Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “process coupling”

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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Enhancement of charge density wave correlations in a Holstein model with an anharmonic phonon potential

The Holstein Hamiltonian describes itinerant electrons whose site density couples to local phonon degrees of freedom. In the single-site limit, at half filling, the electron-phonon coupling results in a double-well structure for the lattice displacement, favoring empty or doubly occupied sites. In two dimensions and on a bipartite lattice in d ≥ 2, intersite hopping causes these doubly occupied and empty sites to alternate in a charge density wave (CDW) pattern when the temperature is lowered. Because a discrete symmetry is broken, this occurs in a conventional second-order transition at finite T cdw . In this paper, we investigate the effect of changing the phonon potential energy to one with an intrinsic double-well structure even in the absence of electron-phonon coupling. While this aids in the initial process of pair formation, the implications for subsequent CDW order are nontrivial. One expects that, when the electron-phonon coupling is too strong, the double wells become deep and the polaron mass gets large, an effect which reduces T cdw . Here, we show here the existence of regions of parameter space where the double-well potential, while aiding local pair formation, does so in a way which also substantially enhances long-range CDW order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Physical Modeling of Coupled Thermohydraulic Behavior of Compacted MX80 Bentonite during Heating

Abstract This paper describes a tank-scale test setup and experimental methodology used to investigate coupled heat transfer and water flow processes during heating of compacted MX80 bentonite to high temperatures. Specifically, a temperature of 200°C was maintained by a cylindrical heating element at the center of a compacted bentonite layer containing an array of temperature, dielectric, and relative humidity sensors. In addition to providing an evaluation of the spatiotemporal variations in temperature, relative humidity, degree of saturation, and global volume, the coupled thermohydraulic properties of the bentonite were assessed. A wetting front was initially observed to move away from the central heater, followed by a drying process until reaching thermohydraulic equilibrium. The soil–water retention curve (SWRC) of the bentonite followed a wetting scanning path before following the primary drying path exhibiting a shift in water retention with elevated temperature. Results from the tank-scale test can be used for validation of numerical simulations of drying processes in the engineered barrier system of a high-level radioactive waste geological disposal repository and confirm that a temperature-dependent hysteretic SWRC with scanning paths is required to accurately capture the bentonite response.

Engineering↗
DOE OSTI2018

Constitutive Modeling of the Flow Stress of GCr15 Continuous Casting Bloom in the Heavy Reduction Process

According to the calculation results of a 3D thermomechanical-coupled finite-element (FE) model of GCr15 bearing steel bloom during a heavy reduction (HR) process, the variation ranges in the strain rate and strain under HR were described. In addition, the hot deformation behavior of the GCr15 bearing steel was studied over the temperature range from 1023 K to 1573 K (750 °C to 1300 °C) with strain rates of 0.001, 0.01, and 0.1 s{sup −1} in single-pass thermosimulation compression experiments. To ensure the accuracy of the constitutive model, the temperature range was divided into two temperature intervals according to the fully austenitic temperature of GCr15 steel [1173 K (900 °C)]. Two sets of material parameters for the constitutive model were derived based on the true stress–strain curves of the two temperature intervals. A flow stress constitutive model was established using a revised Arrhenius-type constitutive equation, which considers the relationships among the material parameters and true strain. This equation describes dynamic softening during hot compression processes. Considering the effect of glide and climb on the deformation mechanism, the Arrhenius-type constitutive equation was modified by a physically based approach. This model is the most accurate over the temperatures ranging from 1173 K to 1573 K (900 °C to 1300 °C) under HR deformation conditions (ignoring the range from 1273 K to 1573 K (1000 °C to 1300 °C) with a strain rate of 0.1 s{sup −1}). To ensure the convergence of the FE calculation, an approximated method was used to estimate the flow stress at temperatures greater than 1573 K (1300 °C).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Plasmon mediated coherent population oscillations in molecular aggregates

The strong coherent coupling of quantum emitters to vacuum fluctuations of the light field offers opportunities for manipulating the optical and transport properties of nanomaterials, with potential applications ranging from ultrasensitive all-optical switching to creating polariton condensates. Often, ubiquitous decoherence processes at ambient conditions limit these couplings to such short time scales that the quantum dynamics of the interacting system remains elusive. Prominent examples are strongly coupled exciton-plasmon systems, which, so far, have mostly been investigated by linear optical spectroscopy. Here, we use ultrafast two-dimensional electronic spectroscopy to probe the quantum dynamics of J-aggregate excitons collectively coupled to the spatially structured plasmonic fields of a gold nanoslit array. We observe rich coherent Rabi oscillation dynamics reflecting a plasmon-driven coherent exciton population transfer over mesoscopic distances at room temperature. This opens up new opportunities to manipulate the coherent transport of matter excitations by coupling to vacuum fields.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Natural Fracture Pattern Development Using 3D Coupled Numerical Model: Mechanics and Diagenesis

In the earth's crust, while tectonic processes can mechanically create natural fractures, cementation can simultaneously grow on the surfaces of the fractures. This crystallization can affect the growth of the fractures. To more accurately address the modeling of natural fracture development, both mechanical deformation and chemical diagenesis should be carried out in an integrated manner. Here, we achieve this with a three-dimensional (3D) simulator that couples mechanical and chemical processes for natural fracture pattern development in layer confined situations. Tectonic loading over geologic time is mimicked by displacement driven boundary conditions in a 3D displacement discontinuity method (DDM) scheme. Quartz diagenesis competes with mechanical fracture opening, resulting in three different cementation conditions - open, bridging or fully infilled – which define fracture element stiffness that is used as feedback within the 3D-DDM code during propagation. An important milestone of this work is that this coupled structural diagenetic model can reproduce power-law aperture population statistics which cannot be generated using mechanics alone. More accurately estimated mechanical fracture apertures and their cementation condition is a critical step toward better permeability estimation and fluid path analysis for subsurface reservoirs.

58 GEOSCIENCES↗
DOE OSTI2013

Geant4 Model Validation of Compton Suppressed System for Process monitoring of Spent Fuel

Nuclear material accountancy is of continuous concern for the regulatory, safeguards, and verification communities. In particular, spent nuclear fuel reprocessing facilities pose one of the most difficult accountancy challenges: monitoring highly radioactive, fluid sample streams in near real-time. The Multi-Isotope Process monitor will allow for near-real-time indication of process alterations using passive gamma-ray detection coupled with multivariate analysis techniques to guard against potential material diversion or to enhance domestic process monitoring. The Compton continuum from the dominant 661.7 keV 137Cs fission product peak obscures lower energy lines which could be used for spectral and multivariate analysis. Compton suppression may be able to mitigate the challenges posed by the high continuum caused by scattering. A Monte Carlo simulation using the Geant4 toolkit is being developed to predict the expected suppressed spectrum from spent fuel samples to estimate the reduction in the Compton continuum. Despite the lack of timing information between decay events in the particle management of Geant4, encouraging results were recorded utilizing only the information within individual decays without accounting for accidental coincidences. The model has been validated with single and cascade decay emitters in two steps: as an unsuppressed system and with suppression activated. Results of the Geant4 model validation will be presented.

Bender, Sarah↗
DOE OSTI2023

Assessment of Nuclear Energy to Support Negative Emission Technologies

The feasibility and performance of nuclear energy coupled with Negative Emission Technology (NET) processes were investigated in this report. Three overarching questions from nuclear NET systems guided this research: which NET would be able to use heat and/or electricity from nuclear power plants (NPPs); what is the performance and cost of a nuclear NET system; and what would be the market outlook for this system? Among the various NETs that are actively being developed, several were found to potentially benefit from coupling with an NPP via (1) large amounts of decarbonized and constant-output electricity; (2) free waste heat or cheap low-temperature heat; or (3) high-temperature heat. NPPs were found to be compatible with Direct Air Capture (DAC) systems, and a detailed techno-economic analysis of coupled NPP&DAC systems was performed. Preliminary analysis also indicated that biomass and water-based NETs are potentially compatible with NPPs, but further work is needed to quantify the performance of these nuclear NET systems. Design and performance analyses were completed for both liquid solvent DAC (L-DAC) and solid sorbent DAC (S-DAC) technologies. A 1.0-GWth NPP coupled with L-DAC and S-DAC was found to be able to capture 12–15 Mt CO 2 /yr and 1.0–1.5 Mt CO 2 /yr, respectively. While the L-DAC process enables much greater CO 2 capture than the S-DAC process when both are sized with a 1 GWth NPP, the NPP&L-DAC system considered also requires >2 GWth natural gas oxy-combustion to reach adequate temperature in the calciner. CO 2 generated from natural gas combustion is also captured as part of the calcination process, in addition to the CO 2 captured from air, resulting in overall CO 2 sequestration of close to 30% more than what is captured from air. The cost of carbon capture calculated with the levelized cost of DAC (LCOD) had a range of $\$170–260$/tCO 2 for NPP&L-DAC systems and a range of $\$650–680$/tCO 2 for NPP&S-DAC systems. For both DAC systems, the NPP provides economic benefit when compared to previous National Energy Technology Laboratory (NETL) studies of non-nuclear DAC systems, leading to reduction of LCOD by 5–7% for L-DAC, and 8–13% for S-DAC. For the NPP&DAC systems, a preliminary market analysis reviewed potential CO 2 market prices and eligibility for incentives. The estimated potential revenues for CO 2 capture (coming from federal incentive, CO 2 commodity markets, or offset market) is in the range of $\$170–979$ tCO 2 , and the results show that because of lower LCOD, the NPP&L-DAC process would be more attractive to a market than the NPP&S-DAC process. The large investment needed for NPP&DAC processes would require long-term certainty of sufficient market size, CO 2 prices, and incentives. Enabling NPPs to ramp DAC operation up or down based on electricity market price is not expected to significantly increase revenues of the NPP&DAC system. This is because the revenues from CO 2 sequestration are required to be very high to justify the deployment and continuous operation of the very expensive DAC technologies. In this analysis, several new research questions were uncovered, and follow-up analyses are recommended for further investigation, including a detailed feasibility study of NPP coupled with other NET systems such as biomass pyrolysis and gasification with carbon capture and storage, and seawater carbon capture.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Coupling Mesoscale Budget Components to Large-Eddy Simulations for Wind-Energy Applications

To simulate the airflow through a wind farm across a wide range of atmospheric conditions, microscale models (e.g., large-eddy simulation, LES, models) have to be coupled with mesoscale models, because microscale models lack the atmospheric physical processes to represent time-varying local forcing. Here we couple mesoscale model outputs to a LES solver by applying mesoscale momentum- and temperature-budget components from the Weather Research and Forecasting model to the governing equations of the Simulator fOr Wind Farm Applications model. We test whether averaging the budget components affects the LES results with regard to quantities of interest to wind energy. Our study focuses on flat terrain during a quiescent diurnal cycle. The simulation results are compared with observations from a 200-m tall meteorological tower and a wind-profiling radar, by analyzing time series, profiles, rotor-averaged quantities, and spectra. However, while results show that averaging reduces the spatio-temporal variability of the mesoscale momentum-budget components, when coupled with the LES model, the mesoscale bias (in comparison with observations of wind speed and direction, and potential temperature) is not reduced. In contrast, the LES technique can correct for shear and veer. In both cases, however, averaging the budget components shows no significant impact on the mean flow quantities in the microscale and is not necessary when coupling mesocale budget components to the LES model.

17 WIND ENERGY↗
DOE OSTI2015

Synthesis and characterization of rare-earth-free magnetic manganese bismuth nanocrystals

Earth abundant manganese bismuth (MnBi) has long been of interest due to its largemagnetocrystalline anisotropy and high energy density for advanced permanent magnet applications. However, solution synthesis of MnBi phase is challenging due to the reduction potential mismatch between Mn and Bi elements. In this study, we show a versatile MnBi synthesis method involving the metal co-reduction followed by thermal annealing. The magnetically hard MnBi crystalline phase is then exchange coupled with magnetically soft cobalt coating. Our processing approach offers a promising strategy for manufacturing rare-earth-free magnetic nanocrystals.

Shen, J↗
DOE OSTI2014

ActiveSpaces: Exploring dynamic code deployment for extreme scale data processing: ActiveSpaces: Exploring dynamic code deployment for extreme scale data processing

Managing the large volumes of data produced by emerging scientific and engineering simulations running on leadership-class resources has become a critical challenge. The data have to be extracted off the computing nodes and transported to consumer nodes so that it can be processed, analyzed, visualized, archived, and so on. Several recent research efforts have addressed data-related challenges at different levels. One attractive approach is to offload expensive input/output operations to a smaller set of dedicated computing nodes known as a staging area. However, even using this approach, the data still have to be moved from the staging area to consumer nodes for processing, which continues to be a bottleneck. In this paper, we investigate an alternate approach, namely moving the data-processing code to the staging area instead of moving the data to the data-processing code. Specifically, we describe the ActiveSpaces framework, which provides (1) programming support for defining the data-processing routines to be downloaded to the staging area and (2) runtime mechanisms for transporting codes associated with these routines to the staging area, executing the routines on the nodes that are part of the staging area, and returning the results. We also present an experimental performance evaluation of ActiveSpaces using applications running on the Cray XT5 at Oak Ridge National Laboratory. Finally, we use a coupled fusion application workflow to explore the trade-offs between transporting data and transporting the code required for data processing during coupling, and we characterize sweet spots for each option.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Quantification of uncertainties in thermoelectric properties of materials from a first-principles prediction method: An approach based on Gaussian process regression

We present the electron-phonon averaged via Gaussian process regression (EPA-GPR) method, in which the electron-phonon coupling matrix is represented as a function of two energies and is in turn modeled as a Gaussian process. The EPA-GPR method can be used as an efficient method to estimate thermoelectric properties of materials for fast-screening applications, comparable to the original electron-phonon averaged (EPA) method and the electron-phonon averaged via moving-least-squares (EPA-MLS) method. The EPA-GPR method does not require specification of any open parameter, unlike the other EPA-related methods, since all the hyperparameters in the model can be unambiguously estimated within the type II maximum likelihood (ML-II) approximation. Thus, the EPA-GPR method is a parameter-free estimation method. Additionally, the concept of Gaussian processes in the EPA-GPR method allows us to quantify the uncertainty in estimated properties of thermoelectric materials. One can randomly realize the electron-phonon coupling coefficients from the identified Gaussian process, and those realized samples can be further analyzed in the solution process of the semiclassical Boltzmann transport equation for charge carriers. The results of the semiclassical Boltzmann transport equation provide the statistical properties of the thermoelectric properties of interest. The means, standard deviations, histograms, and confidence intervals of the Seebeck coefficient, the electrical conductivity, and the power factor can be constructed and analyzed. Furthermore the proposed EPA-GPR method is applied to a p-type half-Heusler compound, i.e., HfCoSb, as a case example, the results of which clearly present the advantages of the method.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Identification of hot water end-use process of electric water heaters from energy measurements

This paper presents an algorithm for the identification of parameters for a stochastic hot water end-use process that drives a homogeneous population of thermostatically controlled electric water heaters (EWH). Usually, only metered interval consumption data (kWh) is collected and the hot water end-use process is unobservable to utility and aggregators. However, the availability of EWHs for demand response (DR) is closely coupled with the hot water end-use process. In this context, the hot water end-use process is modeled as a two-state Markov chain (Use / No use), which causes the thermostatic ON-OFF switching process to behave as a Markov renewal process (MRP). A set of first passage-time problems is developed to obtain the moments of the transition probability densities of the MRP. These problems are addressed by establishing a system of coupled partial differential equations characterizing the temperature evolution of the EWH population. A key quantity in the methodology for estimating the parameters is the total time an EWH is ON within a period of interest. It is referred to as the total busy time. Total busy time in this approach is a random variable for which analytical expressions of the moments are developed as a function of the metered window length. The latter expressions become the basis of a hot water demand model identification algorithm which is validated using agent-based simulations of EWHs.

42 ENGINEERING↗
DOE OSTI2022

Leptonic scalars and collider signatures in a UV-complete model

We study the non-standard interactions of neutrinos with light leptonic scalars ( ϕ ) in a global ( B – L )-conserved ultraviolet (UV)-complete model. The model utilizes Type-II seesaw motivated neutrino interactions with an SU(2) L -triplet scalar, along with an additional singlet in the scalar sector. This UV-completion leads to an enriched spectrum and consequently new observable signatures. We examine the low-energy lepton flavor violation constraints, as well as the perturbativity and unitarity constraints on the model parameters. Then we lay out a search strategy for the unique signature of the model resulting from the leptonic scalars at the hadron colliders via the processes H ±± → W ± W ± ϕ and H ± → W ± ϕ for both small and large leptonic Yukawa coupling cases. We find that via these associated production processes at the HL-LHC, the prospects of doubly-charged scalar H ±± can reach up to 800 (500) GeV and 1.1 (0.8) TeV at the 2 σ (5 σ ) significance for small and large Yukawa couplings, respectively. A future 100 TeV hadron collider will further increase the mass reaches up to 3.8 (2.6) TeV and 4 (2.7) TeV, at the 2 σ (5 σ ) significance, respectively. We also demonstrate that the mass of ϕ can be determined at about 10% accuracy at the LHC for the large Yukawa coupling case even though it escapes as missing energy from the detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Process-based modeling of soil nitrous oxide emissions from United States corn fields under different management and climate scenarios coupled with evaluation using regional estimates

Direct emissions of soil nitrous oxide during a growing season (N 2 O gs ) can be quantified with process-based models considering interactions between management, climate, and soil moisture when key data are available. We used an adapted “parameterized CENTURY/DAYCENT-model” ( p CENTURY) calibrated with crop growth and soil organic matter decay coefficients at the county-level for the estimation of N 2 O gs in the United States Corn Belt. Model estimated N 2 O-emissions from corn-based biofuels scenarios considering crop rotation, fertilizer inputs, tillage, and weather were compared against meta-summary of field observations from 55 studies. Both model and meta-summary ranked N 2 O gs -emissions to be corn > wheat > soybean phase while model likely underestimated cover crop N 2 O gs -emissions. The N 2 O gs -emissions and the associated emission factors (EFs) were modeled and summarized to be greater after anhydrous ammonia than urea application and from conventional tilled than non-tilled fields. Modeled and observed N 2 O gs -emissions after organic and inorganic fertilizer amendment did not differ due to high variability associated with the treatments. However, the organic fertilizer associated EFs were greater according to meta-summary data because of N input rates. Regionalized weather scenarios indicate hotspots for N 2 O gs -emissions can occur where crop N uptake is limited during dry years and in eastern states also during normal or wet seasons. The p CENTURY-derived N 2 O gs EFs (0.91 ± 0.19%) for counties investigated were only slightly lower than literature (1.07 ± 0.57%) or Tier-1 (1%) values. Our preliminary evaluation of regional soil moisture estimates showed reasonable agreement between monthly soil moisture estimates and the North American Soil Moisture Dataset during the growing season, but overestimation of soil moisture in winter-spring can influence the estimates of annual N 2 O emissions so future work is needed to calibrate soil moisture-associated model parameters. Our work provided scenario-based estimates of climate and management impacts on soil N 2 O gs -emissions together with valuable spatial insights into EFs that will be improved by more accurate information of fertilizer inputs and more temporally refined model evaluation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

High-Performance Piezoelectric MEMS Manufacturing & Application on Micro Power Generators (CRADA Final Report)

This project aimed to develop and characterize a micro-fabrication technology for wafer-scale heterogeneous integration of bulk piezoelectric materials on silicon substrates that could enable manufacturing of high-performance micro transducers. Typical technical challenges for piezoelectric microfabrication technologies are high-temperature processing, non-uniform film quality, and low process repeatability, which will be addressed during this project. Progress was made on preliminary research towards development of a technology platform that will enable a new micro-fabrication process to provide the highest electromechanical coupling among any other thin/thick-film deposition methods available today. This work has tested and characterized samples that we hope will further our goal of refining and enabling existing micro transducers to achieve unprecedentedly high performance. This project focused solely on the characterization of the proposed microfabrication process technology, and it did not consist of design or manufacturing of new transducers, such as sensors, actuators or energy harvesters based on this fabrication process. Future work will be aimed at the research and development of process steps specifically to enable integration of on-chip electronics with piezoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Modeling Long-Term Changes in Climate, Ice Sheets and Sea Level: Using the Paleo Record to Understand Possibilities for the Future

During the project, we completed the development and testing of the infrastructure for coupled CESM-CISM paleo-simulations. Our development and testing efforts have focused on (1) CISM2, a parallel, scalable code with a suite of higher-order ice-flow solvers, (2) conservative, two-way coupling of CISM and CLM, (3) an efficient spinup method for coupled CESM-CISM simulations, and (4) inclusion of processes important for long, millennial-scale simulations (dynamic topography, orbital acceleration, asynchronous coupling to dynamic vegetation) and their evaluation (isotopes).

58 GEOSCIENCES↗