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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Extending the working life of toluene diisocyanate-based polyurethanes

This work demonstrates that the addition of tridecanoic acid to a toluene diisocyante (TDI)–based polyurethane considerable increases its working life. Formulations with the additive exhibited little changes in chemistry, glass–transition temperatures, and thermal stability as determined by Fourier transform infrared spectroscopy, rheology studies, nuclear magnetic resonance, solvent swelling tests, and thermal analyses. There was a slight increase in toughness of the additive formulation associated with an increase in engineering strain and a decrease in peak engineering stress. Molecular dynamics simulations indicated that the acid forms hydrogen bonding with the OH groups from the diols, slowing down the polymerization. Lastly, these studies demonstrate that tridecanoic acid can be used to extend working time of a TDI–based polyurethane with minimal changes to physical and chemical properties when compared to the pristine polyurethane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

AWSD Reactive Burn Model for the HMX‐Based High Explosive LX‐04

An Arrhenius–Wescott–Stewart–Davis (AWSD) reactive burn model is applied to describe shock initiation and detonation properties of the HMX-based high explosive LX-04. The parameters in the model are calibrated to data from multiple sources. The thermodynamic equations of state used in the model are calibrated to a combination of thermochemical calculations for HMX and LX-04 as well as experimentally-measured cylinder expansion results for LX-04. The kinetic parameters are calibrated to velocity data from gas gun experiments performed using EDC-32—a high explosive with the same chemical composition as LX-04 but different structural properties, and scaled rate stick data for PBX 9012. The AWSD model is shown to accurately describe the shock initiation and propagation of LX-04. Very good agreement is observed between the available experimental data and the AWSD model output. The presented results constitute an accurate LX-04 reactive burn model for use in engineering-scale models and simulations.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2018

Possibilities for Optimizing the Self-Starting Process of Auxiliary Electric Motors at a Nuclear Power Plant

The existing technique of switching on the auxiliary reserve network of an NPP formulates the switch-on commands directly after a shutdown. Due to delay in activating the automatic switch, the command is completed with a certain time delay. The nature of the subsequent processes is not very predictable. It is proposed to determine, based on developed computer models of the actual equipment, the moments of formation of the reserve activation commands, thus ensuring smaller perturbations at the subsequent switch-on.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

A New Experimental Design to Study the Kinetics of Solid Dissolution into Liquids at Elevated Temperature

A new method was developed to study the dissolution of a solid cylinder in a liquid under forced convection at elevated temperature. In the new design, a rotating cylinder was placed concentrically in a crucible fabricated by boring four holes into a blank material for creating an internal volume with a quatrefoil profile. A strong flow in the radial direction in the liquid was created, which was evidently shown by computational fluid dynamic (CFD) calculations and experiments at both room temperature and elevated temperature. The new setup was able to freeze the sample as it was at experimental temperature, particularly the interface between the solid and the liquid. This freezing was necessary to obtain reliable information for understanding the reaction mechanism. This was exemplified by the study of dissolution of a refractory in liquid slag. The absence of flow in the radial direction in the traditional setup using a symmetrical cylinder was also discussed. The differences in the findings by past investigators using the symmetrical cylinder are most likely due to the extent of misalignment of the cylinder in the containment vessel.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A CFD Study Assisted with Experimental Confirmation for Liquid Shape Control of Electromagnetically Levitated Bulk Materials

Two types of optimized electromagnetic levitators were designed to achieve the free surface shape control of metallic melts as the combined results of the Lorentz force, sample gravity, and surface tension. The levitation behavior of bulk melts was investigated using computational fluid dynamics (CFD) modeling coupled with high-frequency electromagnetic field analysis and the arbitrary Lagrangian–Eulerian (ALE) method. The difference in the oscillation behavior between the solid and molten samples was explained by the damping of the electromagnetic induction and liquid viscosity. The motion of the mass center, melt shape, flow pattern, and Lorentz force in the levitated melt were determined within a wide excitation current range. With the increase in the applied current, the melt’s centroid position rose sharply in the area with low current but displayed a slow increase in the area with high current. Meanwhile, the stable shape of the bulk melt showed the typical transition from a long taper through a short taper and then into a rhombus. The internal flow pattern transformed from a simple double-loop structure to a complex configuration with three or four loops. The dependence of the deformation on the Bond number was analyzed in the two types of levitators. In addition, the stable shape and swing process of the bulk Al melt within the two types of electromagnetic levitation (EML) systems were quantitatively studied under protective inert gas conditions. The melt contour could be well described by the 10th Legendre polynomial function with a deviation of less than 0.5 pct.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Grain size dependencies of intergranular solute segregation in nanocrystalline materials

Grain boundary segregation is of increasing importance for stabilizing nanocrystalline alloys, and while segregation is typically modeled as a scale-independent phenomenon, at the finest nanocrystalline grain sizes there are several sources of grain size dependence. Here we provide quantitative detail on two grain size dependencies not previously elaborated, both of which arise from the spectrality of intergranular segregation sites. The first of these arises because a change in grain size affects which portions of the segregation spectrum are occupied by the solutes, with no change in the shape or nature of the spectrum itself. The second of these arises from the presence of higher-order grain junctions, which have unique segregation behaviors and an increasing relative presence at finer grain sizes. This paper uses molecular statics to quantify these size dependencies in detail for the case of an Al(Mg) binary alloy. Together, these two effects combined have a significant effect on the effective McLean segregation energy of more than 6 kJ/mol (from approximately -18.5 kJ/mol at 5 nm to -12.5 kJ/mol at more than 40 nm), with the majority of grain size dependence arising from the spectrality of segregation sites.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Passive SCR for lean gasoline NO X control: Engine-based strategies to minimize fuel penalty associated with catalytic NH 3 generation

Lean gasoline engines offer greater fuel economy than common stoichiometric gasoline engines. However, excess oxygen prevents the use of the current three-way catalyst (TWC) to control nitrogen oxide (NO X ) emissions in lean exhaust. A passive SCR concept, introduced by General Motors Global R&D, makes use of a TWC that is already onboard to generate NH 3 under slightly rich conditions, which is stored on the downstream SCR. The stored NH 3 is then used to reduce NO X emissions when the engine switches to lean operation. In this work, the effect of engine parameters, such as air-fuel equivalence ratio and spark timing, on NH 3 generation over a commercial Pd-only TWC with no dedicated oxygen storage component was evaluated on a 2.0-liter BMW lean burn gasoline direct injection engine. NO X reduction, NH 3 formation, and reductant utilization processes were evaluated, and fuel efficiency was assessed and compared to the stoichiometric engine operation case. We found air-fuel equivalence ratio to be one of the most important parameters in controlling the NH 3 production; however, the rich operation necessary for NH 3 production results in a fuel consumption penalty. The fuel penalty can be minimized by adjusting spark timing to increase rich-phase engine out NO X emissions and, thereby, NH 3 levels. Additionally, higher engine out NO X during engine load increase to simulate acceleration resulted in additional fuel savings. Ultimately, a 10% fuel consumption benefit was achieved with the passive SCR approach by optimizing rich air-fuel equivalence ratio and spark timing while also utilizing acceleration load conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Three-dimensional thermo-mechanical simulations of heterogeneous solid propellants

Here in this work, we present a numerical framework that describes thermo-mechanical deformations in a burning heterogeneous solid propellant. These deformations are quasi-static at time scales associated with combustion, and the resulting thermo-mechanical formulation is discretized on a Cartesian grid using a hypoelastic law. We use a weak form of Chorin-type projection method to deal with large difference in shear modulus of the constituent materials. Extending our previous two-dimensional work, grid convergence studies for a three-dimensional propellant configuration are presented for the stress, velocity, and reference map components. Finally, simulations are carried out for a random propellant pack that is coupled to a gas phase, and we present results for the pack undergoing combustion, with and without deformations.

simulations↗
DOE OSTI2017

IEA EBC annex 53: Total energy use in buildings—Analysis and evaluation methods

One of the most significant barriers to achieving deep building energy efficiency is a lack of knowledge about the factors determining energy use. In fact, there is often a significant discrepancy between designed and real energy use in buildings, which is poorly understood but are believed to have more to do with the role of human behavior than building design. Building energy use is mainly influenced by six factors: climate, building envelope, building services and energy systems, building operation and maintenance, occupants’ activities and behavior, and indoor environmental quality. In the past, much research focused on the first three factors. However, the next three human-related factors can have an influence as significant as the first three. Annex 53 employed an interdisciplinary approach, integrating building science, architectural engineering, computer modeling and simulation, and social and behavioral science to develop and apply methods to analyze and evaluate the real energy use in buildings considering the six influencing factors. Finally, outcomes from Annex 53 improved understanding and strengthen knowledge regarding the robust prediction of total energy use in buildings, enabling reliable quantitative assessment of energy-savings measures, policies, and techniques.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Angular-spatial hp -adaptivity for radiative transfer with discontinuous Galerkin spectral element methods

Radiative transfer is important for many science and engineering applications, and numerical simulations of radiative transfer can be challenging. For instance, the radiation field is seven-dimensional – three spatial, two angular, one wavelength, and one temporal – and often features steep gradients. Therefore, memory usage is a key issue. To reduce memory, some past work has investigated the use of adaptive mesh refinement (AMR), typically for either the spatial or angular coordinate, and typically for only h -adaptivity. Here, we propose the use of AMR for the spatial and angular coordinates together, and the use of h - and p -adaptivity together as hp -AMR for the potential for further memory savings. We implemented the proposed method for several test cases in two spatial and one angular dimension, with the discontinuous Galerkin spectral element method. These test cases featured highly anisotropic angular radiation, with or without steep spatial gradients. Our primary findings from these test cases were: (1) Angular hp -adaptivity can deliver the radiation solution with the same accuracy as, and with much less computational memory than, uniform angular h - or p -refinements, or angular h -adaptivity alone. This is most obvious when the incoming radiation is highly anisotropic, in which case the savings can be orders of magnitude. (2) Full spatial-angular hp -adaptivity is more efficient in solution representation, compared to solely spatial or solely angular -adaptivity. This is most evident when steep gradients are present in both the spatial and angular distribution. These results suggest that adaptive spatial- hp angular-refinement may perform well in large-scale seven-dimensional applications.

Adaptive refinement↗
DOE OSTI2026

Second-order wave excitation forces in WEC-Sim/MOST: Implementation, experimental validation, and code-to-code comparison

Accurate prediction of second-order hydrodynamic loads is essential for floating bodies, including floating offshore wind turbines, wave energy converters, and hybrid wind–wave platforms. These nonlinear effects, arising from both sum- and difference-frequency forcing, are critical for capturing key response characteristics but remain challenging to model efficiently. In this work, we extend the open-source Wave Energy Converter Simulator / MATLAB for Offshore Simulation Tool by implementing second-order wave excitation forces, supporting both the full Quadratic Transfer Function formulation and the Newman approximation. The full Quadratic Transfer Function method is used for all code-to-code comparisons and experimental validation, while the Newman approximation is provided as a computationally lighter alternative. To benchmark the new capability, we perform a code-to-code comparison with OpenFAST and OrcaFlex. We then validate the enhanced model using wave-tank measurements of a 1:96 scale DeepCwind semi-submersible, showing that second-order effects are required to reproduce platform motions. The implementation employs a computationally efficient pre-computation strategy for second-order wave excitation forces, reducing simulation cost while maintaining engineering accuracy. Overall, this work advances the tool as an open-source and versatile tool for modelling floating offshore renewable-energy systems requiring second-order hydrodynamic fidelity.

17 WIND ENERGY↗
DOE OSTI2020

Consistency-Enhanced Evolution for Variable Selection Can Identify Key Chemical Information from Spectroscopic Data

In the last few decades, spectroscopic techniques such as near-infrared (NIR) spectroscopy have gained wide applications in several industries, such as the pharmaceutical, agricultural, oil, and gas industries. As a result, various soft sensors have been developed to predict sample properties from spectroscopic readings. Because the spectroscopic readings at different wavelengths, especially at the adjacent wavelengths, are highly correlated, it has been shown that variable selection could significantly improve a soft sensor’s prediction performance while reducing the model complexity. To improve the prediction performance, most variable selection methods focus on identifying the variables (i.e., wavelengths or wavelength segments) that are strongly correlated with the dependent variable. Although many successful applications have been reported, these variable selection methods do have their limitations. Specifically, the selected wavelengths sometimes show little connection to the chemical bounds or functional groups presenting in the sample. In addition, the selected variables can be quite sensitive to the choice of the training samples. In this work, we address these limitations from a different perspective: if a variable selection algorithm can identify the truly relevant input variables, it should consistently identify the same subset of variables regardless of the choice of the training samples. Therefore, we propose a variable selection method that aims to improve the consistency of variable selection resulting from different training samples. Furthermore, the new algorithm is termed consistency-enhanced evolution for variable selection (CEEVS). To demonstrate the performance and robustness of CEEVS, we compare the proposed method with three representative variable selection methods using five published NIR data sets. These case studies clearly demonstrate that by improving the variable selection consistency, we can not only achieve improved prediction performance, but also identify key chemical information from spectroscopic data.

42 ENGINEERING↗
DOE OSTI2020

Large-Scale Molecular Dynamics Simulation of the Dehydration of a Suspension of Smectite Clay Nanoparticles

Fine-grained sediments and sedimentary rocks play important roles in a variety of modern energy technologies from petroleum geology to geological carbon sequestration and radioactive waste management. However, despite their utility and ubiquity, many of their properties remain poorly understood. In particular, the ability to predict the permeability and mechanics of these media remains a persistent fundamental challenge in the geosciences. In the present work, we show how large-scale classical molecular dynamics (MD) simulations can help interpret the properties of fine-grained sedimentary material. All-atom simulations containing 30 discrete clay particles are utilized to understand the evolution of a clay nanoparticle suspension during its progressive dehydration. Microstructural (pore size distribution, tortuosity, anisotropy), thermodynamic (enthalpy and free energy of hydration, anion exclusion), mechanical (total suction), and transport properties (diffusion coefficient tensors of water and sodium) are calculated and compared to the experiment. Overall, our results provide new insight into the coupled chemistry, mechanics, and transport properties of disordered nanoparticle assemblages and shed light upon the important role of water films in controlling these properties.

02 PETROLEUM↗
DOE OSTI2026

Realization of fermionic Laughlin state on a quantum processor

Strongly correlated topological phases of matter are central to modern condensed matter physics and quantum information technology but often challenging to probe and control in material systems. The experimental difficulty of accessing these phases has motivated the use of engineered quantum platforms for simulation and manipulation of exotic topological states. Among these, the Laughlin state stands as a cornerstone for topological matter, embodying fractionalization, anyonic excitations, and incompressibility. Although its bosonic analogs have been realized on programmable quantum simulators, a genuine fermionic Laughlin state has yet to be demonstrated on a quantum processor. Here, we realize the ν = 1/3 fermionic Laughlin state on IonQ’s trapped-ion quantum computer using an efficient and scalable Hamiltonian variational ansatz with 369 two-qubit gates on a 16-qubit circuit. Employing symmetry-verification error mitigation, we extract key observables that characterize the Laughlin state, including correlation hole, bulk-edge correspondence, and topological entanglement entropy, with strong agreement to exact diagonalization benchmarks. This work demonstrates an end-to-end workflow to simulate material-intrinsic topological orders and provides a starting point to explore its dynamics and excitations on digital quantum processors.

Shen, Lingnan [Univ. of Washington, Seattle, WA (U↗
DOE OSTI2014

Bright x-ray sources from laser irradiation of foams with high concentration of Ti

Low-density foams irradiated by a 20 kJ laser at the Omega laser facility (Laboratory for Laser Energetics, Rochester, NY, USA) are shown to convert more than 5% of the laser energy into 4.6 to 6.0 keV x rays. This record efficiency with foam targets is due to novel fabrication techniques based on atomic-layer-deposition of Ti atoms on an aerogel scaffold. A Ti concentration of 33 at. % was obtained in a foam with a total density of 5 mg/cm{sup 3}. The dynamics of the ionization front through these foams were investigated at the 1 kJ laser of the Gekko XII facility (Institute for Laser Engineering, Osaka, Japan). Hydrodynamic simulations can reproduce the average electron temperature but fail to predict accurately the heat front velocity in the foam. This discrepancy is shown to be unrelated to the possible water adsorbed in the foam but could be attributed to effects of the foam micro-structure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Parallel double-plate capacitive proximity sensor modelling based on effective theory

A semi-analytical model for a double-plate capacitive proximity sensor is presented according to the effective theory. Three physical models are established to derive the final equation of the sensor. Measured data are used to determine the coefficients. The final equation is verified by using measured data. The average relative error of the calculated and the measured sensor capacitance is less than 7.5%. The equation can be used to provide guidance to engineering design of the proximity sensors.

36 MATERIALS SCIENCE↗