Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “exploration techniques”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Lidar Investigation of Tropical Nocturnal Boundary Layer Aerosols and Cloud Macrophysics

Observational evidence of two-way association between nocturnal boundary layer aerosols and cloud macrophysical properties under different meteorological conditions is reported in this paper. The study has been conducted during 2008-09 employing a high space-time resolution polarimetric micro-pulse lidar over a tropical urban station in India. Firstly, the study highlights the crucial role of boundary layer aerosols and background meteorology on the formation and structure of low-level stratiform clouds in the backdrop of different atmospheric stability conditions. Turbulent mixing induced by the wind shear at the station, which is associated with a complex terrain, is found to play a pivotal role in the formation and structural evolution of nocturnal boundary layer clouds. Secondly, it is shown that the trapping of energy in the form of outgoing terrestrial radiation by the overlying low-level clouds can enhance the aerosol mixing height associated with the nocturnal boundary layer. To substantiate this, the long-wave heating associated with cloud capping has been quantitatively estimated in an indirect way by employing an Advanced Research Weather Research and Forecasting (WRF-ARW) model version 2.2 developed by National Center for Atmospheric Research (NCAR), Colorado, USA, and supplementary data sets; and differentiated against other heating mechanisms. The present investigation as well establishes the potential of lidar remote-sensing technique in exploring some of the intriguing aspects of the cloud-environment relationship.

aerosols↗
DOE OSTI2021

Carbonation, strength development, and characterization of calcined limestone as a potential construction material

The emergence of the modern Portland cement has led to the downfall of lime as a construction material. Consequentially, its use has been limited to repair and restoration of historical buildings. Yet, its lower calcination temperature (~950 °C) and the ability to gain strength through carbonation implies its potential as a sustainable alternative to cement. In this study, calcined limestone was studied concerning its carbonation and strength development. Superplasticizer, raw limestone, and different carbonation regimes were explored as techniques to improve the composite strength development, a shortfall that hinders its re-adoption. The results indicated that the raw limestone as a partial replacement of the calcined limestone significantly improved the carbonation degree and mechanical properties. The average compressive strength reached 20 MPa under 20% CO{sub 2} due to the formation of an interconnected network of calcite as the dominant carbonation product. Supercritical CO{sub 2}, in contrast, formed disjoint particles or agglomerates of carbonates.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Uncertainty quantification of a deep learning fuel property prediction model

Deep learning models are being widely used in the field of combustion. Given the black-box nature of typical neural network based models, uncertainty quantification (UQ) is critical to ensure the reliability of predictions as well as the training datasets, and for a principled quantification of noise and its various sources. Deep learning surrogate models for predicting properties of chemical compounds and mixtures have been recently shown to be promising for enabling data-driven fuel design and optimization, with the ultimate goal of improving efficiency and lowering emissions from combustion engines. In this study, UQ is performed for a multi-task deep learning model that simultaneously predicts the research octane number (RON), Motor Octane Number (MON), and Yield Sooting Index (YSI) of pure components and multicomponent blends. The deep learning model is comprised of three smaller networks: Extractor 1, Extractor 2, and Predictor, and a mixing operator. The molecular fingerprints of individual components are encoded via Extractor 1 and Extractor 2, the mixing operator generates fingerprints for mixtures/blends based on linear mixing operation, and the predictor maps the fingerprint to the target properties. Two different classes of UQ methods, Monte Carlo ensemble methods and Bayesian neural networks (BNNs), are employed for quantifying the epistemic uncertainty. Combinations of Bernoulli and Gaussian distributions with DropConnect and DropOut techniques are explored as ensemble methods. All the DropConnect, DropOut and Bayesian layers are applied to the predictor network. Aleatoric uncertainty is modeled by assuming that each data point has an independent uncertainty associated with it. The results of the UQ study are further analyzed to compare the performance of BNN and ensemble methods. Although this study is confined to UQ of fuel property prediction, the methodologies are applicable to other deep learning frameworks that are being widely used in the combustion community.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Coping with silent and fail-stop errors at scale by combining replication and checkpointing

This paper provides a model and an analytical study of replication as a technique to cope with silent errors, as well as a mixture of both silent and fail-stop errors on large-scale platforms. Compared with fail-stop errors that are immediately detected when they occur, silent errors require a detection mechanism. To detect silent errors, many application-specific techniques are available, either based on algorithms (e.g., ABFT), invariant preservation or data analytics, but replication remains the most transparent and least intrusive technique. We explore the right level (duplication, triplication or more) of replication for two frameworks: (i) when the platform is subject to only silent errors, and (ii) when the platform is subject to both silent and fail-stop errors. A higher level of replication is more expensive in terms of resource usage but enables to tolerate more errors and to even correct some errors, hence there is a trade-off to be found. Replication is combined with checkpointing and comes with two flavors: process replication and group replication. Process replication applies to message-passing applications with communicating processes. Each process is replicated, and the platform is composed of process pairs, or triplets. Group replication applies to black-box applications, whose parallel execution is replicated several times. The platform is partitioned into two halves (or three thirds). In both scenarios, results are compared before each checkpoint, which is taken only when both results (duplication) or two out of three results (triplication) coincide. Otherwise, one or more silent errors have been detected, and the application rolls back to the last checkpoint, as well as when fail-stop errors have struck. We provide a detailed analytical study for all of these scenarios, with formulas to decide, for each scenario, the optimal parameters as a function of the error rate, checkpoint cost, and platform size. We also report a set of extensive simulation results that nicely corroborates the analytical model.

Checkpointing↗
DOE OSTI2020

Thermoelectric properties of BiSbTe-type alloys prepared by chill-casting and cryo-milling

The thermoelectric properties of Bi x Sb 1-x Te 3 processed through milling have been extensively studied with varied results that needs to be rationalized. Since cryo-milling is a relatively cleaner milling process compared to other milling processes, in this study we explore this technique to reduce the particle size prior to compaction to get an insight into the thermoelectric properties. We first report the results of cryomilled BiSbTe 3 compacted by spark plasmas sintering (SPS) process and show that milling leads to a change in transport behavior from ‘p’ to ‘n’ type similar to that reported for Bi 2 Te 3 . It is shown that the defects induced by milling is responsible for this change in materials behavior. We further study the effect of change in Bi to Sb ratio and excess tellurium on the thermoelectric properties when processed through cryo-milling as well as casting using a chilled copper block. Excess tellurium leads to a microstructure containing a fraction of layered eutectic that gets further fragmented during cryo-milling. Although the Seebeck coefficient does not change significantly, reflecting the cleanliness of the process, the thermal conductivity changes during hot compaction leading to an improvement of ZT. However, a comparison of all the reported results does not reveal any systematics in thermoelectric properties reflecting the difficulties with these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electrical, optical and magnetic investigations on LiNiPO{sub 4} based olivines synthesized by solution combustion technique

Highlights: • Solution combustion technique and preparation of nanocrystalline olivine materials. • Olivine type LiNiPO{sub 4} based nanocrystalline materials and characterization. • AC electrical studies on olivine type LiNi{sub 1−x}M{sub x}PO{sub 4}(M = Cu{sup 2+}/Mg{sup 2+})based materials. • Enhancement of ionic conductivity in the nanocrystalline phase of LiNiPO{sub 4} material. - Abstract: Citric acid assisted solution combustion technique is explored for synthesis of supervalent Cu{sup 2+}/Mg{sup 2+} ion doped LiNiPO{sub 4} system. XRD, FT-IR and microscopy studies confirmed the formation of a well crystallized material at low concentration of dopants. Ionic conductivity increases for lower concentrations of dopants due to the increased channel size for Li{sup +} diffusion. Owing to inherent anti-site defects, ionic conductivity decreases with increase of dopant concentration. Magnetic studies are explored for confirmation of antiferromagnetic nature of ions. Wagner polarization method is used to elucidate the negligible contribution of electrons to total conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fabrication of highly efficient carbon coated exfoliated tungsten disulfide nanosheets core-shell nanostructure as a promising solar-light driven photocatalyst

Highlights: • Investigated the benefits of exfoliation mechanism of WS{sub 2} nanosheets. • C@e-WS{sub 2} was successfully synthesized via two step exfoliation -hydrothermal process. • C@e-WS{sub 2} core-shell confirmed by HRTEM. • C@e-WS{sub 2} core-shell photocatalyst exhibited excellent photocatalytic activity. • Photodegradation mechanism of C@e-WS{sub 2} photocatalyst is elucidated and discussed. - Abstract: Exfoliated Tungsten disulfide (e-WS{sub 2}) nanosheets were obtained from bulk Tungsten disulfide (WS{sub 2}) in a liquid-phase ultrasonic exfoliation method using a DMF solvent. Core-shell mannered carbon coating was developed by hydrothermal process on exfoliated Tungsten disulfide (e-WS{sub 2}) to enhance the efficient charge separation, specific surface area with mesoporosity and stability for chemical processes and mechanical strains. The carbon coated e-WS{sub 2} nanosheets (C@e-WS{sub 2}) was performed by series of characterization techniques and explored to the photocatalytic degradation of malachite green (MG) dye by comparing with bulk WS{sub 2} and e-WS{sub 2}. Among all the photocatalysts highest performance was observed for the C@e-WS{sub 2}. C@e-WS{sub 2} catalyst displays more than 11 fold enhancements in the photocomposition rate of MG over bulk WS{sub 2} and nearly 8 fold improvements over e-WS{sub 2} for 90 min irradiation. In addition, for complete degradation of MG dye over the bulk WS{sub 2}, e-WS{sub 2}, and C@e-WS{sub 2} catalysts were observed at 150, 130, and 90 min under simulated solar light irradiation. The results obtained using core-shell mannered C@e-WS{sub 2} are stepping stone for developing cost-effective and noble metal-free catalysts for photodegradation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Estimating the joint distribution of rate parameters across multiple reactions in the absence of experimental data

Here, a procedure for determining the joint uncertainty of Arrhenius parameters across multiple combustion reactions of interest is demonstrated. This approach is capable of constructing the joint distribution of the Arrhenius parameters arising from the uncertain measurements performed in specific target experiments without having direct access to the underlying experimental data. The method involves constructing an ensemble of hypothetical data sets with summary statistics consistent with the available information reported by the experimentalists, followed by a fitting procedure that learns the structure of the joint parameter density across reactions using this consistent hypothetical data as evidence. The procedure is formalized in a Bayesian statistical framework, employing maximum-entropy and approximate Bayesian computation methods and utilizing efficient Markov chain Monte Carlo techniques to explore data and parameter spaces in a nested algorithm. We demonstrate the application of the method in the context of experiments designed to measure the rates of selected chain reactions in the H 2 -O 2 system and highlight the utility of this approach for revealing the critical correlations between the parameters within a single reaction and across reactions, as well as for maximizing consistency when utilizing rate parameter information in predictive combustion modeling of systems of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Natural Abundance Isotope Ratio Measurements of Organic Molecules Using 21 T FTICR MS

Subtle variations in stable isotope ratios at natural abundance are challenging to measure but can yield critical insights into biological, physical, and geochemical processes. Well established methods, particularly multi-collector, gas-source or plasma isotope ratio mass spectrometry (IRMS) are the gold standard for stable isotope measurement but inherent limitations in these approaches make them ill-suited to determining site-specific and multiply substituted isotopic abundances of all but a few compounds, or to characterizing mixtures or larger intact molecules. Additionally, Fourier transform mass spectrometry (FTMS), namely Orbitrap mass spectrometry, has recently demonstrated the ability to measure natural abundance isotope ratios with chemically informative accuracy and precision. Here, we report the first use of Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) for the accurate (<1‰) and precise (<1‰ standard error) simultaneous determination of $δ$ 13 C and $δ$ 15 N in caffeine isotopologues and provide a discussion of the critical instrumental parameters necessary to make such measurements. Finally, we report the ability to make these measurements with online liquid chromatography, expanding the ability of this technique to explore mixtures in the future.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Two-Color IRMPD Applied to Conformationally Complex Ions: Probing Cold Ion Structure and Hot Ion Unfolding

Two-color infrared multiphoton dissociation (2C-IRMPD) spectroscopy is a technique that mitigates spectral distortions due to nonlinear absorption that is inherent to one-color IRMPD. We use a 2C-IRMPD scheme that incorporates two independently tunable IR sources, providing considerable control over the internal energy content and type of spectrum obtained by varying the trap temperature, the time delays and fluences of the two infrared lasers, and whether the first or second laser wavelength is scanned. In this work, we describe the application of this variant of 2C-IRMPD to conformationally complex peptide ions. The 2C-IRMPD technique is used to record near-linear action spectra of both cations and anions with temperatures ranging from 10 to 300 K. In this work, we also determine the conditions under which it is possible to record IR spectra of single conformers in a conformational mixture. Furthermore, we demonstrate the capability of the technique to explore conformational unfolding by recording IR spectra with widely varying internal energy in the ion. The protonated peptide ions YGGFL (NH 3 + -Tyr-Gly-Gly-Phe-Leu, Leu-enkephalin) and YGPAA (NH 3 + -Tyr-Gly-Pro-Ala-Ala) are used as model systems for exploring the advantages and disadvantages of the method when applied to conformationally complex ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Metal Site Substitution and Role of the Dimer on Symmetry Breaking in FePS 3 and CrPS 4 under Pressure

We combine infrared absorption, Raman scattering, and diamond anvil cell techniques to explore the properties of FePS 3 and CrPS 4 under pressure, comparing our findings with a symmetry analysis, lattice dynamics calculations, and an examination of the energy landscape. Although these complex chalcogenides are considered to be members of the same family of materials, they display remarkably different phase progressions on account of the metal center orbital filling, character of the P–P linkage, layer corrugation, and differing size of the van der Waals gap. Here, we discuss the space group progressions, structure–property relations, and development of pressure-induced metallicity in terms of the competition between local and long-range symmetry transformations and structural distortion pathways. These findings place the properties of FePS 3 and CrPS 4 on a firm foundation for work under strain control and in the single layer limit.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Inert gas enhanced laser-assisted purification of platinum electron-beam-induced deposits

Electron-beam-induced deposition patterns, with composition of PtC 5 , were purified using a pulsed laser-induced purification reaction to erode the amorphous carbon matrix and form pure platinum deposits. Enhanced mobility of residual H 2 O molecules via a localized injection of inert Ar–H 2 (4%) is attributed to be the reactive gas species for purification of the deposits. Surface purification of deposits was realized at laser exposure times as low as 0.1 s. The ex situ purification reaction in the deposit interior was shown to be rate-limited by reactive gas diffusion into the deposit, and deposit contraction associated with the purification process caused some loss of shape retention. To circumvent the intrinsic flaws of the ex situ anneal process, in situ deposition and purification techniques were explored that resemble a direct write atomic layer deposition (ALD) process. First, we explored a laser-assisted electron-beam-induced deposition (LAEBID) process augmented with reactive gas that resulted in a 75% carbon reduction compared to standard EBID. Lastly, a sequential deposition plus purification process was also developed and resulted in deposition of pure platinum deposits with high fidelity and shape retention.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Interface Evolutionand Long-Term Performance of NegativeCarbon Fiber Structural Electrodes

Abstract Laminated structural batteries present a transformative solution to reducing weight constraints in electric vehicles. These structural batteries are based on a multifunctional material that incorporates an energy storage function within a carbon fiber-reinforced polymer. Despite the potential of this technology, the intricate morphology of fiber–matrix or electrode–electrolyte interfaces and the impact of long-term cycling at low current rates (C-rates) on these interfaces remain insufficiently understood. This study addresses these critical knowledge gaps by examining the influence of matrix composition on the long-term electrochemical performance of structural battery electrodes and exploring advanced techniques to investigate carbon fiber–matrix interfaces. Localized imaging and X-ray scattering techniques were used to characterize morphological changes at the electrode–electrolyte interfaces by analyzing negative structural electrodes. The findings revealed that the matrix composition influences long-term electrochemical behavior and fiber–matrix interface formation. While the intrinsic properties of carbon fibers largely remain unaffected by long-term cycling, cycling promotes debonding at fiber–matrix interfaces. Nonetheless, residual regions of adhesion persist, underscoring the potential for preserving multifunctionality even under prolonged cycling conditions. These insights advance the understanding of interface dynamics, which is critical for optimizing structural battery technologies.

Chemistry↗
DOE OSTI2020

Molecular mechanisms underlying the extreme mechanical anisotropy of the flaviviral exoribonuclease-resistant RNAs (xrRNAs)

Mechanical anisotropy is an essential property for many biomolecules to assume their structures, functions and applications, however, the mechanisms for their direction-dependent mechanical responses remain elusive. Herein, by using a single-molecule nanopore sensing technique, we explore the mechanisms of directional mechanical stability of the xrRNA1 RNA from ZIKA virus (ZIKV), which forms a complex ring-like architecture. We reveal extreme mechanical anisotropy in ZIKV xrRNA1 which highly depends on Mg 2+ and the key tertiary interactions. The absence of Mg 2+ and disruption of the key tertiary interactions strongly affect the structural integrity and attenuate mechanical anisotropy. The significance of ring structures in RNA mechanical anisotropy is further supported by steered molecular dynamics simulations in combination with force distribution analysis. We anticipate the ring structures can be used as key elements to build RNA-based nanostructures with controllable mechanical anisotropy for biomaterial and biomedical applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Unveiling the effect of composition on nuclear waste immobilization glasses’ durability by nonparametric machine learning

Abstract Ensuring the long-term chemical durability of glasses is critical for nuclear waste immobilization operations. Durable glasses usually undergo qualification for disposal based on their response to standardized tests such as the product consistency test or the vapor hydration test (VHT). The VHT uses elevated temperature and water vapor to accelerate glass alteration and the formation of secondary phases. Understanding the relationship between glass composition and VHT response is of fundamental and practical interest. However, this relationship is complex, non-linear, and sometimes fairly variable, posing challenges in identifying the distinct effect of individual oxides on VHT response. Here, we leverage a dataset comprising 654 Hanford low-activity waste (LAW) glasses across a wide compositional envelope and employ various machine learning techniques to explore this relationship. We find that Gaussian process regression (GPR), a nonparametric regression method, yields the highest predictive accuracy. By utilizing the trained model, we discern the influence of each oxide on the glasses’ VHT response. Moreover, we discuss the trade-off between underfitting and overfitting for extrapolating the material performance in the context of sparse and heterogeneous datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mineralogical evidence for hydrothermal alteration of Bennu samples

Samples of asteroid (101955) Bennu delivered by the OSIRIS-REx mission offer the opportunity to study pristine planetary materials unchanged by exposure to the terrestrial environment. Here we use a combination of X-ray diffraction and various electron microscopy techniques to explore the detailed mineralogy of Bennu samples and determine the alteration history of the planetesimal protolith from which they originated. The samples consist largely of hydrated sheet-silicate minerals, namely nanoscale serpentine and saponite of varied grain size, which are decorated with micro- to nanoscale Fe-sulfides, magnetite and carbonates. We observe sheet silicates parallel and normal to sulfide surfaces and as inclusions in sulfides; sulfur-rich veins transecting the sheet-silicate matrix; zoned carbonates and phosphates and sulfide and magnetite grains exhibiting embayment. The mineralogical evidence indicates alteration of accreted minerals by a fluid that evolved with time, leading to etching, dissolution and reprecipitation. Sulfide compositions indicate alteration at ~25 °C, similar to conditions inferred for asteroid (162173) Ryugu and Ivuna-type (CI) chondrite meteorites. The fluid probably evolved from neutral to alkaline, culminating with the precipitation of highly soluble salts. We conclude that Bennu’s protolith comprised mainly nanometre to micrometre silicates, with fewer chondrules and calcium–aluminium-rich inclusions than those of most chondrite groups.

Zega, T J↗
DOE OSTI2018

Effects of crystallographic and geometric orientation on ion beam sputtering of gold nanorods

Nanostructures may be exposed to irradiation during their manufacture, their engineering and whilst in-service. The consequences of such bombardment can be vastly different from those seen in the bulk. In this paper, we combine transmission electron microscopy with in situ ion irradiation with complementary computer modelling techniques to explore the physics governing the effects of 1.7 MeV Au ions on gold nanorods. Phenomena surrounding the sputtering and associated morphological changes caused by the ion irradiation have been explored. In both the experiments and the simulations, large variations in the sputter yields from individual nanorods were observed. These sputter yields have been shown to correlate with the strength of channelling directions close to the direction in which the ion beam was incident. Finally, craters decorated by ejecta blankets were found to form due to cluster emission thus explaining the high sputter yields.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Impact and mitigation of angular uncertainties in Bragg coherent x-ray diffraction imaging

Bragg coherent diffraction imaging (BCDI) is a powerful technique to explore the local strain state and morphology of microscale crystals. The method can potentially reach nanometer-scale spatial resolution thanks to the advances in synchrotron design that dramatically increase coherent flux. However, there are experimental bottlenecks that may limit the image reconstruction quality from future high signal-to-noise ratio measurements. In this work we show that angular uncertainty of the sample orientation with respect to a fixed incoming beam is one example of such a factor, and we present a method to mitigate the resulting artifacts. On the basis of an alternative formulation of the forward problem, we design a phase retrieval algorithm which enables the simultaneous reconstruction of the object and determination of the exact angular position corresponding to each diffraction pattern in the data set. We have tested the algorithm performance on simulated data for different degrees of angular uncertainty and signal-to-noise ratio.

36 MATERIALS SCIENCE↗