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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advancing material modeling in hydrocodes using a concurrent finite-element and molecular dynamics multiscale framework

We present a multiscale simulation framework that couples the finite-element method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions.

Computer science↗
DOE OSTI2023

Direct LiF imaging diagnostics on refractive X-ray focusing at the EuXFEL High Energy Density instrument

The application of fluorescent crystal media in wide-range X-ray detectors provides an opportunity to directly image the spatial distribution of ultra intense X-ray beams including investigation of the focal spot of free-electron lasers. Here the capabilities of the micro- and nano-focusing X-ray refractive optics available at the High Energy Density instrument of the European XFEL are reported, as measured in situ by means of a LiF fluorescent detector placed into and around the beam caustic. The intensity distribution of the beam focused down to several hundred nanometers was imaged at 9 keV photon energy. A deviation from the parabolic surface in a stack of nanofocusing Be compound refractive lenses (CRLs) was found to affect the resulting intensity distribution within the beam. Comparison of experimental patterns in the far field with patterns calculated for different CRL lens imperfections allowed the overall inhomogeneity in the CRL stack to be estimated. The precise determination of the focal spot size and shape on a sub-micrometer level is essential for a number of high energy density studies requiring either a pin-size backlighting spot or extreme intensities for X-ray heating.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Validation and Parametric Investigations of an Internal Permanent Magnet Motor Using a Lumped Parameter Thermal Model

One of the key challenges for the electric vehicle industry is to develop high-power-density electric motors. Achieving higher power density requires efficient heat removal from inside the motor. In order to improve thermal management, a multiphysics modeling framework that is able to accurately predict the behavior of the motor, while being computationally efficient, is essential. This paper first presents a detailed validation of a lumped parameter thermal network (LPTN) model of an Internal Permanent Magnet synchronous motor within the commercially available MOTOR-CAD modeling environment. The validation is based on temperature comparison with experimental data and with more detailed finite element analysis (FEA). All critical input parameters of the LPTN are considered in detail for each layer of the stator, especially the contact resistances between the impregnation, liner, laminations, and housing. Finally, a sensitivity analysis for each of the critical input parameters is provided. A maximum difference of 4% - for the highest temperature in the slot-winding and the end-winding - was found between the LPTN and the experimental data. Comparing the results from the LPTN and the FEA model, the maximum difference was 2% for the highest temperature in the slot-winding and end-winding. As for the LPTN sensitivity analysis, the thermal parameter with the highest sensitivity was found to be the liner-to-lamination contact resistance.

42 ENGINEERING↗
DOE OSTI2023

On-Line Prediction of Resistant Force During Soil–Tool Interaction

For off-road vehicles such as excavators and wheel loaders, a large portion of energy is consumed to overcome the soil resistant force in the digging process. For optimal control of the digging tool, a high-fidelity model of the soil–tool interaction force is important to reduce energy consumption. Here, in this paper, an on-line soil resistant force prediction method is proposed. In this method, a hybrid model, which combines a physical model and a data-driven model, is used for the force prediction. In addition, the parameters of the hybrid model can be updated on-line based on real-time data. Comparisons with experimental data demonstrate that the proposed prediction method has an average error of around 12.7%.

42 ENGINEERING↗
DOE OSTI2020

Validation and Parametric Investigations Using a Lumped Thermal Parameter Model of an Internal Permanent Magnet Motor

One of the key challenges for the electric vehicle industry is to develop high-power-density electric motors. Achieving higher power density requires efficient heat removal from inside the motor. In order to improve thermal management, a multi-physics modeling framework that is able to accurately predict the behavior of the motor, while being computationally efficient, is essential. This paper first presents a detailed validation of a Lumped Parameter Thermal Network (LPTN) model of an Internal Permanent Magnet (IPM) synchronous motor within the commercially available Motor-CAD® modeling environment. The IPM motor’s stator is studied at steady state, and winding losses are generated by a constant DC current. The validation is based on temperature comparison with experimental data and with more detailed Finite Element Analysis (FEA). All critical input parameters of the LPTN are considered in detail for each layer of the stator, especially the contact resistances between the impregnation, liner, laminations and housing. Finally, a sensitivity analysis for each of the critical input parameters is provided. A maximum difference of 4% — for the highest temperature in the slot windings and the end windings — was found between the LPTN and the experimental data. Comparing the results from the LPTN and the FEA model, the maximum difference was 2% for the highest temperature in the slot windings and end windings. As for the LTPN sensitivity analysis, the thermal parameter with the highest sensitivity was found to be the liner-to-lamination contact resistance. The latter is often ignored in the literature, whereas its impact on temperature rise was found to be more significant than any other contact resistance within the stator.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Comparison of theory with the experimental characterization of the spatial frequency response of interferometers using a binary pseudo-random array sample

Experimental evaluations of the surface height response of an interference microscope using a binary pseudo-random array test sample are compared with a theory based on a Fourier optics model. Measurements of key instrument characteristics, including the illumination, imaging, and obscuring apertures of three different Mirau objectives, support the theoretical calculations. Agreement between experimental and theoretical modeling confirms the predictability of the spatial frequency response for the purpose of specification and optimization of instrument configuration for specific metrology tasks. The results also provide confidence in methods of compensating for the decrease in instrument response with spatial frequency.

Calibration↗
DOE OSTI2021

In-medium $\Delta (1232)$ potential, pion production in heavy-ion collisions and the symmetry energy

Using the dcQMD transport model, the isoscalar and isovector in-medium potentials of the Δ (1232) baryon are studied and information regarding their effective strength is obtained from a comparison to experimental pion production data in heavy-ion collisions below 800 MeV/nucleon impact energy. The best description is achieved for an isoscalar potential moderately more attractive than the nucleon optical potential and a rather small isoscalar relative effective mass $m$$^{*}_{Δ}$ ≈ 0.45. For the isovector component only a constraint between the potential’s strength at saturation and the isovector effective mass difference can be extracted, which depends on quantities such as the slope of the symmetry energy and the neutron-proton effective mass difference. These results are incompatible with the usual assumption, in transport models, that the Δ (1232) and nucleon potentials are equal. The density dependence of symmetry energy can be studied using the high transverse momentum tail of pion multiplicity ratio spectra. Results are however correlated with the value of neutron-proton effective mass difference. Furthermore, this region of spectra is shown to be affected by uncertain model ingredients such as the pion potential or in-medium correction to inelastic scattering cross-sections at levels smaller than 10%. Extraction of precise constraints for the density dependence of symmetry energy above saturation will require experimental data for pion production in heavy-ion collisions below 800 MeV/nucleon impact energy and experimental values for the high transverse momentum tail of pion multiplicity ratio spectra accurate to better than 5%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Flavour-dependent chemical freeze-out of light nuclei in relativistic heavy-ion collisions

We study the production of light nuclei in Au+Au collisions at $\sqrt{s_{NN}}$ = 7.7–200 GeV and Pb+Pb collisions at $\sqrt{s_{NN}}$ = 2.76 and 5.02 TeV within a flavour-dependent chemical freeze-out scenario, assuming different flavoured hadrons undergo separate chemical freeze-out. Using the Thermal-FIST package, thermal parameters extracted from fits to various sets of hadron yields, including and excluding light nuclei, are used to calculate the ratios of the yields of light nuclei, namely, d/p, $\overline{d}$/$\overline{p}$, t/p, t/d, 4 He/ 3 He, and 3 H Λ / 3 He. A comparison with experimental data from the STAR and ALICE collaborations shows that a sequential freeze-out scenario provides a better description of light nuclei yield ratios than the traditional single freeze-out approach. These results suggest the flavour-dependent chemical freeze-out for final state light nuclei production persists in heavy-ion collisions at both RHIC and LHC energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

CO2 Handling & Electrolyzer Efficiency Scaling Evaluator

CHEESE is an interactive dashboard tool for estimating the performance and material requirements of carbon dioxide electrolysis systems. It helps users evaluate how electrode area, current density, product selectivity, gas flow, cell voltage, and the number of cells in a stack affect system operation. The dashboard provides simple and advanced modes so it can be used for both quick estimates and more detailed engineering analysis. Users can estimate product output, carbon dioxide use, electrical power, electrode area, gas and liquid flow rates, energy efficiency, material cost per test, and the effect of scaling from a single cell to a multi cell stack. It also includes tools for examining carbon balance, equipment durability, component replacement, and changes in performance over time. This is intended to help both academia and industry researchers who are either getting into CO2 electrolysis on lab-scale or are trying to establish a larger footprint. CHEESE presents results through tables, charts, and simplified cell and stack diagrams. It is intended to support research planning, experimental design, comparison of operating conditions, and early stage scale up studies.

Prajapati, Aditya [Lawrence Livermore National Lab↗
DOE OSTI2020

Computationally efficient evaluation of optimum homogeneous charge compression ignition operating range with accelerated multizone engine cycle simulation

The very intensive calculations necessary to define a performance map requiring evaluation of over a hundred individual operating points can be efficiently conducted with accelerated multizone for engine cycle simulation, leading to a definition of regions of acceptable and optimum homogeneous charge compression ignition operation. Accelerated multizone for engine cycle simulation has the virtue of enabling accurate evaluation of many operating conditions based on thermal stratification data from a single fluid mechanics run at motored conditions. This is possible because thermal stratification is more sensitive to engine geometry than to operating conditions. In this article, accuracy of accelerated multizone for engine cycle simulation is demonstrated by comparison with experimental data for iso-octane homogeneous charge compression ignition operation over a broad range of lean equivalence ratios (0.14–0.28). The validated accelerated multizone for engine cycle simulation model is then applied to generating a performance map for an engine controlled by appropriately adjusting equivalence ratio and internal exhaust gas recirculation. Regions of acceptable and optimum combustion are identified. It is finally demonstrated that while indicated mean effective pressure remains low for optimum homogeneous charge compression ignition operation (1–4 bar), this is sufficient for a large fraction of typical driving in light-duty vehicles. Much driving including idle can therefore be done in homogeneous charge compression ignition mode at high efficiency and low (essentially zero) NOx and particulate matter emissions.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Surface orientation ambiguity for single molecules at dielectric interfaces

Fluorescent molecules emit light in a dipole radiation pattern that can be used to infer their orientation through defocused fluorescence microscopy. Proper measurement of the orientation requires mathematical modeling of the radiation pattern expected for a dipole in the geometry of interest and subsequent comparison against experimental data. We point out an ambiguity in common calculations of these patterns that appears to compromise orientation measurements for molecules that are especially near dielectric surfaces. This results in a rotation of the measured emission dipole toward the surface for near-interface molecules, which can be mistaken for a preferentially horizontal orientation among the emitters. The proper treatment for on-surface emitters requires consideration of finite-sized current elements between two dielectric media, and we show that the theoretical ambiguity can be lifted via finite-element modeling. A prescription is provided for correcting measured orientations at arbitrary interfaces.

Dey, E. [University of Texas, Arlington, TX (Unite↗
DOE OSTI2025

Wafer-scale waveguide sidewall roughness scattering loss characterization by image processing

Photonic integrated circuits (PICs) are vital for developing affordable, high-performance optoelectronic devices that can be manufactured at an industrial scale, driving innovation and efficiency in various applications. Optical loss of modes in thin film waveguides and devices is a critical measure of their performance. Thin film growth, lithography, masking, and etching processes are imperfect processes that introduce significant sidewall and top-surface roughness and cause dominating optical losses in waveguides and photonic structures. This roughness, as perturbations couple light from guided to far-field radiation modes, leads to scattering losses that can be estimated from theoretical models. Typically, with UV-based lithography, sidewall roughness is significantly larger than wafer-top surface roughness. Atomic force microscopy (AFM) imaging measurement gives a 3D and high-resolution roughness profile, but the measurement is inconvenient, costly, and unscalable for large-scale PICs and at wafer-scale. Here, we evaluate the sidewall roughness profile based on 2D high-resolution scanning electron microscope (SEM) imaging. We characterized the loss on two homemade nitride and oxide films on 3-inch silicon wafers with 12 waveguide devices on each and correlated the scattering loss estimated from a 2D image-based sidewall profile and theoretical Payne model. The lowest loss of guided fundamental transverse electric (TE 0 ) mode is found at 0.075 dB/cm at 633 nm across 24 devices, a record at visible wavelength. Our work shows 100% success (edge continuity span exceeding 95% of image width/height) in edge detection in image processing of all images to estimate autocorrelation function and optical mode loss. These demonstrations offer valuable insights into waveguide sidewall roughness and a comparison of experimental and 2D SEM image processing based loss estimations with applications in loss characterization at wafer-scale PICs.

Khurana, Mohit (ORCID:0000000207898672)↗
DOE OSTI2020

Atomistic Studies of Individual Impurities and Impurity Complexes in III-V Semiconductors. Final report

The central hypothesis of our investigation is that reduced symmetries significantly influence the properties of individual impurities and impurity complexes in semiconductors. To disentangle the properties of the local environments of these impurities and impurity complexes from the behavior of an ensemble of impurities, at U. Iowa we performed theoretical calculations of specific local environments and developed the theoretical technology to calculate spin and charge transport through those local environments, in which the contact is a localized probe (scanning tunneling microscopy tip). These calculations were designed to be brought into comparison with experimental measurements made by Prof. Gupta’s group at Ohio State University. The principal environment that we focused on is the (110) surface of GaAs and other III-V semiconductors, because pristine surfaces can be revealed through a natural cleavage plane. We studied how the p-d hybridization of transition-metal dopants is influenced by the energetic location and the local environment’s symmetry-breaking of the d levels, and how the 4f-shell states of rare earth impurities couple to the surroundings. We calculated long-distance properties using tight-binding (linear combination of atomic orbitals, LCAO) Green’s function methods. The spin character of the dopants is often coherent on the time-scale of electronic transport through the region, and so correlations of the spin character of a dopant with that of a spinpolarized STM tip, or another dopant in the vicinity, can influence the measured conductivity from STM. We constructed a robust theory for these effects that can be used to describe quantitatively the measurements made by spin-polarized STM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Raytracing Project: Graybody Approximation [Slides]

Graybody approximation is first step to infrared raytracing code. Graybody approximation can capture temperature, but obviously cannot be used for gas species characterization. Graybody approximation will be used for comparisons to experimental data that is integrated across wavenumber.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

High Fidelity Interface Modeling to Enable Enhanced Electromagnetics ModSim Capabilities

Years of work by 1350 and others has shown that the phenomenology behind EM penetration of joints and seams is a major driver in the shielding effectiveness of ND systems. Via analysis of a canonical cylindrical geometry and comparison against experimental data, we will provide evidence supporting the theory that proper treatment of contact phenomenology including joint deformation, asperity-induced contact impedance, and appropriate treatment of machining tolerance values is required to match electromagnetics modeling and simulation results to experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Transient Deformation in Additively Manufactured 316L Stainless Steel Lattices Characterized with in-situ X-ray Phase Contrast Imaging: The Complete Dataset for Three Geometrical Lattices

Metallic lattice structures are being considered for shock mitigation applications due to their superior mechanical properties, energy absorption capability and lightweight characteristics inherent of the additive manufacturing process. In this study, shock compression experiments coupled to x-ray phase contrast imaging (PCI) were conducted on 316L stainless steel lattices. Meso-scale simulations incorporating the as-built lattice structure characterized by computed tomography were used to simulate PCI radiographs in CTH for direct comparison to experimental data. The methodology presented here offers robust validation for constitutive properties to further our understanding of lattice compaction at application-relevant strain rates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

EMPIRE Simulations of the July 2020 photoelectron driven cavity B-Dot experiments at the National Ignition Facility

Simulations of several of the end-irradiated cylindrical photoelectron driven cavity experiments (also known as B-Dot cavities) that were fielded during the July 1 through 2, 2020 shot series at the National Ignition Facility are presented in this report with comparisons to experimental measurements. All cavity B-Dots fielded on the second, third, fourth, fifth and seventh shots were simulated using coupled Integrated Tiger Series (ITS) Monte Carlo transport codes and the Electromagnetic Plasmas in Realistic Environments (EMPIRE) electromagnetic particle-in-cell code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

SIESTA a Fatigue Solution: User's and Theory Manual

This report documents the fatigue code SIESTA that has been used for recently here at Sandia National Laboratories. It is written in two parts: the first as a user manual and the second as a theory manual. Currently employed in SIESTA are stress-life cycle approaches. Clients have requested the use of standards in particular analyses; therefore, the American Society of Mechanical Engineers, Boiler Pressure Vessel Code fatigue standards have been implemented. These include an elastic, an elastic-plastic, and a weld fatigue method. All three methods use a Max-Min cycle counting method that is appropriate for non-proportional loading. A Signed von Mises method that used a Rainflow Cycle Counting Method is also implemented. The Signed von Mises with the Rainflow Cycle Counting Method is appropriate for proportional loading. Several verification examples are noted and include comparisons to experimental data.

42 ENGINEERING↗