainable global economy and food security. The heterotrimeric G protein complex containing a canonical α subunit (RGA1) couples extracellular signals perceived by receptors to modulate cell function including plant development and grain weight. We hypothesized that, besides RGA1, three atypical, extra-large GTP-binding protein (XLG) subunits also regulate panicle architecture, plant growth, development, grain weight, and disease resistance. Here, we identified a role of XLGs in agronomic traits and stress tolerance by genetically ablating all three rice XLGs individually and in combination using the CRISPR/Cas9 genome editing in rice. For this study, eight (three single, two double, and three triple) null mutants were selected. Three XLG proteins combinatorically regulate seed filling, because loss confers a decrease in grain weight from 14% with loss of one XLG and loss of three to 32% decrease in grain weight. Null mutations in XLG2 and XLG4 increase grain size. The mutants showed significantly reduced panicle length and number per plant including lesser number of grains per panicle compared to the controls. Loss-of-function of all individual XLGs contributed to 9% more aerial biomass compared to wild type (WT). The double mutant showed improved salinity tolerance. Moreover, loss of the XLG gene family confers hypersensitivity to pathogens. Our findings suggest that the non-canonical XLGs play important roles in regulating rice plant growth, grain filling, panicle phenotype, stress tolerance, and disease resistance. Genetic manipulation of XLG s has the potential to improve agronomic properties in rice.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Microneedle-based electrical impedance sensor to monitor plant water status in real time

A sensor uses microneedle electrodes and multi-frequency electrical impedance spectroscopy to monitor plant water status in real time. The microneedle can be between 10 and 1000 microns in length, enabling precise placement in a variety of plant tissues. The impedance behavior can distinguish electrical properties and physiological functions of different plant tissue types. Therefore, impedance measurements can be used to monitor water stress to prevent irreversible damage to a plant and to enable improvement of plant biomass or fruit yield.

Hanson, David T.↗
DOE OSTI2018

Incorporation of benzimidazole linked polymers into Matrimid to yield mixed matrix membranes with enhanced CO 2 /N 2 selectivity

In this study, two different highly cross-linked benzimidazole linked polymers (BILPs) displaying high surface area were successfully incorporated into Matrimid polymer to form a series of new mixed matrix membranes (MMMs). The surface functionality of the BILPs, BILP-4 and BILP-101, were exploited to assure the interaction with the Matrimid matrix and produce robust MMMs, which displayed significantly improved CO 2 gas permeability. The ideal selectivities for CO 2 /N 2 were calculated with enhancements as high as 34% at 15 wt% BILP loading. While BILP-4 and BILP-101 have similar structures and functionality, the two materials have notably different surface areas and CO 2 adsorption capacity. Despite the differences in their gas adsorption properties, MMMs composed of Matrimid/BILP-4 and Matrimid/BILP-101 had very similar gas transport properties. Lastly, these results suggest that the functional groups of the filler particle and the resulting interaction with the polymer matrix may have had more influence on the gas separation properties of the mixed matrix membrane than the adsorption properties of the fillers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Nanodiamond‐Palladium Core–Shell Organohybrid Synthesis: A Mild Vapor‐Phase Procedure Enabling Nanolayering Metal onto Functionalized sp 3 ‐Carbon

Abstract A novel approach for the bottom‐up construction of hybrid organic–inorganic nanocomposites with an intimate arrangement between sp 3 ‐carbon 3D molecular‐size nanodiamonds (diamondoids) and a coated palladium surface as nanolayer is reported. The construction process is conducted stepwisely from the gas phase, using first controlled vapor‐phase self‐assembly of tailor‐made functionalized diamantane derivatives, followed by low‐temperature (45 °C) chemical vapor deposition of an organometallic complex in a reducing H 2 atmosphere over the self‐assembled diamondoid scaffold. The use of self‐assemblies of primary diamantane phosphine and phosphine oxide, which are produced with high structural uniformity and reproducibility, yields new hybrid diamondoid‐palladium materials incorporating PdOPHdiamantane bonding motifs. Additional investigations provide evidence for a very challenging issue in the intimate construction of sp 3 ‐C/metal scaffolds. Scanning electron microscopy and transmission electron microscopy microscopies combined with X‐ray photoelectron spectroscopy surface analysis and EDX bulk analysis confirm the formation of diamondoid‐palladium organohybrids with unique surface layering. The vapor phase‐controlled mild synthetic process allows excellent control over nanocomposite formation and morphology from molecular‐level modifications. As such, this bottom‐up composite building process bridges scales from the molecular (functionalized diamondoids) over nanoscopic (self‐assemblies) to microscopic regime (hybrids), in the challenging association of transition metals with an electronically saturated sp 3 ‐carbon organic host material.

Gunawan, Maria A.↗
DOE OSTI2023

Atomistic simulations for investigation of substrate effects on lipid in-source fragmentation in secondary ion mass spectrometry

In beam-based ionization methods, the substrate plays an important role on the desorption mechanism of molecules from surfaces. Both the specific orientation that a molecule adopts at a surface and the strength of the molecule-surface interaction can greatly influence desorption processes, which in turn will affect the ion yield and the degree of in-source fragmentation of a molecule. In the beam-based method of secondary ion mass spectrometry (SIMS), in-source fragmentation can be significant and molecule specific due to the hard ionization method of using a primary ion beam for molecule desorption. To investigate the role of the substrate on orientation and in-source fragmentation, we have used atomistic simulations—molecular dynamics in combination with density functional theory calculations—to explore the desorption of a sphingolipid (palmitoylsphingomyelin) from a model surface (gold). We then compare SIMS data from this model system to our modeling findings. Using this approach, we found that the combined adsorption and binding energy of certain bonds associated with the headgroup fragments (C3H8N+, C5H12N+, C5H14NO+, and C5H15PNO4+) was a good predictor for fragment intensities (as indicated by relative ion yields). This is the first example where atomistic simulations have been applied in beam-based ionization of lipids, and it presents a new approach to study biointerfacial lipid ordering effects on SIMS imaging.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Using a machine learning approach to determine the space group of a structure from the atomic pair distribution function

Here a method is presented for predicting the space group of a structure given a calculated or measured atomic pair distribution function (PDF) from that structure. The method utilizes machine learning models trained on more than 100 000 PDFs calculated from structures in the 45 most heavily represented space groups. In particular, a convolutional neural network (CNN) model is presented which yields a promising result in that it correctly identifies the space group among the top-6 estimates 91.9% of the time. The CNN model also successfully identifies space groups for 12 out of 15 experimental PDFs. Interesting aspects of the failed estimates are discussed, which indicate that the CNN is failing in similar ways as conventional indexing algorithms applied to conventional powder diffraction data. This preliminary success of the CNN model shows the possibility of model-independent assessment of PDF data on a wide class of materials.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Cerebral perfusion computed tomography deconvolution via structure tensor total variation regularization

Purpose: Cerebral perfusion computed tomography (PCT) imaging as an accurate and fast acute ischemic stroke examination has been widely used in clinic. Meanwhile, a major drawback of PCT imaging is the high radiation dose due to its dynamic scan protocol. The purpose of this work is to develop a robust perfusion deconvolution approach via structure tensor total variation (STV) regularization (PD-STV) for estimating an accurate residue function in PCT imaging with the low-milliampere-seconds (low-mAs) data acquisition. Methods: Besides modeling the spatio-temporal structure information of PCT data, the STV regularization of the present PD-STV approach can utilize the higher order derivatives of the residue function to enhance denoising performance. To minimize the objective function, the authors propose an effective iterative algorithm with a shrinkage/thresholding scheme. A simulation study on a digital brain perfusion phantom and a clinical study on an old infarction patient were conducted to validate and evaluate the performance of the present PD-STV approach. Results: In the digital phantom study, visual inspection and quantitative metrics (i.e., the normalized mean square error, the peak signal-to-noise ratio, and the universal quality index) assessments demonstrated that the PD-STV approach outperformed other existing approaches in terms of the performance of noise-induced artifacts reduction and accurate perfusion hemodynamic maps (PHM) estimation. In the patient data study, the present PD-STV approach could yield accurate PHM estimation with several noticeable gains over other existing approaches in terms of visual inspection and correlation analysis. Conclusions: This study demonstrated the feasibility and efficacy of the present PD-STV approach in utilizing STV regularization to improve the accuracy of residue function estimation of cerebral PCT imaging in the case of low-mAs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Acoustic Source Parameters and Yield Estimation for SPE Phase I and Forensics Surface Events

Acoustic signals recorded for explosive events are sensitive to pressure changes in the source region and can provide valuable information about source characteristics. However, acoustic wave propagation in the atmosphere is significantly affected by weather conditions (e.g., temperature, pressure, and wind), and the atmospheric propagation effects should be considered properly to obtain accurate source information. Acoustic waveform inversion method has been increasing useful to determine quantitative source parameters by incorporating accurate Green’s function into the inversion and by effectively removing propagation path effects. This paper reviews recent progress in the acoustic waveform inversion and its application to explosion yield/emplacement (e.g., height-of-burst or depth-of-burial) estimation. The inversion method is applied to acoustic signals recorded during Source Physics Experiment Phase I and Forensics Surface Event conducted at the Nevada National Security Site (NNSS). Inverted acoustic source strengths are related to the explosion yield and emplacement, and their estimation uncertainties are explored by the comparison with the ground-truth data.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2017

Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale

Databases of sooting indices, based on measuring some aspect of sooting behavior in a standardized combustion environment, are useful in providing information on the comparative sooting tendencies of different fuels or pure compounds. However, newer biofuels have varied chemical structures including both aromatic and oxygenated functional groups, which expands the chemical space of relevant compounds. In this work, we propose a unified sooting tendency database for pure compounds, including both regular and oxygenated hydrocarbons, which is based on combining two disparate databases of yield-based sooting tendency measurements in the literature. Unification of the different databases was made possible by leveraging the greater dynamic range of the color ratio pyrometry soot diagnostic. This unified database contains a substantial number of pure compounds (≥ 400 total) from multiple categories of hydrocarbons important in modern fuels and establishes the sooting tendencies of aromatic and oxygenated hydrocarbons on the same numeric scale for the first time. Then, using this unified sooting tendency database, we have developed a predictive model for sooting behavior applicable to a broad range of hydrocarbons and oxygenated hydrocarbons. The model decomposes each compound into single-carbon fragments and assigns a sooting tendency contribution to each fragment based on regression against the unified database. The model’s predictive accuracy (as demonstrated by leave-one-out cross-validation) is comparable to a previously developed, more detailed predictive model. The fitted model provides insight into the effects of chemical structure on soot formation, and cases where its predictions fail reveal the presence of more complicated kinetic sooting mechanisms. Our work will therefore enable the rational design of low-sooting fuel blends from a wide range of feedstocks and chemical functionalities.

09 BIOMASS FUELS↗
DOE OSTI2023

Numerical evaluation of photosensitive tracers as a strategy for separating surface and subsurface transient storage in streams

For this work, we numerically evaluated photosensitive tracers as a potential strategy for separating the effects of surface and hyporheic storage zones (SSZs and HSZs, respectively) on stream corridor transport. Correctly separating HSZ and SSZ effects is critical to estimating the hydro-biogeochemical function of a stream because HSZs and SSZs expose solutes to significantly different biogeochemical conditions, like sunlight exposure, microbial processes, and oxygen availability. Our numerical experiments used a multiscale river-corridor transport model implemented in the ATS code, which accommodates multiple storage zones with distinct travel time distributions and biogeochemical reactions. For parameter inferences, we used Bayesian inverse modeling. We found that breakthrough curves for photo-decaying tracers from day and night injection can delineate surface and hyporheic transient storage contributions, but only when interpreted jointly through a two-storage zone model. Numerical experiments that used only daytime injection or interpreted breakthrough curves with a single storage zone model yielded good fit to breakthrough curves, but parameter estimates were biased and controlling processes misattributed, examples of good model fits for the wrong reasons. Using those biased parameter estimates in reactive transport simulations resulted in significantly different projections of denitrification, which underscores the potential for stream function to be mischaracterized if tracer tests are interpreted through an inappropriately simplified model for transient storage. More generally, this study highlights the role of modeling in evaluating the experimental design and identifying the potential of system mischaracterization and its implications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Low cadmium exposure in males and lactating females–estimation of biomarkers

Background: Urine cadmium (Cd) and renal function biomarkers, mostly analysed in urine spot samples, are well established biomarkers of occupational exposure. Their use and associations at low environmental level are common, but have recently been questioned, particularly in terms of physiological variability and normalisation bias in the case of urine spot samples. Aim: To determine the appropriateness of spot urine and/or blood Cd exposure biomarkers and their relationships with renal function biomarkers at low levels of exposure. To this end, we used data from Slovenian human biomonitoring program involving 1081 Slovenians (548 males, mean age 31 years; 533 lactating females, mean age 29 years; 2007–2015) who have not been exposed to Cd occupationally. Results: Geometric means (GMs) of Cd in blood and spot urine samples were 0.27 ng/mL (0.28 for males and 0.33 for females) and 0.19 ng/mL (0.21 for males and 0.17 for females), respectively. Differing results were obtained when contrasting normalisation by urine creatinine with specific gravity. GMs of urine albumin (Alb), alpha-1-microglobulin (A1M), N-acetyl-beta-glucosaminidase (NAG), and immunoglobulin G (IgG) were far below their upper reference limits. Statistical analysis of unnormalised or normalised urine data often yielded inconsistent and conflicting results (or trends), so association analyses with unnormalised data were taken as more valid. Relatively weak positive associations were observed between urine Cd (ng/mL) and blood Cd (β=0.11, p=0.002 for males and β=0.33, p<0.001 for females) and for females between urine NAG and blood Cd (β=0.14, p=0.04). No associations were found between other renal function biomarkers and blood Cd. Associations between Cd and renal function biomarkers in urine were stronger (p<0.05, β=0.11–0.63). Mostly, all of the associations stayed significant but weakened after normalisation for diuresis. In the case of A1M, its associations with Cd were influenced by current smoking and blood Pb in males and by pre-pregnancy smoking and blood Se in females (β up to 0.34, p<0.001). Statistical analysis of unnormalised or normalised urine data often yielded inconsistent and conflicting results (or trends), so association analyses data with unnormalised were taken as more valid. Conclusions: The observed uncertainties introduced by urine normalisation, particularly by creatinine, confirm blood Cd as a superior low-Cd exposure biomarker versus urine Cd in cases when 24 h urine is unattainable. Evidence that A1M can be positively related to Cd, smoking (current or pre-pregnancy), Pb, and Se status, points to the versatile biological functions of A1M. - Highlights: • Creatinine normalisation of spot urine data is inappropriate at low Cd exposure. • Blood Cd as low-Cd exposure biomarker is superior over spot urine Cd. • Cd in urine, but not in blood, was significantly associated with A1M. • A1M – Cd relations were influenced by smoking, Se and less so by Pb.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Diffusion quantum Monte Carlo calculations of SrFeO 3 and LaFeO 3

The equations of state, formation energy, and migration energy barrier of the oxygen vacancy in SrFeO 3 and LaFeO 3 were calculated in this paper with the diffusion quantum Monte Carlo (DMC) method. Calculations were also performed with various Density Functional Theory (DFT) approximations for comparison. DMC reproduces the measured cohesive energies of these materials with errors below 0.23(5) eV and the structural properties within 1% of the experimental values. The DMC formation energies of the oxygen vacancy in SrFeO 3 and LaFeO 3 under oxygen-rich conditions are 1.3(1) and 6.24(7) eV, respectively. Similar calculations with semi-local DFT approximations for LaFeO 3 yielded vacancy formation energies 1.5 eV lower. Comparison of charge density evaluated with DMC and DFT approximations shows that DFT tends to overdelocalize the electrons in defected SrFeO 3 and LaFeO 3 . Finally, calculations with DMC and local density approximation yield similar vacancy migration energy barriers, indicating that steric/electrostatic effects mainly determine migration barriers in these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗