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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

A Simplified Procedure to Determine Post-necking True Stress–Strain Curve from Uniaxial Tensile Test of Round Metallic Specimen Using DIC

Triaxial state of stress is usually generated in the necked zone because of neck geometry, and as a consequence proper correction of true tensile stress–strain curve after necking is mandatory. Various correction factors like Bridgman, Davidenkov and Spiridonova, Siebel and Schwaigere are available in the published literature to calculate true stress from mean axial stress. Similarly true strains can be calculated from the minimum diameters of the round specimen in the necked region for various true stress levels. But experimental determination of correction factors and minimum diameters of the round specimen in the necked region is a cumbersome task. This investigation shows a simplified procedure to determine true strains and the correction factors from digital image correlation-based local strain measurement in the necked region. The present procedure is validated by experimental results of rail steel.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Canonical quantization of classical mechanics in curvilinear coordinates. Invariant quantization procedure

In the paper is presented an invariant quantization procedure of classical mechanics on the phase space over flat configuration space. Then, the passage to an operator representation of quantum mechanics in a Hilbert space over configuration space is derived. An explicit form of position and momentum operators as well as their appropriate ordering in arbitrary curvilinear coordinates is demonstrated. Finally, the extension of presented formalism onto non-flat case and related ambiguities of the process of quantization are discussed. -- Highlights: •An invariant quantization procedure of classical mechanics on the phase space over flat configuration space is presented. •The passage to an operator representation of quantum mechanics in a Hilbert space over configuration space is derived. •Explicit form of position and momentum operators and their appropriate ordering in curvilinear coordinates is shown. •The invariant form of Hamiltonian operators quadratic and cubic in momenta is derived. •The extension of presented formalism onto non-flat case and related ambiguities of the quantization process are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A comprehensive modeling procedure for estimating statistical properties of forced ignition

In this work, a comprehensive modeling procedure for estimating the probability of ignition with application to high altitude relights of aircraft combustors is developed. In these configurations, an ignitor is used to introduce high-enthalpy discharge into a fuel-laden but stratified flow. Because of the inherent variabilities inflow conditions, kernel discharge process, and the chaotic turbulent flow, ignition cannot be described deterministically, but only as a probabilistic measure. The proposed modeling framework consists of three components. The turbulent flow is represented using the large eddy simulation (LES) framework. The ignition process is modeled using a manifold approach, where the initial kernel evolution is represented using a homogeneous reactor while the latter part of the evolution is represented as a competition between diffusion and chemical reactions using a flamelet-type mapping. A combined lookup table that can track the evolution of the kernel through these two distinct reaction stages is developed. The table lookup variables are solved within the LES framework. The resulting simulation tool is then embedded within an uncertainty quantification approach, where variations in the turbulent flow, as well as operating and kernel properties, are simulated using a Monte-Carlo-based sampling approach. Techniques to reduce computational cost are used to obtain a robust, numerically accurate, and physically representative model for engine relight. The method is validated using experimental data for ignition of methane/air mixtures. Due to the comprehensive nature of the modeling procedure, it is found that the simulation tool reproduces experimentally observed ignition probabilities over a wide range of operating conditions.

42 ENGINEERING↗
DOE OSTI2017

An innovative implementation of LCA within the EIA procedure: Lessons learned from two Wastewater Treatment Plant case studies

Life Cycle Assessment (LCA) has been identified in the literature as a promising tool to increase the performance of environmental assessments at different steps in the Environmental Impact Assessment (EIA) procedure. However, few publications have proposed a methodology for an extensive integration, and none have compared the results with existing EIA conclusions without LCA. This paper proposes a comprehensive operational methodology for implementing an LCA within an EIA. Based on a literature review, we identified four EIA steps that could theoretically benefit from LCA implementation, i.e., (a) the environmental comparison of alternatives, (b) the identification of key impacts, (c) the impact assessment, and (d) the impact of mitigation measures. For each of these steps, an LCA was implemented with specific goal and scope definitions that resulted in a specific set of indicators. This approach has been implemented in two contrasting Wastewater Treatment Plant (WWTP) projects and compared to existing EIA studies. The results showed that the two procedures, i.e., EIAs with or without inputs from LCA, led to different conclusions. The environmental assessments of alternatives and mitigation measures were not carried out in the original studies and showed that other less polluting technologies could have been chosen. Regarding the scoping step, the selected environmental concerns were essentially different. Global impacts such as climate change or natural resource depletion were not taken into account in the original EIA studies. Impacts other than those occurring on the project site (off-site impacts) were not assessed, either. All these impacts can be significant compared to those initially considered. On the other hand, unlike current LCA applications, EIAs usually address natural and technological risks and neighbourhood disturbances such as noises or odours, which are very important for the public acceptability of projects. Regarding the impact assessment, even if the conclusions of the EIAs with or without LCA were partially common for local on-site impacts, LCA gives crucial additional information on global and off-site impacts and highlights the processes responsible for them. Finally, for all EIA steps investigated, interest in LCA was demonstrated for both WWTP case studies. The feasibility in terms of skills, time and cost of such implementation has also been assessed. - Highlights: • An innovative methodology for a first-stage implementation of LCA in EIA is proposed. • Its applicability is demonstrated on two Wastewater Treatment Plant case studies. • The conclusions for the four EIA steps investigated differ with or without LCA. • LCA provides valuable additional information on 1) global and 2) off-site impacts. • LCA identifies pollution transfers towards a life cycle perspective.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Initiating sustainability assessments: Insights from practice on a procedural perspective

Highlights: • Initial sustainability assessment processes investigated in a developing country (Indonesia). • International commitments are instrumental in setting MNEs' sustainability agenda. • Global platforms are important for determining sustainability issues considered. - Abstract: Sustainability assessment is a key method that offers a platform from which the private sector can implement systematic processes to address sustainability. While this presents a unique opportunity for broadening the use of sustainability assessments, this is constrained by the lack of commonly accepted processes and little empirical evidence on private sector practices. This study directly engages with this dilemma, examining the initiation step of the sustainability assessment from a procedural framework perspective. A multiple case study approach is utilised with semi-structured interviews of 32 respondents from nine multinational enterprises operating in the manufacturing industry of Indonesia. Findings indicate the initiation step is initially directed by regulatory compliance, with organisations using checklists based on mandatory sustainability issues to consider. The majority of organisations go beyond this compliance approach, however, with the role of the headquarters directing these organisations to more holistically consider sustainability issues through the use of established lists and materiality analysis. This is informed through headquarter commitments to voluntary international standards and global sustainability guidelines, which have translated into corporate practice through established policies and procedures. These findings highlight the importance of an emerging trend for the private sector to undertake voluntary activities beyond the regulatory context of the country they are operating within, and guided by corporate codes of conduct, when undertaking sustainability assessments.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

An interlaboratory comparison of mid-infrared spectra acquisition: Instruments and procedures matter

Diffuse reflectance spectroscopy has been extensively employed to deliver timely and cost-effective predictions of a number of soil properties. However, although several soil spectral laboratories have been established worldwide, the distinct characteristics of instruments and operations still hamper further integration and interoperability across mid-infrared (MIR) soil spectral libraries. In this study, we conducted a large-scale ring trial experiment to understand the lab-to-lab variability of multiple MIR instruments. By developing a systematic evaluation of different mathematical treatments with modeling algorithms, including regular preprocessing and spectral standardization, we quantified and evaluated instruments' dissimilarity and how this impacts internal and shared model performance. We found that all instruments delivered good predictions when calibrated internally using the same instruments' characteristics and standard operating procedures by solely relying on regular spectral preprocessing that accounts for light scattering and multiplicative/additive effects, e.g., using standard normal variate (SNV). When performing model transfer from a large public library (the USDA NSSCKSSL MIR library) to secondary instruments, good performance was also achieved by regular preprocessing (e. g., SNV) if both instruments shared the same manufacturer. However, significant differences between the KSSL MIR library and contrasting ring trial instruments responses were evident and confirmed by a semi-unsupervised spectral clustering. For heavily contrasting setups, spectral standardization was necessary before transferring prediction models. Non-linear model types like Cubist and memory-based learning delivered more precise estimates because they seemed to be less sensitive to spectral variations than global partial least square regression. In summary, the results from this study can assist new laboratories in building spectroscopy capacity utilizing existing MIR spectral libraries and support the recent global efforts to make soil spectroscopy universally accessible with centralized or shared operating procedures.

58 GEOSCIENCES↗
DOE OSTI2023

Using in-situ strain measurements to evaluate the accuracy of stress estimation procedures from fracture injection/shut-in tests

Fracture injection/shut-in tests are commonly used to measure the state of stress. Injection creates a hydraulic fracture (or in some cases, opens a preexisting fracture), and then the pressure after shut-in is monitored to identify fracture closure. Different interpretation procedures have been proposed for estimating closure, and the procedures sometimes yield significantly different results. In this study, direct, in-situ strain measurements are used to observe fracture reopening and closure. The tests were performed as part of the EGS Collab project, a mesoscale project performed at 1.25 and 1.5 km depth at the Sanford Underground Research Facility. The tests were instrumented with the SIMFIP tool, a double-packer probe with a high-resolution three-dimensional borehole displacement sensor. The measurements provide a direct observation of the fracture closure signature, enabling a high-fidelity estimate of the fracture closure stress (ie, the normal stress on the fracture). In two of the four tests, injection created an opening mode fracture, and so the closure stress can be interpreted as the minimum principal stress. In the other two tests, injection probably opened preexisting natural fractures, and so the closure stress can be interpreted as the normal stress on the fractures. The strain measurements are compared against different proposed methods for estimating closure stress from pressure transients. The shut-in transients are analyzed with two techniques that are widely used in the field of petroleum engineering – the ‘tangent’ method and the ‘compliance’ method. In three of the four tests, the tangent method significantly underestimates the closure stress. The compliance method is reasonably accurate in all four tests. Closure stress is also interpreted using two other commonly-used methods – ‘first deviation from linearity’ and the method of Hayashi and Haimson. In comparison with the SIMFIP data, these methods tend to overestimate the closure stress, evidently because they identify closure from early-time transient effects, such as near-wellbore tortuosity. In two of the tests, microseismic imaging provides an independent estimate of the size of the fracture created by injection. When combined with a simple mass balance calculation, the SIMFIP stress measurements yield predictions of fracture size that are reasonably consistent with the estimates from microseismic. In conclusion, the calculations imply an apparent fracture toughness 2-3x higher than typical laboratory-derived values.

58 GEOSCIENCES↗
DOE OSTI2014

Use of Bone Scan During Initial Prostate Cancer Workup, Downstream Procedures, and Associated Medicare Costs

Purpose: For patients with a high likelihood of having metastatic disease (high-risk prostate cancer), bone scan is the standard, guideline-recommended test to look for bony metastasis. We quantified the use of bone scans and downstream procedures, along with associated costs, in patients with high-risk prostate cancer, and their use in low- and intermediate-risk patients for whom these tests are not recommended. Methods and Materials: Patients in the Surveillance, Epidemiology, and End Results (SEER)-Medicare database diagnosed with prostate cancer from 2004 to 2007 were included. Prostate specific antigen (PSA), Gleason score, and clinical T stage were used to define D'Amico risk categories. We report use of bone scans from the date of diagnosis to the earlier of treatment or 6 months. In patients who underwent bone scans, we report use of bone-specific x-ray, computed tomography (CT), and magnetic resonance imaging (MRI) scans, and bone biopsy within 3 months after bone scan. Costs were estimated using 2012 Medicare reimbursement rates. Results: In all, 31% and 48% of patients with apparent low- and intermediate-risk prostate cancer underwent a bone scan; of these patients, 21% underwent subsequent x-rays, 7% CT, and 3% MRI scans. Bone biopsies were uncommon. Overall, <1% of low- and intermediate-risk patients were found to have metastatic disease. The annual estimated Medicare cost for bone scans and downstream procedures was $11,300,000 for low- and intermediate-risk patients. For patients with apparent high-risk disease, only 62% received a bone scan, of whom 14% were found to have metastasis. Conclusions: There is overuse of bone scans in patients with low- and intermediate-risk prostate cancers, which is unlikely to yield clinically actionable information and results in a potential Medicare waste. However, there is underuse of bone scans in high-risk patients for whom metastasis is likely.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

A thermodynamically compatible splitting procedure in hyperelasticity

A material is hyperelastic if the stress tensor is obtained by variation of the stored energy function. The corresponding 3D mathematical model of hyperelasticity written in the Eulerian coordinates represents a system of 14 conservative partial differential equations submitted to stationary differential constraints. A classical approach for numerical solving of such a 3D system is a geometrical splitting: the 3D system is split into three 1D systems along each spatial direction and solved then by using a Godunov type scheme. Each 1D system has 7 independent eigenfields corresponding to contact discontinuity, longitudinal waves and shear waves. The construction of the corresponding Riemann solvers is not an easy task even in the case of isotropic solids. Indeed, for a given specific energy it is extremely difficult, if not impossible, to check its rank-one convexity which is a necessary and sufficient condition for hyperbolicity of the governing equations. In this paper, we consider a particular case where the specific energy is a sum of two terms. The first term is the hydrodynamic energy depending only on the density and the entropy, and the second term is the shear energy which is unaffected by the volume change. In this case a very simple criterion of hyperbolicity can be formulated. We propose then a new splitting procedure which allows us to find a numerical solution of each 1D system by solving successively three 1D sub-systems. Each sub-system is hyperbolic, if the full system is hyperbolic. Moreover, each sub-system has only three waves instead of seven, and the velocities of these waves are given in explicit form. The last property allows us to construct reliable Riemann solvers. Numerical 1D tests confirm the advantage of the new approach. A multi-dimensional extension of the splitting procedure is also proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Evaluation of SNOLAB background mitigation procedures through the use of an ICP-MS based dust monitoring methodology

Dust particulate fallout on materials in use for rare-event searches is a concerning source of radioactive backgrounds due to the presence of the naturally occurring radionuclides 40 K, 232 Th, 238 U, and their progeny in dust. Much effort is dedicated to inform radioactive backgrounds from dust and evaluate the efficacy of mitigation procedures. A great portion of such effort relies on fallout models and assumed dust composition. Here, in this work, an ICP-MS based methodology was employed for a direct determination of fallout rates of radionuclides and stable isotopes of interest from dust particulate at the SNOLAB facility. Hosted in an active mine, the SNOLAB underground laboratory strives to maintain experimental areas at class 2000 cleanroom level. This work validates the mitigation procedures in place at SNOLAB and informs dust backgrounds during laboratory activities. Fallout rates of major constituents of the local rock were measured two to three orders of magnitude lower in the clean experimental areas compared to non-clean transition areas from the mine to the laboratory. An increase of approximately two orders of magnitude in the fallout rate of stable Pb isotopes was determined in an experimental area during activities involving handling of Pb bricks. Increased 40 K, 232 Th, and 238 U fallout rates were measured in clean experimental areas during activities generating particulate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Temperature-dependent calibration procedures for the silicon photomultiplier readout of the cosmic ray veto detector for the Mu2e experiment

The cosmic ray veto detector for the Mu2e experiment consists of scintillation bars embedded with wavelength-shifting fibers and read out by silicon photomultipliers (SiPMs). Here, in this manuscript, the calibration procedures of the SiPMs are described including corrections for the temperature dependence of their light yield. These corrections are needed as the SiPMs are not kept at a constant temperature due to the complexity and cost of implementing a cooling system on such a large detector. Rather, it was decided to monitor the temperature to allow the appropriate corrections to be made. The SiPM temperature dependence has been measured in a dedicated experiment and the calibration procedures were validated with data from production detectors awaiting installation at Fermilab.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

We propose a general procedure for the numerical calculation of the harmonic vibrational frequencies that is based on internal coordinates and Wilson’s GF methodology via double differentiation of the energy. The internal coordinates are defined as the geometrical parameters of a Z-matrix structure, thus avoiding issues related to their redundancy. Linear arrangements of atoms are described using a dummy atom of infinite mass. The procedure has been automated in FORTRAN90 and its main advantage lies in the nontrivial reduction of the number of single-point energy calculations needed for the construction of the Hessian matrix when compared to the corresponding number using double differentiation in Cartesian coordinates. For molecules of C 1 symmetry the computational savings in the energy calculations amount to 36N – 30, where N is the number of atoms, with additional savings when symmetry is present. Typical applications for small and medium size molecules in their minimum and transition state geometries as well as hydrogen bonded clusters (water dimer and trimer) are presented. Finally, in all cases the frequencies based on internal coordinates differ on average by <1 cm –1 from those obtained from Cartesian coordinates.

Miliordos, Evangelos↗
DOE OSTI2019

Semi-supervised machine-learning classification of materials synthesis procedures

Digitizing large collections of scientific literature can enable new informatics approaches for scientific analysis and meta-analysis. However, most content in the scientific literature is locked-up in written natural language, which is difficult to parse into databases using explicitly hard-coded classification rules. In this work, we demonstrate a semi-supervised machine-learning method to classify inorganic materials synthesis procedures from written natural language. Without any human input, latent Dirichlet allocation can cluster keywords into topics corresponding to specific experimental materials synthesis steps, such as “grinding” and “heating”, “dissolving” and “centrifuging”, etc. Guided by a modest amount of annotation, a random forest classifier can then associate these steps with different categories of materials synthesis, such as solid-state or hydrothermal synthesis. Finally, we show that a Markov chain representation of the order of experimental steps accurately reconstructs a flowchart of possible synthesis procedures. Our machine-learning approach enables a scalable approach to unlock the large amount of inorganic materials synthesis information from the literature and to process it into a standardized, machine-readable database.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

We present new techniques for an automatic computation of the kinetic energy operator in analytical form. These techniques are based on the use of the polyspherical approach and are extended to take into account Cartesian coordinates as well. An automatic procedure is developed where analytical expressions are obtained by symbolic calculations. This procedure is a full generalization of the one presented in Ndong et al., [J. Chem. Phys. 136, 034107 (2012)]. The correctness of the new implementation is analyzed by comparison with results obtained from the TNUM program. We give several illustrations that could be useful for users of the code. In particular, we discuss some cyclic compounds which are important in photochemistry. Among others, we show that choosing a well-adapted parameterization and decomposition into subsystems can allow one to avoid singularities in the kinetic energy operator. We also discuss a relation between polyspherical and Z-matrix coordinates: this comparison could be helpful for building an interface between the new code and a quantum chemistry package.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

An electrochemical procedure coupled with a Schiff base method; application to electroorganic synthesis of new nitrogen-containing heterocycles

The synthesis of Nitrogen-containing heterocycles has been achieved using chemical and electrochemical methods, respectively. The direct chemical synthesis of nucleophiles proceeds through the Schiff base chemical reaction. This procedure offers an alternate reaction between dicarbonyl compounds and diamines leads to the formation of products. The results indicate that the Schiff base chemical method for synthesis of the product has successfully performed in excellent overall yield. In the electrochemical step, a series of Nitrogen-containing compounds were electrosynthesized. Various parameters such as the applied potential, pH of the electrolytic solution, cell configuration and also purification techniques, were carried out to optimize the yields of corresponding products. New Nitrogen-containing heterocycle derivatives were synthesized using an electrochemical procedure coupled with a Schiff base as a facile, efficient and practical method. The products have been characterized after purification by IR, {sup 1}H NMR, {sup 13}C NMR and ESI-MS{sup 2}.

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

Approaching the investigation of plasma turbulence through a rigorous verification and validation procedure: A practical example

In the present work, a Verification and Validation procedure is presented and applied showing, through a practical example, how it can contribute to advancing our physics understanding of plasma turbulence. Bridging the gap between plasma physics and other scientific domains, in particular, the computational fluid dynamics community, a rigorous methodology for the verification of a plasma simulation code is presented, based on the method of manufactured solutions. This methodology assesses that the model equations are correctly solved, within the order of accuracy of the numerical scheme. The technique to carry out a solution verification is described to provide a rigorous estimate of the uncertainty affecting the numerical results. A methodology for plasma turbulence code validation is also discussed, focusing on quantitative assessment of the agreement between experiments and simulations. The Verification and Validation methodology is then applied to the study of plasma turbulence in the basic plasma physics experiment TORPEX [Fasoli et al., Phys. Plasmas 13, 055902 (2006)], considering both two-dimensional and three-dimensional simulations carried out with the GBS code [Ricci et al., Plasma Phys. Controlled Fusion 54, 124047 (2012)]. The validation procedure allows progress in the understanding of the turbulent dynamics in TORPEX, by pinpointing the presence of a turbulent regime transition, due to the competition between the resistive and ideal interchange instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Estimation of neutron spectrum in the low-level gamma spectroscopy system using unfolding procedure

The radiation resulting from neutron interactions with Ge nuclei in active volume of HPGe detectors is one of the main concerns in low-level gamma spectroscopy measurements [1,2]. It is usually not possible to measure directly spectrum of neutrons which strike detector. This paper explore the possibility of estimation of neutron spectrum using measured activities of certain Ge(n,γ) and Ge(n,n’) reactions (obtained from low-level gamma measurements), available ENDF cross section data and unfolding procedures. In this work HPGe detector with passive shield made from commercial low background lead was used for the measurement. The most important objective of this study was to reconstruct muon induced neutron spectrum created in the shield of the HPGe detector. MAXED [3] and GRAVEL [4] algorithms for neutron spectra unfolding were used. The results of those two algorithms were compared and we analyzed the sensitivity of the unfolding procedure to the various input parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of cleaning procedures on the electrical properties of carbon nanotube transistors—A statistical study

The interface between a carbon nanotube (CNT) and its environment can dramatically affect the electrical properties of CNT-based field-effect transistors (FETs). For such devices, the channel environment plays a significant role inducing doping or charge traps giving rise to hysteresis in the transistor characteristics. Thereby the fabrication process strongly determines the extent of those effects and the final device performance. In CNT-based devices obtained from dispersions, a proper individualization of the nanotubes is mandatory. This is generally realized by an ultrasonic treatment combined with surfactant molecules, which enwrap nanotubes forming micelle aggregates. To minimize impact on device performance, it is of vital importance to consider post-deposition treatments for removal of surfactant molecules and other impurities. In this context, we investigated the effect of several wet chemical cleaning and thermal post treatments on the electrical characteristics as well as physical properties of more than 600 devices fabricated only by wafer-level compatible technologies. We observed that nitric acid and water treatments improved the maximum-current of devices. Additionally, we found that the ethanol treatment successfully lowered hysteresis in the transfer characteristics. The effect of the chemical cleaning procedures was found to be more significant on CNT-metal contacts than for the FET channels. Moreover, we investigated the effect of an additional thermal cleaning step under vacuum after the chemical cleaning, which had an exceptional impact on the hysteresis behavior including hysteresis reversal. The presence of surfactant molecules on CNT was evidenced by X-ray photoelectron and Raman spectroscopies. By identifying the role of surfactant molecules and assessing the enhancement of device performance as a direct consequence of several cleaning procedures, these results are important for the development of CNT-based electronics at the wafer-level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗