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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Framework for Quantitative Evaluation of Resilience Solutions: An Approach to Determine the Value of Resilience for a Particular Site

The paper provides the approach to providing a benefit cost analysis of energy and water alternatives to provide resilience to extreme events. The approach estimates the costs and returns of providing greater resilience of water and energy infrastructure. Extreme events are defined as high impact, low-frequency events such as, but not limited to, hurricanes, floods, storm surges and earthquakes. The provides justification for hardening water and energy infrastructure. Resilience is defined as “the ability to prepare for and to withstand an extreme event with little or no damage, or to recover more quickly from an extreme event.” The approach can be summarized as follows. The approach requires the development of a baseline with which to compare alternatives. The baseline is used to evaluate the baseline’s resilience to hazards through the probability of the hazard(s), the likelihood of damage from that the hazard through a vulnerability analysis, and the consequence to calculate a cost of the damage. The approach then evaluates proposed mitigation alternatives that would improve the resilience of the system. Each alternative is evaluated based on probability of the hazard, probability of vulnerability and consequence to determine the reduced damage that each alternative presents. The approach includes any monetary and non-monetary benefits that can quantified for each of the alternatives. Non-quantifiable benefits are evaluated based on the relative importance of each alternative to the criteria used to determine how well the alternative meets the goals and objectives of the site/facility. Then, a life cycle cost analysis should be conducted for the baseline and alternatives. Finally, the results of the life cycle analysis should be presented in a decision matrix with cost, net present value, benefit/cost ratios, and any non-monetary criteria ranked to show how well the alternatives met the criteria, weighted with the decision maker’s weights and the results presented.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Eigensolver performance comparison on Cray XC systems

Summary Hermitian (symmetric) eigenvalue solvers are the core constituents of electronic structure, quantum‐chemistry, and other HPC applications such as Quantum ESPRESSO, VASP, CP2K, and NWChem to name a few. Our understanding of the performance of symmetric eigenvalue algorithms on various hardware is clearly important to the quantum chemistry or condensed matter physics community but in fact goes beyond that community. For instance, big data analytics is increasingly utilizing eigenvalues solvers, in the study of randomized singular value decomposition (SVD) or principal component analysis (PCA). Noise, vibration, and harshness (NVH) is another field where fast and efficient eigenvalue solvers are required. Most eigenvalue solver packages feature numerous different parameters which can be tuned for performance, eg, the number of nodes, number of total ranks, the decomposition of the matrix, etc. In this paper, we investigate the performance of different packages as well as the influence of these knobs on the solver performance.

Cook, Brandon↗
DOE OSTI2024

Topology property analysis and application of stable time-delay regions for linear multiple time-delay systems

This study examines the relationship between the topology of stable time-delay regions and the stability analysis of an linear multiple time delay system. To analyze the topology of stable time-delay regions, we construct a function with a value equal to zero for the time-delay points on the boundaries of stable time-delay regions. The function is continuous and differentiable in the whole defining field with a global minimum of zero so that we can locate the boundaries by minimizing the value of the function. Based on the topology analysis, we proposed a performance validation approach for controllers that are designed to stabilize the system using feedback signals with time delays. The method based on the topology analysis is simple and reliable so that can deal with a linear time-invariant system with high order and multiple time delays (more than 3). The example case study shows that the above method is reliable and enables ultra-low latency coordination and control for the future power grid with ubiquitous power electronics.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Just-in-Time Compilation and Link-Time Optimization for OpenMP Target Offloading

Following the mass adoption of external accelerators for high performance computing, the overall performance of many applications has become increasingly dependent on relatively small accelerated kernels. As static analysis is fundamentally limited by dynamic values and external definitions, standard ahead-of-time compilation is not always sufficient to achieve the best performance. Furthermore, many users looking to port an existing application to run on an external accelerator will not want to fundamentally restructure their programs. These and other problems can be addressed through both link-time optimization (LTO) and just-in-time (JIT) compilation, but until now had sparse and inconsistent support from the compiler. In this work, we present a new compilation method that enables device-side LTO as well as a transparent JIT compilation tool-chain for OpenMP target offloading. Our contributions include an entirely new device linking and embedding scheme to enable LTO as well as a novel JIT engine to efficiently optimize OpenMP offloading regions at run-time. We also introduce a persistent caching system to improve end-to-end runtime using the JIT engine and minimize kernel launching overheads. We measure the performance of our LTO and JIT implementation via several real-world scientific applications. With our optimizations we observe significant improvements through LTO on large applications as well as significant end-to-end execution time improvement using JIT.

Tian, Shilei↗
DOE OSTI2018

Hyperspectral Imaging and SPA–LDA Quantitative Analysis for Detection of Colon Cancer Tissue

Hyperspectral imaging (HSI) has been demonstrated to provide a rapid, precise, and noninvasive method for cancer detection. However, because HSI contains many data, quantitative analysis is often necessary to distill information useful for distinguishing cancerous from normal tissue. To demonstrate that HSI with our proposed algorithm can make this distinction, we built a Vis–NIR HSI setup and made many spectral images of colon tissues, and then used a successive projection algorithm (SPA) to analyze the hyperspectral image data of the tissues. This was used to build an identification model based on linear discrimination analysis (LDA) using the relative reflectance values of the effective wavelengths. Other tissues were used as a prediction set to verify the reliability of the identification model. The results suggest that Vis–NIR hyperspectral images, together with the spectroscopic classification method, provide a new approach for reliable and safe diagnosis of colon cancer and could lead to advances in cancer diagnosis generally.

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

Microstructure Analysis and Rheological Behavior of Magnesium Alloys at Semi-solid Temperature Range

Microstructure and rheological properties of AZ91 and Elektron 21 magnesium alloys in semi-solid state were studied. Differential scanning calorimetry revealed significant differences in melting range in analyzed materials. Isothermal annealing for 5, 30 and 80 min, in semi-solid range, corresponding to 50 and 70% of solid fraction, showed slower microstructure coarsening kinetics in Elektron 21 due to the presence of Zr- and RE-enriched precipitations. Ostwald ripening and coalescence resulted in decrease in grains density with increasing annealing time and temperature. Hardness after annealing showed overall tendency to diminish with soaking time probably due to the growth of average grain size. Rheological analysis showed tendency to lower the value of dynamic viscosity coefficient as shear rate rise, which confirmed non-Newtonian flow behavior. The highest values of dynamic viscosity coefficient were obtained for alloy AZ91.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Loop engineering reveals the importance of active-site-decorating loops and gating residue in substrate affinity modulation of arginine deiminase (an anti-tumor enzyme)

Highlights: • Loop engineering on the active-site-decorating loops yielded several PpADI variants with low S{sub 0.5} values. • Several amino acid positions in active-site-decorating loops essential for the substrate affinity of PpADI were identified. • High loop flexibility (especially the gating residue Arg400) is beneficial for the substrate affinity of PpADI. Protein engineering of enzyme loop regions is an effective strategy to improve enzymatic properties. Previous studies that aimed to boost the activity of PpADI (an arginine deiminase from Pseudomonas plecoglossicida) under physiological conditions yielded several significantly improved variants that harbor substitutions predominantly located in active-site-decorating loops. A multi-site saturation mutagenesis at four positions in loop 1 (37, 38, 42, and 43) and three positions in loop 4 (402, 403, and 404) was performed to elucidate the importance of these loops in modulating the substrate affinity of PpADI. The identified “best” variant (M6-L1-4) showed a decreased S{sub 0.5} (‘K{sub M}’) of 0.48 mM compared with the parent M6 (0.81 mM). Subsequently, a rational design to recombine beneficial substitutions within loops 1 and 4 yielded variant L6 with a substantially decreased S{sub 0.5} value (0.17 mM). A comprehensive simulation analysis resulted in a conclusion that high loop flexibility (especially the gating residue Arg400) is beneficial for substrate affinity due to less efficient blocking of the active site.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Mechanistic pathways and role of oxygen in oxidative coupling of methane derived from transient kinetic studies

Oxidative coupling of methane (OCM) is a promising industrial process to upgrade natural gas to high value chemicals. In this study, Temporal Analysis of Products (TAP) and steady-state experiments were conducted to distinguish how the composition of surface and gas phase oxygen influence mechanistic details of the selective conversion of CH 4 to C 2 H 4 over the Mn-Na 2 WO 4 /SiO 2 catalyst. The results from TAP studies indicate that methane activation on this catalyst proceeds predominantly via a short-lived, transient surface oxygen species and there is a competition for this species to form either CO or methyl radicals on the surface. This active species has a total lifetime of 3 s and is identified to have a dioxygen (e.g. O 2 2- or O 2 -) form. We show that the concentration of the transient surface oxygen species significantly impacts the OCM performance. Oxygen attributed to the catalyst lattice (in a singular form e.g., O - ), is found to activate methane to a lesser degree, but exclusively forms CO 2 . Evidence for these surface pathways for methyl radical, CO and CO 2 formation identified by TAP are also validated through steady-state experiments. Finally, by distinguishing different catalyst oxygen species and their role in selective/nonselective pathways, important screening criteria have been identified for the advancement of superior catalyst formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A thorough assessment of China’s standard for energy consumption of buildings

China's Design Standard for Energy Efficiency of Public Buildings (the Design Standard) is widely used in the design phase to regulate the energy efficiency of physical assets (envelope, lighting, HVAC) in buildings. However, the standard does not consider many important factors that influence the actual energy use in buildings, and this can lead to gaps between the design estimates and actual energy consumption. To achieve the national energy savings targets defined in the strategic 12th Five-Year Plan, China developed the first standard for energy consumption of buildings GB/T51161-2016 (the Consumption Standard). This study provides an overview of the Consumption Standard, identifies its strengths and weaknesses, and recommends future improvements. The analysis and discussion of the constraint value and the leading value, two key indicators of the energy use intensity, provide insight into the intent and effectiveness of the Consumption Standard. The results indicated that consistency between China's Design Standard GB 50189-2015 and the Consumption Standard GB/T51161-2016 could be achieved if the Design Standard used the actual building operations and occupant behavior in calculating the energy use in Chinese buildings. The development of an outcome-based code in the U.S. was discussed in comparison with China's Consumption Standard, and this revealed the strengths and challenges associated with implementing a new compliance method based on actual energy use in buildings in the U.S. Overall, this study provides important insights into the latest developments of actual consumption-based building energy standards, and this information should be valuable to building designers and energy policy makers in China and the U.S.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Influence of velocity of pressing in RCS processed AA8090 Al-Li alloy

Highlights: • For the first time the Influence of RCS on the properties of AA 8090 has been studied by processing velocity. • It is found that the properties vary according to pressing velocity and number of passes. • Reported significant property improvement achieved through the pressing velocity of 1.5mm/s. - Abstract: The effect of the velocity of pressing on grain refinement in AA8090 Al-Li alloy sheets during repetitive corrugation and straightening (RCS) at 300 °C is studied. V-groove corrugation dies and flattening dies were used at three different pressing velocities of 1.5 mm/s, 2 mm/s and 2.5 mm/s. The specimen temperature was maintained at 300 °C. Grain refinement was significantly influenced by the pressing velocity. The samples processed for 8 passes at a pressing velocity of 1.5 mm/s had an improved microhardness value of 104 HV and an increased tensile strength of 405 MPa which is respectively 39% and 113% more than the corresponding values in the parent material. TEM analysis showed that samples processed at a pressing velocity of 1.5 mm/s had in places a grain size down to 50 nm and the EBSD results revealed that the average grain size was 2 μm, with 86% of the total number of grain boundaries of the high angle type.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Close-contact melting on an isothermal surface with the inclusion of non-Newtonian effects

The present study deals with a theoretical investigation of a close-contact melting (CCM) process involving a vertical cylinder on a horizontal isothermal surface, where the liquid phase is a non-Newtonian viscoplastic fluid that behaves according to the Bingham model. Accordingly, a new approach is formulated based on the thin layer approximation and different quasi-steady process assumptions. By analytical derivation, an algebraic equation that relates the molten layer thickness and the solid bulk height is developed. The problem is then solved numerically, coupled with another equation for the melting rate. The new model shows that as the yield stress increases the melting rate decreases and the molten layer thickness increases. It is found that under certain conditions, the model can be reduced to a form that allows an analytical solution. The approximate model predicts an exponential dependence of both the melt fraction and the molten layer thickness. Comparison between the numerical and analytical solutions shows that the analytical approximation provides an excellent estimation for sufficiently large values of the yield stress. Dimensional analysis, which is supported by the analytical model results, reveals the dimensionless groups that govern the problem. For the general case, the melt fraction is a function of two dimensionless groups. For the analytical approximation, it is shown that the melt fraction is governed by a single dimensionless group and that the molten layer thickness is governed by two dimensionless groups.

Mechanics↗
DOE OSTI2022

Triacetic Acid Lactone and 4-Hydroxycoumarin as Bioprivileged Molecules for the Development of Performance-Advantaged Organic Corrosion Inhibitors

Biomass conversion, especially the development of bioprivileged molecules utilizing integration of biological and chemical processes, has shown potential to produce novel chemicals with enhanced properties. Here, organic corrosion inhibitors based on triacetic acid lactone and 4-hydroxycoumarin have been synthesized in good yield and tested for corrosion inhibition on mild steel in both sulfuric acid and hydrochloric acid. Sixteen novel corrosion inhibitors derived from triacetic acid lactone and 4-hydroxycoumarin were efficiently synthesized and twelve of them showed high corrosion inhibition efficiency as confirmed by electrochemical impedance spectroscopy (giving values greater than 78%) and polarization analysis. While triacetic acid lactone-based compounds showed good corrosion inhibition performance, the 4-hydroxycoumarin-based compounds showed further improvement in corrosion inhibition performance. Scanning electron microscopy (SEM) analysis of the mild steel coupon in the presence of selected inhibitors showed that corrosion was significantly diminished, with complementary X-ray photoelectron spectroscopy (XPS) analysis suggesting the inhibitor molecules strongly adsorbed on the steel surface. Quantum chemical calculations showed poor correlation between calculated parameters and the performance of these molecules. This large set of corrosion inhibitors containing a dozen promising corrosion inhibitors is useful for future rational design of corrosion inhibitors. In conclusion, the results demonstrate a new direction for the development of bioprivileged molecules.

09 BIOMASS FUELS↗
DOE OSTI2017

One-pot integrated biofuel production using low-cost biocompatible protic ionic liquids

The transformation of biomass into liquid fuels is of great importance. Previous work has demonstrated the capability of specific ionic liquids (ILs), such as 1-ethyl-3-methylimidazolium acetate ([C(2)C(1)Im][OAc]) and cholinium lysinate ([Ch][Lys]), to be effective biomass pretreatment solvents. Using these ILs for an integrated biomass-to-biofuel configuration is still challenging due to a significant water-wash related to the high toxicity of [C(2)C(1)Im][OAc] and pH adjustment prior to saccharification for the highly basic [Ch][Lys]. In this work, we demonstrate, for the first time, that a one-pot integrated biofuel production is enabled by a low cost (similar to$1 per kg) and biocompatible protic IL (PIL), ethanolamine acetate, without pH adjustments, water-wash and solid-liquid separations. After pretreatment, the whole slurry is directly used for simultaneous saccharification and fermentation (SSF) with commercial enzyme cocktails and wild type yeast strains, generating 70% of the theoretical ethanol yield (based on switchgrass). The structure-performance relationships of PILs in terms of lignin removal, net basicity, and pH value are systematically studied. A technoeconomic analysis (TEA) revealed that an integrated biorefinery concept based on this PIL process could potentially reduce the minimum ethanol selling price by more than 40% compared to scenarios that require pH adjustment prior to SSF. Improvement of the economic performance will be made by reducing the dilution and enzyme loading during SSF as identified by TEA. This study demonstrates the impact of a biocompatible IL in terms of process optimization and conversion efficiency, and opens up avenues for realizing an IL based efficiently integrated biomass conversion technology.

(ECO)TOXICITY↗
DOE OSTI2016

Phonon wave interference in graphene and boron nitride superlattice

The thermal transport properties of the graphene and boron nitride superlattice (CBNSL) are investigated via nonequilibrium molecular dynamics simulations. The simulation results show that a minimum lattice thermal conductivity can be achieved by changing the period length of the superlattice. Additionally, it is found that the period length at the minimum shifts to lower values at higher temperatures, and that the depth of the minimum increases with decreasing temperature. In particular, at 200 K, the thermal conductivities of CBNSLs with certain specific period lengths are nearly equal to the corresponding values at 300 K. A detailed analysis of the phonon spectra shows that this anomalous thermal conductivity behavior is a result of strong phonon wave interference. These observations indicate a promising strategy for manipulation of thermal transport in superlattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Comparing in planta accumulation with microbial routes to set targets for a cost-competitive bioeconomy

Plants and microbes share common metabolic pathways for producing a range of bioproducts that are potentially foundational to the future bioeconomy. However, in planta accumulation and microbial production of bioproducts have never been systematically compared on an economic basis to identify optimal routes of production. A detailed technoeconomic analysis of four exemplar compounds (4-hydroxybenzoic acid [4-HBA], catechol, muconic acid, and 2-pyrone-4,6-dicarboxylic acid [PDC]) is conducted with the highest reported yields and accumulation rates to identify economically advantaged platforms and breakeven targets for plants and microbes. The results indicate that in planta mass accumulation ranging from 0.1 to 0.3 dry weight % (dwt%) can achieve costs comparable to microbial routes operating at 40 to 55% of maximum theoretical yields. These yields and accumulation rates are sufficient to be cost competitive if the products are sold at market prices consistent with specialty chemicals ($20 to $50/kg). Prices consistent with commodity chemicals will require an order-of-magnitude-greater accumulation rate for plants and/or yields nearing theoretical maxima for microbial production platforms. This comparative analysis revealed that the demonstrated accumulation rates of 4-HBA (3.2 dwt%) and PDC (3.0 dwt%) in engineered plants vastly outperform microbial routes, even if microbial platforms were to reach theoretical maximum yields. Their recovery and sale as part of a lignocellulosic biorefinery could enable biofuel prices to be competitive with petroleum. Muconic acid and catechol, in contrast, are currently more attractive when produced microbially using a sugar feedstock. Ultimately, both platforms can play an important role in replacing fossil-derived products.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Characterization of a novel HIV-1 circulating recombinant form, CRF91_cpx, comprising CRF02_AG, G, J, and U, mostly among men who have sex with men

Prospective molecular studies of HIV-1 pol region (2253–5250 in HXB2 genome) sequences from sequenced samples of 269 HIV-1-infected patients in Cyprus (2017–2021) revealed a transmission cluster of 14 unknown HIV-1 recombinants that were not classified as previously established CRFs. The earliest recombinant was collected in September 2017, and the transmission cluster continued to grow until November 2020. Near full-length HIV-1 genome sequences of the 11 of the 14 recombinants were successfully obtained (790–8795 in HXB2 genome) and aligned against a reference dataset of HIV-1 subtypes and CRFs. We employed MEGAX for maximum-likelihood tree construction (GTR model, 1000 bootstrap replicates), Cluster-Picker for phylogenetic clustering analysis (genetic distance ≤0.045, bootstrap support value ≥70%), and REGA-3.0 for subtype determination. Bootscan and similarity plot analyses (sliding window of 400 nucleotides overlapped by 40 nucleotides) were conducted using SimPlot-v3.5.1, and subregion confirmatory neighbour-joining tree analyses were conducted using MEGAX (Kimura two-parameter model, 1000 bootstrap replicates, ≥70% bootstrap-support value). Exclusive clustering of the HIV-1 recombinants revealed their uniqueness. The recombination analyses illustrated the same unique mosaic pattern with six putative intersubtype recombination breakpoints, seven fragments of subtypes CRF02_AG, G, J and an unclassified fragment. We conclusively characterized the mosaic structure of the novel HIV-1 CRF, named CRF91_cpx, by the Los Alamos HIV Sequence Database. Additionally, we identified a URF of CRF91_cpx with two additional recombination sites, generated by a recombination event between subtype B and CRF91_cpx. Since the identification of CRF91_cpx, two additional patient samples have been entered into the CRF91_cpx transmission cluster, demonstrating active growth.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Historical separation and present-day structure of common dolphinfish (Coryphaena hippurus) populations in the Atlantic Ocean and Mediterranean Sea

Abstract The common dolphinfish (Coryphaena hippurus) is an epipelagic, mid-trophic level, highly migratory species distributed throughout the world’s tropical and subtropical oceans in waters greater than 20°C. Life-history variables, migratory behaviour, and genetic markers have been used to define major stocks in the central Atlantic Ocean and Mediterranean Sea. Here, we used the mitochondrial DNA gene NADH subunit 1 (688 bp) to test for differences between population groups. A total of 103 haplotypes were detected among 203 fish. Gene diversities in samples were large and similar among populations (mean h = 0.932; range 0.894–0.987), but nucleotide diversities varied widely among samples (range π = 0.004–0.034) and appear to reflect population histories. Principal component analysis revealed two large populations groups, and the analysis of molecular variation and pairwise values of ΦST resolved population structure within these groups. Populations in the eastern Atlantic and Mediterranean showed the largest amounts of divergence from one another (ΦCT = 0.331). Adult movement and biophysical barriers to larval dispersal may explain contemporary differences between stocks, but the divergent populations in the Mediterranean Sea are likely due to isolations by cold temperature barriers during Pleistocene glaciations. The geographically large stock groupings require international cooperation in the harvest management and conservation of local dolphinfish populations.

Maggio, Teresa↗
DOE OSTI2021

Singling out modified gravity parameters and data sets reveals a dichotomy between Planck and lensing

ABSTRACT An important route to testing general relativity (GR) at cosmological scales is usually done by constraining modified gravity (MG) parameters added to the Einstein perturbed equations. Most studies have analysed so far constraints on pairs of MG parameters, but here, we explore constraints on one parameter at a time while fixing the other at its GR value. This allows us to analyse various models while benefiting from a stronger constraining power from the data. We also explore which specific data sets are in tension with GR. We find that models with (μ = 1, η) and (μ, η = 1) exhibit a 3.9σ and 3.8σ departure from GR when using Planck18 + Supernovae type Ia (SNe) + Baryon acoustic oscillation (BAO), while (μ, η) shows a tension of 3.4σ. We find no tension with GR for models with the MG parameter Σ fixed to its GR value. Using a Bayesian model selection analysis, we find that some one-parameter MG models are moderately favoured over ΛCDM when using all data set combinations except Planck cosmic microwave background lensing and dark energy survey data. Namely, Planck18 shows a moderate tension with GR that only increases when adding any combination of redshift space distortion, SNe, or BAO. However, adding lensing diminishes or removes these tensions, which can be attributed to the ability of lensing in constraining the MG parameter Σ. The two overall groups of data sets are found to have a dichotomy when performing consistency tests with GR, which may be due to systematic effects, lack of constraining power, or modelling. These findings warrant further investigation using more precise data from ongoing and future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗