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At least 1,027 records · Page 57

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DOE OSTI2020

Uncertainty analysis of correlated parameters in automated reaction mechanism generation

Abstract Uncertainty analysis is a useful tool for inspecting and improving detailed kinetic mechanisms because it can identify the greatest sources of model output error. Owing to the very nonlinear relationship between kinetic and thermodynamic parameters and computed concentrations, model predictions can be extremely sensitive to uncertainties in some parameters while uncertainties in other parameters can be irrelevant. Error propagation becomes even more convoluted in automatically generated kinetic models, where input uncertainties are correlated through kinetic rate rules and thermodynamic group values. Local and global uncertainty analyses were implemented and used to analyze error propagation in Reaction Mechanism Generator (RMG), an open‐source software for generating kinetic models. A framework for automatically assigning parameter uncertainties to estimated thermodynamics and kinetics was created, enabling tracking of correlated uncertainties. Local first‐order uncertainty propagation was implemented using sensitivities computed natively within RMG. Global uncertainty analysis was implemented using adaptive Smolyak pseudospectral approximations as implemented in the MIT Uncertainty Quantification Library to efficiently compute and construct polynomial chaos expansions to approximate the dependence of outputs on a subset of uncertain inputs. Cantera was used as a backend for simulating the reactor system in the global analysis. Analyses were performed for a phenyldodecane pyrolysis model. Local and global methods demonstrated similar trends; however, many uncertainties were significantly overestimated by the local analysis. Both local and global analyses show that correlated uncertainties based on kinetic rate rules and thermochemical groups drastically reduce a model's degrees of freedom and have a large impact on the determination of the most influential input parameters. These results highlight the necessity of incorporating uncertainty analysis in the mechanism generation workflow.

Gao, Connie W.↗

DOE OSTI2023

Advanced wind turbine control development using field test analysis for generator overspeed mitigation

Abstract Turbulent and gusty wind conditions can cause generator overspeed peaks to exceed a threshold that then lead to wind turbine shutdowns, which then decrease the energy production of the wind turbines. We derive so‐called “gust measures” that predict when generator overspeed peaks may occur. These gust measures are then used to develop advanced controllers to mitigate generator overspeed peaks so that wind turbines can operate more robustly in difficult wind conditions without exceeding generator overspeed thresholds that would lead to turbine shutdown events. The advanced controllers are demonstrated in nonlinear aeroelastic simulations using the open‐source wind turbine simulation tool OpenFAST. To increase the realism of the simulations, they are run using field‐replicated wind conditions and a wind turbine model based on data from an experimental field campaign on a downscaled demonstrator of a novel extreme‐scale, two‐bladed, downwind rotor design.

17 WIND ENERGY↗

DOE OSTI2017

Search for heavy neutrinos or third-generation leptoquarks in final states with two hadronically decaying $\tau$ leptons and two jets in proton-proton collisions at $ \sqrt{s}=13 $ TeV

A search for new particles has been conducted using events with two high transverse momentum (p$_{T}$) τ leptons that decay hadronically, at least two high-p$_{T}$ jets, and missing transverse energy from the τ lepton decays. The analysis is performed using data from proton-proton collisions, collected by the CMS experiment in 2015 at $ \sqrt{s}=13 $ TeV, corresponding to an integrated luminosity of 2.1 fb$^{−1}$. The results are interpreted in two physics models. The first model involves heavy right-handed neutrinos, N$_{ℓ}$ (ℓ = e, μ, τ), and right-handed charged bosons, W$_{R}$, arising in a left-right symmetric extension of the standard model. Masses of the W$_{R}$ boson below 2.35 (1.63) TeV are excluded at 95% confidence level, assuming the N$_{τ}$ mass is 0.8 (0.2) times the mass of the W$_{R}$ boson and that only the N$_{τ}$ flavor contributes to the W$_{R}$ decay width. In the second model, pair production of third-generation scalar leptoquarks that decay into ττbb is considered. Third-generation scalar leptoquarks with masses below 740 GeV are excluded, assuming a 100% branching fraction for the leptoquark decay to a τ lepton and a bottom quark. This is the first search at hadron colliders for the third-generation Majorana neutrino, as well as the first search for third-generation leptoquarks in the final state with a pair of hadronically decaying τ leptons and jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Search for a singly produced third-generation scalar leptoquark decaying to a τ lepton and a bottom quark in proton-proton collisions at $ \sqrt{s}=13 $ TeV

Here, a search is presented for a singly produced third-generation scalar leptoquark decaying to a τ lepton and a bottom quark. Associated production of a leptoquark and a τ lepton is considered, leading to a final state with a bottom quark and two τ leptons. The search uses proton-proton collision data at a center-of-mass energy of 13 TeV recorded with the CMS detector, corresponding to an integrated luminosity of 35.9 fb$^{–1}$. Upper limits are set at 95% confidence level on the production cross section of the third-generation scalar leptoquarks as a function of their mass. From a comparison of the results with the theoretical predictions, a third-generation scalar leptoquark decaying to a τ lepton and a bottom quark, assuming unit Yukawa coupling (λ), is excluded for masses below 740 GeV. Limits are also set on λ of the hypothesized leptoquark as a function of its mass. Above λ = 1.4, this result provides the best upper limit on the mass of a third-generation scalar leptoquark decaying to a τ lepton and a bottom quark.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Photonic generation of millimeter-wave ultra-wideband monocycle signal using up-conversion based on stimulated Brillouin scattering effect

We propose a novel scheme for photonic generation of millimeter-wave (MMW) ultra-wideband monocycle signal free of strong local oscillation (LO) and low-frequency component. A theory and a mathematical model are built to investigate the proposed scheme. Firstly, a differentiator is implemented using a dual-drive Mach–Zehnder modulator to attain monocycle pulses by differentiating a series of Gauss pulses. Subsequently, a dual-parallel Mach–Zehnder modulator and stimulated Brillouin scattering effect are employed to realize single-sideband modulation for up-converting the monocycle pulses to the MMW band. In the calculation, the generated signal is centered at 26 GHz with 10-dB bandwidth of 7 GHz and its power efficiency is about 50.08%. In addition, on–off keying modulation, amplitude modulation (PAM) and pulse position modulation monocycle pulses are generated. The spectrum of the generated signal meets with the FCC mask efficiently, so this technique has a potential application in MMW radar communication systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Generation of two-color terahertz radiation using Smith–Purcell emitter and periodic dielectric layers

This paper proposes and simulates three vacuum state devices each of which generates two-color terahertz radiation by Smith–Purcell emitter and dielectric layers. Each of the devices is a SiO{sub 2}-made vacuum tube consisting of a Smith–Purcell emitter located at the bottom of the tube and also periodic dielectric layers located at the top. Smith–Purcell structure is a metal grating above which electron beam is generated closely by the cathode and are collected by a collector in another side of the grating. The emitter generates two terahertz radiations including evanescent and coherent Smith–Purcell radiations. While the evanescent radiation is the first harmonic of the emitted radiation, coherent Smith–Purcell radiation is the second and dominant one. The coherent Smith–Purcell radiation is emitted in a specific angle calculated by Smith–Purcell relation. The emitted coherent Smith–Purcell radiation coincides with periodic grating dielectric layers made of Si and SiO{sub 2} on top of the vacuum tube, and the transmitted pulse is transformed to two-terahertz pulses. The output of each device is a two-color terahertz pulse. Two generated terahertz wavelengths are very applicable in pump–probe experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Generation of inhomogeneously polarized vector vortex modes in few mode optical fiber

We have demonstrated the generation of inhomogeneously polarized vector-vortex modes in a step index, few mode fiber other than well-known zeroth order vector modes such as radial, azimuthal and hybridly polarized modes. These vector-vortex modes are generated by the combination of orthogonal linearly polarized fiber modes with diagonal and anti-diagonal polarization vector. The generation of these modes is controlled by the coupling conditions and state of polarization at the input fiber end. A single half-wave plate is used at the input end to switch between modes of orthogonal polarization for both linearly polarized modes and inhomogeneously polarized vector-vortex modes. All the generated modes are analysed using Stokes formalism by obtaining spatial polarization maps and ellipse orientation maps. The obtained experimental results are found to be in good agreement with the simulated results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

2016 ASMS Workshop Review: Next Generation LC/MS: Critical Insights and Future Perspectives

The pilot workshop on BNext Generation LC/MS: Critical Insights and Future Perspectives was held on the evening of June 6, 2016 at the 64th ASMS Conference on Mass Spectrometry and Allied Topics held in San Antonio, TX. The workshop, chaired by Hongying Gao (Pfizer), consisted of stimulating talks from distinguished speakers and open discussion among the audience and invited presenters.The objectives of this workshop were to better understand the advances and limitations of current technologies; to exchange perspectives on the next generation LC/MS; and to discuss/debate the features of next generation LC/MS focusing on the following three questions: (1) What would the next generation LC/MS look like? (2) How would it change the way we do analysis? and (3) What fundamental issues need to be resolved? A real-world case in the biopharmaceutical industry was presented by Hongying Gao on the needs by industry for LC/MS innovation and technology advancements. The primary invited speakers were Alexander Makarov (Thermo Fisher Scientific) and Richard (Dick) Smith (Pacific Northwest National Laboratory). The open discussions started with Q&A and comments for Alexander Makarov and Dick Smith, followed by insights and perspectives from members of the audience and other invited presenters who shared their thoughts addressing the above questions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Investigation of Remanufacturing Methods Utilizing Mechanically-Generated and Gas-Atomized Feedstock Production for Directed Energy Deposition Processing Through Specific Energy Consumption Modeling

The goal of this work was to assess the energy consumption of a novel remanufacturing method that utilizes mechanically-generated feedstock for directed energy deposition. Gas-atomization is the state-of-the-art production process for directed energy deposition feedstock, and for this work was incorporated into a remanufacturing process path to provide a comparison method. Specific energy consumption models of remanufacturing utilizing both of these proposed process paths were developed and applied to a case study to investigate energy saving opportunities for future manufacturing paradigms. The energy modelling was done in three stages. First, the mechanically-generated feedstock production energy consumption model was generated from experimental observation. Second, the gas-atomized feedstock production energy consumption model was generated from a combination of experimental observation, reported estimates from the manufacturer, and data found in the literature. Lastly, the energy consumption model of directed energy deposition was derived from experimental observation and compares favorably with reported estimates in the literature. With the models, the specific energy consumption in the two process paths were compared and their application was demonstrated by estimating the energy consumption to remanufacture a bracket. The two feedstock production methods had similar specific energy consumptions. The specific energy consumption of the directed energy deposition process was the greatest component in the respective remanufacturing paths by an order of magnitude; increasing deposition rate is the most important factor for lowering the overall specific energy consumption. The analyzed remanufacturing technologies were estimated to consume less energy than replacement when repairing up to approximately 15% of the original part’s mass.

42 ENGINEERING↗

DOE OSTI2023

Life Cycle Analysis of Thermoelectric Power Generation in the United States

In this article, the basics of performing a life cycle analysis of thermoelectric power generation are discussed, with three examples of life cycle greenhouse gas (GHG) balances for thermoelectric power generation forms: coal, natural gas, and nuclear. The final section compares multiple electricity generation methods in the United States. Results are presented on the basis of 1 megawatt-hour (MWh) of electricity delivered to the end user. Environmental life cycle results for greenhouse gas (GHG) emissions are presented as carbon dioxide equivalents, based on 100-year global warming potentials (GWPs) established by the 6th Assessment Report from the Intergovernmental Panel on Climate Change in 2021, commonly referred to as AR6 GWP values (IPCC, 2021). Additional details on other environmental life cycle impacts from non-GHG emissions to air, emissions to water, solid waste generation, and land use are available on the Department of Energy, National Energy Technology Laboratory’s Life Cycle Analysis website: www.netl.doe.gov/LCA.

Cutshaw, Ashley↗

DOE OSTI2022

Generation of localized reactor point kinetics parameters using coupled neutronic and thermal fluid models for pebble-bed reactor transient analysis

The systems analysis of anticipated operating occurrences and design basis accidents for pebble-bed reactor systems requires knowledge of neutron point kinetics equations (PKE) parameters. Typically, the generation of PKE parameters is performed in a global manner using standalone neutronics calculations, without the inclusion of thermal fluid distributions. We utilize Griffin and Pronghorn for generating global and local PKE parameters which includes the use of thermal fluid distributions to account for localized effects. This work establishes a methodology for calculating PKE parameters for a pebble bed reactor with a coupled neutronics/thermal fluids analysis. PKE parameters generated on a global and local basis are compared against a diffusion solve for a typical load-following transient. Locally-generated neutron kinetic parameters are able to reduce the maximum error in the transient power level from 5% to below 1.5%; along with this, bulk temperature errors were reduced from 12 K to 4 K.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Superadiabatic scheme for optimizing the fast generation of tree-type 3D entanglement

High-dimensional entanglement has more superior security than qubit entanglement. Recently, adiabatic and fast-adiabatic schemes for generating a novel three-dimensional (3D) entanglement, tree-type 3D entanglement, were proposed. However, the previous schemes have their experimental defects, respectively. Here we give a superadiabatic scheme for optimizing the generation of tree-type 3D entanglement. Adequate numerical simulations prove that the scheme is not only fast, effective and robust, but also highly feasible in experiment. - Highlights: • The scheme for generating tree-type 3D entanglement is not only fast but also robust against the variation in the control parameters and decoherence induced by atomic spontaneous emissions and photon leakages from the cavity-fiber system. • The designed driving pulses are experimentally feasible Gaussian pulses which can reduce experimental difficulties. • The Hamiltonian used to speed up generating tree-type 3D entanglement is of the same form as the original Hamiltonian, which will greatly enhances the experimental feasibility of the scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Adipose tissue browning in cancer-associated cachexia can be attenuated by inhibition of exosome generation

Highlights: • Exosomes produced by Lewis lung carcinoma (LLC) cells can cause lipolysis in 3T3-L1 adipocytes, as well as in white adipose tissue in mice, and are one of the factors that contribute to cancer-induced cachexia (CAC). • The neutral sphingomyelinase inhibitor, GW4869 not only inhibits exosome generation and release by tumor cells, but also alleviates exosome-induced lipolysis in 3T3-L1 adipocytes. • Inhibition of exosome generation and release with GW4869 can prevent the onset of CAC in mice bearing LLC tumors. Cancer-associated cachexia (CAC) is a disorder characterized by unintended weight loss due to skeletal muscle wasting and adipose tissue loss. Although muscle atrophy in this condition has been well studied, the mechanisms underlying adipose tissue loss, which include browning, have not been investigated in detail. In this respect, though recent studies have shown that exosomes from cancer cells can promote lipolysis, the link between exosomes from cancer cells and CAC has not been clearly established. In this study, we investigate if exosomes from Lewis lung carcinoma (LLC) cells can induce lipolysis in vitro (in 3T3-L1 adipocytes) and in vivo (in LLC tumor-bearing mice). We find that exosomes from LLC cells do induce lipolysis in 3T3-L1 adipocytes and that the white adipose tissues of mice with LLC tumors show clear signs of lipolysis. We also find that this lipolysis can be inhibited using the neutral sphingomyelinase inhibitor GW4869. Our results indicate that GW4869 not only inhibits exosome generation and release from LLC cells, but can also inhibit lipolysis induced by LLC-derived exosomes in 3T3-L1 adipocytes. Furthermore, we also demonstrate that LLC tumor-bearing mice treated with GW4869 did not develop CAC. In summary, our results suggest that inhibiting exosome generation and release can inhibit lipolysis and adipose tissue browning, and may be useful as a novel strategy for treating CAC.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Generating one-column grids with fractal flow dimension

The grid generation capability built into the numerical simulator TOUGH for multi-phase fluid and heat flow through geologic media can create one-column grids with linear or radial geometry, corresponding to one-dimensional or two-dimensional radial flow, respectively. The integral-finite-difference-method that TOUGH employs for spatial discretization makes it very simple to generalize the grid-generation algorithm from integer to non-integer (fractal) flow dimension. Here the grid-generation algorithm is generalized to create one-column grids with fractal flow dimension ranging from less than 1 to 3. The fractal grid generation method is verified by comparing numerical simulation results to an analytical solution for a generalized Theis solution for integer and non-integer flow dimensions between 0.4 and 3. It is then applied to examine gas production decline curves from hydraulically fractured shale that is modeled as a fractal-dimensioned fracture network with flow dimensions between 0.25 and 3. Grids with fractal flow dimension are useful for representing flow through fracture networks or highly heterogeneous geologic media with fractal geometry, and may be particularly useful for inverse methods.

58 GEOSCIENCES↗

DOE OSTI2021

Reconstructing porous media using generative flow networks

One area of intense scientific interest for the study of sandstones, carbonates, and shale at the pore scale is the use of limited image and petrophysical data to generate multiple realizations of a rock’s pore structure. Such images aid efforts to quantify uncertainty in petrophysical properties, including porosity–permeability transforms. We develop and evaluate a deep learning-based method to synthesize porous media volumes using a so-called generative flow model trained on x-ray microscope images of rock texture and pore structure. These models are optimized on a log-likelihood objective and they synthesize large and realistic three-dimensional images. Further, we demonstrate the rapid generation of sandstone image volumes that display realism as gauged by quantitative comparison of topological features using Minkowski functionals of porosity, specific surface area, and the Euler–Poincaré characteristic (i.e., pore connectivity). We also evaluate the single-phase permeability using Navier–Stokes and lattice Boltzmann methods and show that transport properties of the generated samples match measured trends.

58 GEOSCIENCES↗

DOE OSTI2026

Generation of random geological models using multi-randomization for machine learning

Generating high-fidelity geological models is essential for advancing machine learning (ML) methods in automated seismic interpretation. For instance, seismic images paired with corresponding fault labels are foundational for ML-based fault detection from seismic migration sections. While several open-access datasets of random geological models exist, open-source tools specifically designed to produce large volumes of such models for ML applications remain scarce. To address this gap, we present RGM (Random Geological Model), an open-source software package for efficiently generating 2D and 3D synthetic geological models tailored for ML workflows. RGM supports the creation of diverse model components, including medium property distributions (P-/S-wave velocities and density), seismic reflectivity images (i.e., synthetic migration sections), relative geological time, and discrete fault attributes such as probability, dip, strike, rake, and displacement. It also accommodates the creation of complex geological features such as salt bodies and unconformities. The model generation algorithm employs a multi-randomization strategy, yielding an effectively infinite-dimensional model space that encompasses a wide range of geological scenarios and associated seismic features. Furthermore, RGM incorporates a method to generate synthetic elastic migration images using analytical elastic reflection coefficients combined with frequency-dependent scaling. This functionality enables the creation of training datasets for ML models that leverage elastic seismic images. RGM is implemented in modern object-oriented Fortran, allowing users to flexibly control statistical parameters governing model variability. We demonstrate the capability, performance, and geological realism of the package through comprehensive 2D and 3D examples.

58 GEOSCIENCES↗

DOE OSTI2020

Rapid generation of optimal generalized Monkhorst-Pack grids

In this report computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centers around the world each year, if not more. A routine operation in such calculations is the evaluation of integrals over the Brillouin zone. We have previously demonstrated that performing such integrals using generalized Monkhorst-Pack k-point grids can roughly double the speed of these calculations relative to the widely-used traditional Monkhorst-Pack grids. However the generation of optimal generalized Monkhorst-Pack grids is not implemented in most software packages due to the computational cost and difficulty of identifying the best grids. To address this problem, we present new algorithms that allow rapid generation of optimal generalized Monkhorst-Pack grids on the fly. We demonstrate that the grids generated by these algorithms are on average significantly more efficient than those generated using existing algorithms across a range of grid densities. For grids that correspond to a real-space supercell with at least 50 Å between lattice points, which is sufficient to converge density functional theory calculations within 1 meV/atom for nearly all materials, our algorithm finds optimized grids in an average of 0.19 s on a single processing core. To facilitate the widespread adoption of this approach, we present new open-source tools including a library designed for integration with third-party software packages.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Enabling CCS via Low-temperature Geothermal Energy Integration for Fossil-fired Power Generation

Here, among the key barriers to commercial scale deployment is the cost associated with CO 2 capture. This is particularly true for existing large, fossil-fired assets that account for a large fraction of the electricity generation fleet in developed nations, including the U.S. Fitting conventional combustion technologies with CO 2 capture systems can carry an energy penalty of thirty percent or more, resulting in an increased price of power to the grid, as well as an overall decrease in net plant output. Taken together with the positive growth in demand for electricity, this implies a need for accelerated capital build-out in the power generation markets to accommodate both demand growth and decreased output at retrofitted plants. In this paper, the authors present the results of a study to assess the potential to use geothermal energy to provide boiler feedwater preheating, capturing efficiency improvements designed to offset the losses associated with CO 2 capture. Based on NETL benchmark cases and subsequent analysis of the application using site-specific data from the North Valmy power plant, several cases for CO 2 capture were evaluated. These included geothermally assisted MEA capture, CO2BOLs capture, and stand-alone hybrid power generation, compared with a baseline, no-geothermal case. Based on Case 10, and assuming 2.7 MMlb/h of geothermally sourced 150 ºC water, the parasitic power load associated with MEA capture could be offset by roughly seven percent, resulting in a small (~1 percent) overall loss to net power generation, but at levelized costs of electricity similar to the no-geothermal CCS case. For the CO 2 BOLs case, the availability of 150°C geothermal fluid could allow the facility to not only offset the net power decrease associated with CO 2 BOLs capture alone, but could increase nameplate capacity by two percent. The geothermally coupled CO 2 BOLs case also decreases LCOE by 0.75 ¢/kWh relative to the non-hybrid CO 2 BOLs case, with the improved performance over the MEA case driven by the lower regeneration temperature and associated duty for CO 2 BOLs relative to MEA.

24 POWER TRANSMISSION AND DISTRIBUTION↗