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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Building energy simulation in real time through an open standard interface

Building energy models (BEMs) are typically used for design and code compliance for new buildings and in the renovation of existing buildings to predict energy use. We present the increasing adoption of BEM as standard practice in the building industry presents an opportunity to extend the use of BEMs into construction, commissioning and operation. In 2009, the authors developed a real-time simulation framework to execute an EnergyPlus model in real time to improve building operation. This paper reports an enhancement of that real-time energy simulation framework. The previous version only works with software tools that implement the custom co-simulation interface of the Building Controls Virtual Test Bed (BCVTB), such as EnergyPlus, Dymola and TRNSYS. The new version uses an open standard interface, the Functional Mockup Interface (FMI), to provide a generic interface to any application that supports the FMI protocol. In addition, the new version utilizes the Simple Measurement and Actuation Profile (sMAP) tool as the data acquisition system to acquire, store and present data. Lastly, this paper introduces the updated architecture of the real-time simulation framework using FMI and presents proof-of-concept demonstration results which validate the new framework.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2014

Comparison of reduced and sulfided C o M o/γ‐ A l 2 O 3 catalyst on hydroprocessing of pretreated bio‐oil in a continuous packed‐bed reactor

Pretreated bio‐oil was hydroprocessed with conventional sulfided CoMo/γ‐Al 2 O 3 catalyst in a continuous packed‐bed reactor. Hydroprocessing experiments were performed at a temperature of 350 to 400°C, 1500 psig hydrogen pressure, using a hydrogen flow rate of 500 mL/min at a liquid hourly space velocity of 0.2 h −1 . The results from sulfided catalytic experiments were compared with our prior studies on hydroprocessing pretreated bio‐oil with reduced CoMo/γ‐Al 2 O 3 catalyst. sulfided CoMo/γ‐Al 2 O 3 catalyst demonstrated higher catalytic activity and resulted in increased hydrocarbon fraction yields. Moreover, the quality of the hydrocarbon fraction, as determined by the acid value, higher heating value, and water content analysis, also improved. Sulfided CoMo/γ‐Al 2 O 3 catalyst produced a hydrocarbon fraction having a higher heating value of 44.4 MJ/kg, acid value of 0.5 mg KOH/g oil, and a total water content of 0.1%. Use of sulfided catalyst for hydroprocessing pretreated bio‐oil decreased the oxygen content from 47.8 wt % in the pretreated bio‐oil to nondetectable limits (∼0 wt %) in the hydrocarbon fraction. The hydrocarbon fraction was also analyzed by detailed hydrocarbon analysis and simulated distillation. © 2014 American Institute of Chemical Engineers Environ Prog, 34: 1174–1179, 2015

Parapati, Divya R.↗
DOE OSTI2020

Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review

The design of next-generation alloys through the integrated computational materials engineering (ICME) approach relies on multiscale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. Atomistic methods such as density functional theory (DFT) and molecular dynamics (MD) have been successful in predicting properties of never before studied compounds or phases. However, uncertainty quantification (UQ) of DFT and MD results is rarely reported due to computational and UQ methodology challenges. Over the past decade, studies that mitigate this gap have emerged. These advances are reviewed in the context of thermodynamic modeling and information exchange with mesoscale methods such as the phase-field method (PFM) and calculation of phase diagrams (CALPHAD). The importance of UQ is illustrated using properties of metals, with aluminum as an example, and highlighting deterministic, frequentist, and Bayesian methodologies. Finally, challenges facing routine uncertainty quantification and an outlook on addressing them are also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A generalized machine learning workflow to visualize mechanical discontinuity

Accurate detection and mapping of mechanical discontinuity in materials has widespread industrial and research applications. Herein, we developed a generalized machine-learning framework for visualizing single mechanical discontinuity embedded in material of any composition, velocity, density, porosity, and size with limited data. The proposed visualization of discontinuity requires accurate estimations of the length, location, and orientation of the embedded discontinuity by processing multipoint wave-transmission measurements. k-Wave simulator is used to create a large dataset of elastic waveforms recorded during multi-point wave-transmission measurements through materials containing single mechanical discontinuity. k-Wave simulator considers the wave attenuation, dispersion, and mode conversion in wave motion. Discrete wavelet transform (DWT) and statistical feature extraction are essential for data preprocessing prior to the data-driven model development. DWT also minimizes the effect of noise. Using hyper-parameter tuning and cross validation, gradient boosting regression can visualize the mechanical discontinuity with an accuracy of 0.85, in terms of coefficient of determination. A double-layered neural network-based regression has better performance with an accuracy of 0.95. Use of convolutional neural network converts the predictive task from a waveform processing to an image processing problem. Convolutional neural network achieved a generalization performance of 0.91. The proposed generalized workflow requires robust simulation of wave propagation, signal processing, feature engineering, and model evaluation. Sensors closest to the source and those located opposite the source are the most significant for the desired visualization. Notably, the sensors closest to the source capture the non-linear associations, whereas the sensor on the border opposite to the source capture the linear associations between the measured waveforms and the properties of the mechanical discontinuity.

42 ENGINEERING↗
DOE OSTI2012

Design of top covers supporting aerobic in situ stabilization of old landfills - An experimental simulation in lysimeters

Highlights: Black-Right-Pointing-Pointer Tested engineered covers as surrogate to gas extraction during and after in situ aeration. Black-Right-Pointing-Pointer Examined how covers influence gas emissions, water balance and leachate generation. Black-Right-Pointing-Pointer Investigated effect of top covers on air-distribution in waste mass during aeration. Black-Right-Pointing-Pointer We suggest criteria and cover design to meet the demands during and after aeration. Black-Right-Pointing-Pointer Such cover systems may offer greenhouse gas emission reduction also after active aeration. - Abstract: Landfill aeration by means of low pressure air injection is a promising tool to reduce long term emissions from organic waste fractions through accelerated biological stabilization. Top covers that enhance methane oxidation could provide a simple and economic way to mitigate residual greenhouse gas emissions from in situ aerated landfills, and may replace off-gas extraction and treatment, particularly at smaller and older sites. In this respect the installation of a landfill cover system adjusted to the forced-aerated landfill body is of great significance. Investigations into large scale lysimeters (2 Multiplication-Sign 2 Multiplication-Sign 3 m) under field conditions have been carried out using different top covers including compost materials and natural soils as a surrogate to gas extraction during active low pressure aeration. In the present study, the emission behaviour as well as the water balance performance of the lysimeters has been investigated, both prior to and during the first months of in situ aeration. Results reveal that mature sewage sludge compost (SSC) placed in one lysimeter exhibits in principle optimal ambient conditions for methanotrophic bacteria to enhance methane oxidation. Under laboratory conditions the mature compost mitigated CH{sub 4} loadings up to 300 l CH{sub 4}/m{sup 2} d. In addition, the compost material provided high air permeability even at 100% water holding capacity (WHC). In contrast, the more cohesive, mineral soil cover was expected to cause a notably uniform distribution of the injected air within the waste layer. Laboratory results also revealed sufficient air permeability of the soil materials (TS-F and SS-Z) placed in lysimeter C. However, at higher compaction density SS-Z became impermeable at 100% WHC. Methane emissions from the reference lysimeter with the smaller substrate cover (12-52 g CH{sub 4}/m{sup 2} d) were significantly higher than fluxes from the other lysimeters (0-19 g CH{sub 4}/m{sup 2} d) during in situ aeration. Regarding water balance, lysimeters covered with compost and compost-sand mixture, showed the lowest leachate rate (18-26% of the precipitation) due to the high water holding capacity and more favourable plant growth conditions compared to the lysimeters with mineral, more cohesive, soil covers (27-45% of the precipitation). On the basis of these results, the authors suggest a layered top cover system using both compost material as well as mineral soil in order to support active low-pressure aeration. Conventional soil materials with lower permeability may be used on top of the landfill body for a more uniform aeration of the waste due to an increased resistance to vertical gas flow. A compost cover may be built on top of the soil cover underlain by a gas distribution layer to improve methane oxidation rates and minimise water infiltration. By planting vegetation with a high transpiration rate, the leachate amount emanating from the landfill could be further minimised. The suggested design may be particularly suitable in combination with intermittent in situ aeration, in the later stage of an aeration measure, or at very small sites and shallow deposits. The top cover system could further regulate water infiltration into the landfill and mitigate residual CH{sub 4} emissions, even beyond the time of active aeration.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Surface enrichment dictates block copolymer orientation

Orientation of block copolymer (BCP) morphology in thin films is critical to applications as nanostructured coatings. Despite being well-studied, the ability to control BCP orientation across all possible block constituents remains challenging. Here, in this study, we deploy coarse-grained molecular dynamics simulations to study diblock copolymer ordering in thin films, focusing on chain makeup, substrate surface energy, and surface tension disparity between the two constituent blocks. We explore the multi-dimensional parameter space of ordering using a machine-learning approach, where an autonomous loop using a Gaussian process (GP) control algorithm iteratively selects high-value simulations to compute. The GP kernel was engineered to capture known symmetries. The trained GP model serves as both a complete map of system response, and a robust means of extracting material knowledge. We demonstrate that the vertical orientation of BCP phases depends on several counter-balancing energetic contributions, including entropic and enthalpic material enrichment at interfaces, distortion of morphological objects through the film depth, and of course interfacial energies. BCP lamellae are found more resistant to these effects, and thus more robustly form vertical orientations across a broad range of conditions; while BCP cylinders are found to be highly sensitive to surface tension disparity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Impact of particle arrays on phase separation composition patterns

We examine the symmetry-breaking effect of fixed constellations of particles on the surface-directed spinodal decomposition of binary blends in the presence of particles whose surfaces have a preferential affinity for one of the components. Our phase-field simulations indicate that the phase separation morphology in the presence of particle arrays can be tuned to have a continuous, droplet, lamellar, or hybrid morphology depending on the interparticle spacing, blend composition, and time. In particular, when the interparticle spacing is large compared to the spinodal wavelength, a transient target pattern composed of alternate rings of preferred and non-preferred phases emerges at early times, tending to adopt the symmetry of the particle configuration. We reveal that such target patterns stabilize for certain characteristic length, time, and composition scales characteristic of the pure phase-separating mixture. To illustrate the general range of phenomena exhibited by mixture-particle systems, we simulate the effects of single-particle, multi-particle, and cluster–particle systems having multiple geometrical configurations of the particle characteristic of pattern substrates on phase separation. Our simulations show that tailoring the particle configuration, or substrate pattern configuration, a relative fluid-particle composition should allow the desirable control of the phase separation morphology as in block copolymer materials, but where the scales accessible to this approach of organizing phase-separated fluids usually are significantly larger. Limited experiments confirm the trends observed in our simulations, which should provide some guidance in engineering patterned blend and other mixtures of technological interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Quantifying mortal injury of juvenile Chinook salmon exposed to simulated hydro-turbine passage

A proportion of juvenile Chinook salmon and other salmonids travel through one or more turbines during seaward migration in the Columbia and Snake River every year. Despite this understanding, limited information exists on how these fish respond to hydraulic pressures found during turbine passage events. In this study we exposed juvenile Chinook salmon to varied acclimation pressures and subsequent exposure pressures (nadir) to mimic the hydraulic pressures of large Kaplan turbines (ratio of pressure change). Additionally, we varied abiotic (total dissolved gas, rate of pressure change) and biotic (condition factor, fish length, fish weight) factors that may contribute to the incidence of mortal injury associated with fish passing through hydro-turbines. We determined that the main factor associated with mortal injury of juvenile Chinook salmon during simulated turbine passage was the ratio between acclimation and nadir pressures. Condition factor, total dissolved gas, and the rate of pressure change were found to only slightly increase the predictive power of equations relating probability of mortal injury to conditions of exposure or characteristics of test fish during simulated turbine passage. This research will assist engineers and fisheries managers in operating and improving hydroelectric facility efficiency while minimizing mortality and injury of turbine-passed juvenile Chinook salmon. The results are discussed in the context of turbine development and the necessity of understanding how different species of fish will respond to the hydraulic pressures of turbine passage.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Spin-energy correlation in degenerate weakly interacting Fermi gases

Weakly interacting Fermi gases exhibit rich collective dynamics in spin-dependent potentials, arising from correlations between spin degrees of freedom and conserved single-atom energies, offering broad prospects for simulating many-body quantum systems by engineering energy-space “lattices,” with controlled energy landscapes and site-to-site interactions. Using quantum-degenerate clouds of 6 Li, confined in a spin-dependent harmonic potential, we measure complex, time-dependent spin-density profiles, varying on length scales much smaller than the cloud size. We demonstrate that a one-dimensional mean-field model, without additional simplifying approximations, quantitatively predicts the observed fine structure. We calculate the magnetic fields where the scattering lengths vanish for three different hyperfine state mixtures to provide constraints on the collisional (Feshbach) resonance parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Engineered thermalization and cooling of quantum many-body systems

We develop a scheme for engineering genuine thermal states in analog quantum simulation platforms by coupling local degrees of freedom to driven, dissipative ancilla pseudospins. We demonstrate the scheme in a many-body quantum spin lattice simulation setting. A Born-Markov master equation describing the dynamics of the many-body system is developed, and we show that if the ancilla energies are periodically modulated, with a carefully chosen hierarchy of timescales, one can effectively thermalize the many-body system. Through analysis of the time-dependent dynamical generator, we determine the conditions under which the true thermal state is an approximate dynamical fixed point for general system Hamiltonians. Finally, we evaluate the thermalization protocol through numerical simulation and discuss prospects for implementation on current quantum simulation hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2020

SYSTEMATIC MULTI-INDEX VALIDATIONS OF SIDI ENGINE FLOW FIELD LES COMPUTATIONS USING CRANK ANGLE-RESOLVED PIV MEASUREMENTS

In-cylinder flow fields make significant impacts on the fuel atomization, fuel mixture formation, and combustion process in spark ignition direct injection (SIDI) engines. In recent years, model-based simulation approaches are preferred in regard to investigating the transient in-cylinder flow field characteristics. Most commonly, the simulation models are validated using single representative flow field at a typical crank angle measured by particle image velocimetry (PIV). However, it provides only limited knowledge about the flow field which is highly three-dimensional and of transient nature. In this study, crank angle-resolved Ply measurements are conducted on three distinct planes inside the cylinder to capture the transient process of flow field characteristics which vary with the crank angle. These three planes consist of one tumble plane through the spark plug tip, one tumble plane along two intake ports, and one swirl plane at 30 mm below the cylinder head. Large eddy simulation (LES) is employed for the numerical computations using the CONVERGE codes. On the basis of large datasets for both temporal and spatial domains, a multi-index systematic validation approach is conducted. Crank angle-resolved calculations of global indices and local indices are implemented using the flow fields velocity data obtained from both PIV and LES on select planes. Global indices reveal the trends in similarities of different crank angle degrees and locations, while local indices give the detail comparison results. In summary, with the systematic multi-index validation approach, the crucial crank angle degrees and locations for model verification will be detected. Furthermore, the corresponding critical flow features are analyzed. Practical guideline of flow field validation is proposed.

Crank angle-resolved PIV↗
DOE OSTI2018

KiteFAST

KiteFAST is a simulator for airborne wind energy systems based on NREL's OpenFAST whole turbine simulator. KiteFAST is a multi-physics engineering tool for modeling the coupled aero-servo-elastic dynamics of airborne wind energy systems i.e. a wind-energy kite. The engineering model is like NREL's OpenFAST tool for land-based or offshore horizontal-axis wind turbines atop towers, in that KiteFAST models the important physical phenomena and system couplings, including the wind/aerodynamic excitation and full-system dynamics response (fuselage, wings, tail, stabilizers, pylons, nacelles, rotors, tether, ground station, control surfaces, and controller) under both normal (for fatigue) and extreme (for ultimate) loading conditions. The configuration of the wind-energy kite is assumed to have one fuselage; two wings (starboard, port) attached to the fuselage; one vertical stabilizer attached the fuselage; two horizontal stabilizers (starboard, port) attached to the vertical stabilizer; one or more pylons per wing, each with two rotors (top, bottom); one ground-station-fixed tether with a bridal connection to the wings, and nominal circular motion of the energy kite in the port (left) direction. The general configuration of the control surfaces assumes one or more flaps per wing, two rudders on the vertical stabilizer, two elevators per horizontal stabilizer, and rotors with variable speed and rotor-collective blade pitch. KiteFAST was developed from (1) the existing MBDyn open-source multi-body dynamics code; (2) the existing/modified OpenFAST modules NWTC Subroutine Library, AirfoilInfo, InflowWind, MoorDyn, and TurbSim; and (3) new source code for a) generating MBDyn models of the energy kite (KiteMBDyn Preprocessor), b) computing quasi-steady energy-kite aerodynamics (KiteAeroDyn, KiteAeroDyn Driver, KiteVSM, ActuatorDisk), c) interfacing an energy-kite controller, and d) coupling the various KiteFAST modules together (KiteFASTMBD).

Jonkman, Jason↗
DOE OSTI2021

RX-PSA

This code is built on top of the ML-PSA utility and implements the ability to implement a multi-fidelity parallel simulated annealing optimization for a range of engineering problems. RX-PSA provides specializations to interact with modern nuclear reactor codes such as VERA to perform assembly and core optimization in a robust way. RX-PSA also provides LWR specific objective functions and constraints to provide a straightforward user interface that reactor designers are familiar with.

Collins, BenjaminS.↗
DOE OSTI2014

Engineering scale demonstration of a prospective Cast Stone process

This report documents an engineering-scale demonstration with non-radioactive simulants that was performed at SRNL using the Scaled Continuous Processing Facility (SCPF) to fill an 8.5 ft container with simulated Cast Stone grout. The Cast Stone formulation was chosen from the previous screening tests. Legacy salt solution from previous Hanford salt waste testing was adjusted to correspond to the average composition generated from the Hanford Tank Waste Operation Simulator (HTWOS). The dry blend materials, ordinary portland cement (OPC), Class F fly ash, and ground granulated blast furnace slag (GGBFS or BFS), were obtained from Lafarge North America in Pasco, WA. Over three days, the SCPF was used to fill a 1600 gallon container, staged outside the facility, with simulated Cast Stone grout. The container, staged outside the building approximately 60 ft from the SCPF, was instrumented with x-, y-, and z-axis thermocouples to monitor curing temperature. The container was also fitted with two formed core sampling vials. For the operation, the targeted grout production rate was 1.5 gpm. This required a salt solution flow rate of approximately 1 gpm and a premix feed rate of approximately 580 lb/h. During the final day of operation, the dry feed rate was increased to evaluate the ability of the system to handle increased throughput. Although non-steady state operational periods created free surface liquids, no bleed water was observed either before or after operations. The final surface slope at a fill height of 39.5 inches was 1-1.5 inches across the 8.5 foot diameter container, highest at the final fill point and lowest diametrically opposed to the fill point. During processing, grout was collected in cylindrical containers from both the mixer discharge and the discharge into the container. These samples were stored in a humid environment either in a closed box proximal to the container or inside the laboratory. Additional samples collected at these sampling points were analyzed for rheological properties and density. Both the rheological properties (plastic viscosity and yield strength) and density were consistent with previous and later SCPF runs.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

An investigation of DTOcean foundation and anchor systems

This memo documents the mechanical loading analysis performed to date for the DTOcean program WP4 foundation and anchor systems submodule. FEA simulations were performed to validate design requirements defined by Python based analytic simulations of the WP4 program Naval Facilities Engineering Command (NAVFAC) tool. This FEA procedure focuses on worst case loading scenarios on direct mbedment anchor and suction caisson designs produced by WP4. These models include a steel casing and steel anchor with soft clay and dense sand surrounding the steel components respectively.

42 ENGINEERING↗
DOE OSTI2016

An investigation of DTOcean foundation and anchor systems

This memo documents the mechanical loading analysis performed on the second set of DTOcean program WP4 foundation and anchor systems submodule design iterations [4]. Finite Element Analysis (FEA) simulations were performed to validate design requirements defined by Python based analytic simulations of the WP4 program Naval Facilities Engineering Command (NAVFAC) tool. This FEA procedure focuses on worst case loading scenarios on shallow gravity foundation and pile anchor designs produced by WP4. These models include a steel casing and steel anchor with soft clay surrounding the steel components respectively.

42 ENGINEERING↗
DOE OSTI2022

DPC Direct Disposal Postclosure Thermal Modeling

Performance of geologic radioactive waste repositories depends on near-field and far-field processes, including km-scale flow and transport in engineered and natural barriers, that may require simulations of up to 1 M years of regulatory period. For a relatively short time span (less than 1000 years), the thermohydro-mechanical-chemical (THMC) coupled processes caused by heat from the waste package will influence near-field multiphase flow, chemical/reactive transport, and mechanical behaviors in the repository system. This study integrates the heat-driven perturbations in thermo-hydro-mechanical characteristics into thermo-hydro-chemical simulations using PFLOTRAN to reduce dimensionality and improve computational efficiency by implementing functions of stress-dependent permeability and saturation-temperature-dependent thermal conductivity. These process couplings are developed for spent nuclear fuel in dual-purpose canisters in two different hypothetical repositories: a shale repository and a salt repository.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗