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At least 1,765 records · Page 98

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Capacitance of Carbon Nanotube/Graphene Composite Electrodes with [BMIM + ][BF$_4^–$]/Acetonitrile: Fixed Voltage Molecular Dynamics Simulations

The capacitance of nanoporous carbon electrode materials is dictated by the physical interactions with electrolyte ions and molecules at the accessible interior electrode surface. While significant progress has been made in designing and synthesizing carbon materials with well-defined and relatively homogeneous nanoporosity, the majority of materials remain heterogeneous, and the resulting properties reflect an average over this distribution. In this regard, computer simulations can be a valuable tool to predict or validate structure/property relationships by systematically investigating well-defined, model electrode morphologies. In this work, we utilize fixed-voltage molecular dynamics simulations to predict structure/capacitance relationships for five different model morphologies of carbon nanotube/graphene (CNT/G) composite electrodes with 1-butyl-3-methylimidazolium tetrafluoroborate/acetonitrile electrolyte. The CNT/G electrode models are inspired by experimental “layer-by-layer” syntheses and strike a balance between realism and computational tractability. Comparison between different model electrode architectures elucidates important structure/property relationships. We find that CNT/graphene contact points serve as “hot spots” with significantly enhanced charge separation relative to the rest of the electrode. Furthermore, we demonstrate a specific nanoconfinement motif that provides substantial 3–4$\times$ enhancement of local capacitance, resulting in a ~40% increase of the total electrode differential capacitance. Because the accessible surface area of the model CNT/G electrodes is precisely determined, a comparison of per-area capacitance across systems is unambiguous. Our results thus complement a prior computational demonstration of capacitance enhancement in nanoconfinement while elucidating additional interaction motifs at CNT/G electrochemical interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Self contamination effects in the TAUVEX UV Telescope: Ground testing and computer simulation

The contamination effects due to outgassing from construction materials of the TAUVEX (Tel Aviv University UV Telescope) were evaluated using a combination of ground testing and computer simulations. Tests were performed from the material level of the system level including: (1) High sensitivity CVCM(10(exp -3 percent) measurements of critical materials. (2) Optical degradation measurements of samples specially contaminated by outgassing products at different contamination levels. (3) FTIR studies of chemical composition of outgassed products on above samples. (4) High resolution AFM studies of surface morphology of contaminated surfaces. The expected degradation of TAUVEX performance in mission was evaluated applying a computer simulation code using input parameters determined experimentally in the above tests. The results have served as guidelines for the proper selection of materials, cleanliness requirements, determination of the thermal conditions of the system and bakeout processes.

Lifshitz, Y.↗

DOE OSTI2014

Ultrafast dynamics of the dielectric functions of ZnO and BaTiO{sub 3} thin films after intense femtosecond laser excitation

The ultrafast carrier dynamics of epitaxial ZnO and BaTiO{sub 3} thin films after intense excitation at 3.10 eV and 4.66 eV photon energy has been studied by femtosecond absorption spectroscopy. Modelling the transient transmission changes on the basis of spectroscopic ellipsometry data and pertinent equilibrium model dielectric functions extended by additional terms for the effects at high carrier density (P-band luminescence and stimulated emission from electron-hole-plasma), a self-consistent parameterized description was obtained for both materials. Excited carrier lifetimes in the range of ≈2 to ≈60 ps and long-lived thermal effects after several hundred ps have been identified in both materials. These findings form a reliable basis to quantitatively describe future femtosecond studies on ZnO/BaTiO{sub 3} heterolayer systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Three-dimensional whispering gallery modes in InGaAs nanoneedle lasers on silicon

As-grown InGaAs nanoneedle lasers, synthesized at complementary metal–oxide–semiconductor compatible temperatures on polycrystalline and crystalline silicon substrates, were studied in photoluminescence experiments. Radiation patterns of three-dimensional whispering gallery modes were observed upon optically pumping the needles above the lasing threshold. Using the radiation patterns as well as finite-difference-time-domain simulations and polarization measurements, all modal numbers of the three-dimensional whispering gallery modes could be identified.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

An S-band high gain relativistic klystron amplifier with high phase stability

For the purpose of coherent high power microwave combining, an S-band high gain relativistic klystron amplifier with high phase stability is presented and studied. By the aid of 3D particle-in-cell code and circuit simulation software, the mechanism of parasitic oscillation in the device is investigated. And the RF lossy material is adopted in the simulation and experiment to suppress the oscillation. The experimental results show that with an input RF power of 10 kW, a microwave pulse with power of 1.8 GW is generated with a gain of 52.6 dB. And the relative phase difference fluctuation between output microwave and input RF signal is less than ±10° in 90 ns.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Crystal Structure and Preparation of Li7La3Zr2O12 (LLZO) Solid-State Electrolyte and Doping Impacts on the Conductivity: An Overview

As an essential part of solid-state lithium-ion batteries, solid electrolytes are receiving increasing interest. Among all solid electrolytes, garnet-type Li7La3Zr2O12 (LLZO) has proven to be one of the most promising electrolytes because of its high ionic conductivity at room temperature, low activation energy, good chemical and electrochemical stability, and wide potential window. Since the first report of LLZO, extensive research has been done in both experimental investigations and theoretical simulations aiming to improve its performance and make LLZO a feasible solid electrolyte. These include developing different methods for the synthesis of LLZO, using different crucibles and different sintering temperatures to stabilize the crystal structure, and adopting different methods of cation doping to achieve more stable LLZO with a higher ionic conductivity and lower activation energy. It also includes intensive efforts made to reveal the mechanism of Li ion movement and understand its determination of the ionic conductivity of the material through molecular dynamic simulations. Nonetheless, more insightful study is expected in order to obtain LLZO with a higher ionic conductivity at room temperature and further improve chemical and electrochemical stability, while optimal multiple doping is thought to be a feasible and promising route. This review summarizes recent progress in the investigations of crystal structure and preparation of LLZO, and the impacts of doping on the lithium ionic conductivity of LLZO.

Raju, Md Mozammal (ORCID:0000000319040523)↗

NASA NTRS1972

Thermal properties of granulated materials.

Review of the thermophysical properties of granular materials or silicates believed to simulate the lunar surface layer. Emphasis is placed on thermal conductivity data and the effects of material and environmental variables on the thermal conductivity. There are three basic mechanisms of heat transfer in particulate materials: conduction by the gas contained in the void spaces between the particles; conduction within the solid particles and across the interparticle contacts; and thermal radiation within the particles, across the void spaces between particle surfaces, and between void spaces themselves. Gas and solid conduction, thermal radiation, and the interaction between conduction and radiation are considered.

Wechsler, A. E.↗

NASA NTRS2008

The LHT (Lunar Highlands Type) Regolith Simulant Series

Three NU-LHT (NASA/USGS-Lunar Highlands Type) regolith simulants have been produced to date: NU-LHT-1M, -ID, and -2M. A fourth simulant is currently in production: NU-LHT-3C. The "M" (medium) designation indicates a simulant with a grain size of <1 mm, "D" (dust) a simulant with a grain size of <36 microns, and "C" (coarse) a simulant with a 10 cm maximum particle size. The composition of these simulants is based on a NASA average Apollo 16 regolith chemical composition, However, the mixing model used to create our simulants is based on cationic nonnative mineral proportions derived from the target chemical composition to approximate lunar modal mineralogy rather than chemical composition per se. Accordingly, the amount of plagioclase, pyroxenes, olivine, and trace minerals in the simulant crystalline fraction approximates that of the lunar regolith. We also added synthetic agglutinate in amounts approximate for low-medium regolith maturity. A pure glass fraction was also added to simulate other types of lunar glasses present in the regolith. In addition, the 3C simulant will include synthetic impact melt breccia clasts for the >1 cm particles. The bulk raw materials used to create these simulants include clinopyroxene-norite, anorthosite, hartzburgite and noritic mill waste from the Stillwater Mine, Nye, MT, and olivine from the Twin Sisters dunite, WA. Added trace minerals include beach sand ilmenite, chromite, synthetic p-tricaicium phosphate (whitiockite), gem grade fluor-apatite, and pyrite. The agglutinate, glasses, and synthetic breccia were designed and prepared at an industrial plasma melting facility in Boulder, CO, using Stillwater mill waste feedstock for the melt. These simulants do not include nanophase-feO. The M and C simulant grain size distribution (down to 0.4 microns) approximates that of Apollo 16 regolith and the regolith in general.

Stoeser, Douglas↗

DOE OSTI2021

Electron Linear Accelerator Additive Manufacturing

Superconducting electron linear accelerators open up new opportunities for advanced materials processing. High energy electrons penetrate deeper within materials, increase the processing depth and rate and enables production of far-from-equilibrium materials and selective processing within a material surface and subsurface. With support from the Office of Naval Research, NASA, and DoE, Mainstream Engineering commissioned a superconducting linear electron accelerator to investigate advanced materials processing and additive manufacturing. The goal of Mainstream's Electron Beam Enabled Advanced Manufacturing (EBEAM) center is to develop unique, far-from-equilibrium materials and alleviate significant technological deficiencies. We will present results of irradiating various metals and their unique material properties. Monte Carlo simulations electron beam and sample interaction were used to optimize the processing parameters and study far-from-equilibrium processing conditions. Applications include stainless steel additive manufacturing for small modular nuclear reactors and dissimilar metal bonding of corrosion-resistant cladding for next-generation molten salt reactors.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Geochemical Reactions Controlling Contaminant Transport in Groundwater at a Former Uranium Mill Site - 19576

The historical operation of a uranium mill near Tuba City, Arizona, contaminated the underlying groundwater. Initial characterization led to a compliance strategy using groundwater extraction and treatment, which operated from 2002 through 2014. Remediation progress was inhibited primarily by aquifer productivity. Geochemical testing was undertaken to better understand future potential for contaminant plume migration. Results indicated the presence of solid-phase uranium in the subsurface, which can continue to feed the groundwater plume, along with limited uranium sorption on uncontaminated material. Future transport modeling will incorporate the laboratory-quantified geochemical reactions and be used to evaluate site compliance strategies. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1997

Ultrasonic Nondestructive Characterization of Adhesive Bonds

Qualitative measurements of adhesion or binding forces can be accomplished, for example, by using the reflection coefficient of an ultrasound or by using thermal waves (Light and Kwun, 1989, Achenbach and Parikh, 1991, and Bostrom and wickham, 1991). However, a quantitative determination of binding forces is rather difficult. It has been observed that higher harmonics of the fundamental frequency are generated when an ultrasound passes through a nonlinear material. It seems that such non-linearity can be effectively used to characterize the bond strength. Several theories have been developed to model this nonlinear effect (Adler and Nagy, 1991; Achenbach and Parikh, 1991; Parikh and Achenbach, 1992; and Hirose and Kitahara, 1992; Anastasi and Roberts, 1992). Based on a microscopic description of the nonlinear interface binding force, a quantitative method was presented by Pangraz and Arnold (1994). Recently, Tang, Cheng and Achenbach (1997) made a comparison between the experimental and simulated results based on this theoretical model. A water immersion mode-converted shear wave through-transmission setup was used by Berndt and Green (1997) to analyze the nonlinear acoustic behavior of the adhesive bond. In this project, the nonlinear responses of an adhesive joint was investigated through transmission tests of ultrasonic wave and analyzed by the finite element simulations. The higher order harmonics were obtained in the tests. It is found that the amplitude of higher harmonics increases as the aging increases, especially the 3dorder harmonics. Results from the numerical simulation show that the material nonlinearity does indeed generate higher order harmonics. In particular, the elastic-perfect plastic behavior generates significant 3rd and 5th order harmonics.

Qu, Jianmin↗

DOE OSTI2026

Superdiffusion resilience in Heisenberg chains with two-dimensional interactions on a quantum processor

Superdiffusive spin transport in the one-dimensional (1D) Heisenberg model is a key theoretical discovery in nonequilibrium quantum many-body physics. Although extensively studied in 1D systems, the breakdown and sustenance of superdiffusion in two-dimensional (2D) lattices with integrability-breaking terms, as found in real materials, remains an open question. To address this, we develop a toy model that extends the 1D Heisenberg model with a representative set of 2D interaction types and tunable strengths. Our model exhibits varying degrees of superdiffusion breakdown depending on the interaction type, spanning ballistic to diffusive regimes. We establish and justify a hierarchy of 2D interactions based on their resilience against superdiffusion breakdown: Heisenberg >𝑋⁢𝑋 > Ising. This precise control over the superdiffusive behavior also enables rigorous benchmarking of quantum hardware, and our simulations on IBM's Heron devices confirm the hardware's ability to accurately capture these many-body nonequilibrium phenomena. Overall, our results are relevant not only to simulating superdiffusion in real materials, such as the 1D Heisenberg compound KCuF3, which contains modest nonintegrable 2D terms, but also to extending superdiffusive behavior to larger 2D qubit lattices and other 2D materials.

Alagarsamy Manikandan, Keerthi Kumaran [ORNL]↗

DOE OSTI2015

SU-E-J-145: Validation of An Analytical Model for in Vivo Range Verification Using GATE Monte Carlo Simulation in Proton Therapy

Purpose: Predicted PET images on the basis of analytical filtering approach for proton range verification has been successful developed and validated using FLUKA Monte Carlo (MC) codes and phantom measurements. The purpose of the study is to validate the effectiveness of analytical filtering model for proton range verification on GATE/GEANT4 Monte Carlo simulation codes. Methods: In this study, we performed two experiments for validation of predicted β+-isotope by the analytical model with GATE/GEANT4 simulations. The first experiments to evaluate the accuracy of predicting β+-yields as a function of irradiated proton energies. In second experiment, we simulate homogeneous phantoms of different materials irradiated by a mono-energetic pencil-like proton beam. The results of filtered β+-yields distributions by the analytical model is compared with those of MC simulated β+-yields in proximal and distal fall-off ranges. Results: The results investigate the distribution between filtered β+-yields and MC simulated β+-yields distribution in different conditions. First, we found that the analytical filtering can be applied over the whole range of the therapeutic energies. Second, the range difference between filtered β+-yields and MC simulated β+-yields at the distal fall-off region are within 1.5mm for all materials used. The findings validated the usefulness of analytical filtering model on range verification of proton therapy on GATE Monte Carlo simulations. In addition, there is a larger discrepancy between filtered prediction and MC simulated β+-yields using GATE code, especially in proximal region. This discrepancy might Result from the absence of wellestablished theoretical models for predicting the nuclear interactions. Conclusion: Despite the fact that large discrepancies of the distributions between MC-simulated and predicted β+-yields were observed, the study prove the effectiveness of analytical filtering model for proton range verification using GATE Monte Carlo simulation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Improved treatment of multi-material cells in thermal radiation transport codes

High-energy-density physics simulations with non-conformal meshes of materials require a multi-material (MM) closure that affects the thermal radiation transport (TRT). We propose a set of novel closures that work for an arbitrary number of materials, both grey and multigroup energy discretizations, and any angular discretization (such as Sn, IMC, or diffusion). For each spatial cell, our closures let each species (ion and electron) of each material have its own temperature, density, and internal energy, but use a single radiation distribution that interacts with all materials within the cell. Our closures maintain energy conservation, do not incur increased computational cost in the TRT solve itself, are compatible with single-material TRT solvers, and do not make any temperature-equilibrium assumptions. Here we test our closures on a wide range of increasingly realistic problems and find them to be robust.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets

A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments are becoming increasingly sophisticated, there has been little work on exploiting the textured nature of polycrystalline targets to gain information on sample response. Here, we describe how to generate simulated x-ray diffraction patterns from materials with an arbitrary texture function subject to a general deformation gradient. We will present simulations of Debye-Scherrer x-ray diffraction from highly textured polycrystalline targets that have been subjected to uniaxial compression, as may occur under planar shock conditions. In particular, we study samples with a fibre texture, and find that the azimuthal dependence of the diffraction patterns contains information that, in principle, affords discrimination between a number of similar shock-deformation mechanisms. For certain cases, we compare our method with results obtained by taking the Fourier transform of the atomic positions calculated by classical molecular dynamics simulations. Illustrative results are presented for the shock-induced α–ϵ phase transition in iron, the α–ω transition in titanium and deformation due to twinning in tantalum that is initially preferentially textured along [001] and [011]. The simulations are relevant to experiments that can now be performed using 4th generation light sources, where single-shot x-ray diffraction patterns from crystals compressed via laser-ablation can be obtained on timescales shorter than a phonon period.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

2nd Sandia Fracture Challenge Summit: Sandia California's Modeling Approach

Team Sandia California (Team H) used the Sandia code SIERRA Solid Mechanics: Implicit (SIERRA SM) to model the SFC2 challenge problem. SIERRA SM is a Lagrangian, three-dimensional, implicit code for the analysis of solids and structures. It contains a versatile library of continuum and structural elements, and an extensive library of material models. For all SFC2 related simulations, our team used Q1P0, 8 node hexahedral elements with element side lengths on the order 0.175 mm in failure regions. To model crack initiation and failure, element death removed elements from the simulation according to a continuum damage model. SIERRA SM’s implicit dynamics, implemented with an HHT time integration scheme for numerical damping [1], was used to model the unstable failure modes of the models. We chose SIERRA SM’s isotropic Elasto Viscoplastic material model for our simulations because it contains most of the physics required to accurately model the SFC2 challenge problem such as the flexibility to include temperature and rate dependence for a material.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Analysis of Mars 2020 Entry with Coupled Material Response and CFD

When computing the response of an ablating thermal protection system during entry, the aerothermal environment and material response are traditionally computed independently, with the introduction of a blowing correction term in the material response model to account for the outgassing of char and pyrolysis gases. This study presents an approach, where the pyrolysis blowing gases, calculated within the PATO material response code [1], are integrated into the DPLR hypersonic CFD code [2] via a blowing boundary condition. This methodology employs an iterative process, whereby the blown pyrolysis gas products from PATO are incorporated into DPLR, refining surface heating predictions. The NEQAIR code is used to compute radiative heating [3]. The method is applied in computing 3D material response of the Mars 2020 entry. When compared with uncoupled material response, the coupled simulations show a lower surface heat flux initially and a higher heat flux at peak heating as shown in Fig. 1. This is in agreement with previous work using a sphere case with environments from MSL [4].

Heat Transfer↗

NASA NTRSDate not supplied

Analysis of Mars 2020 Entry with Coupled Material Response and CFD

When computing the response of an ablating thermal protection system during entry, the aerothermal environment and material response are traditionally computed independently, with the introduction of a blowing correction term in the material response model to account for the outgassing of char and pyrolysis gases. This study presents an approach, where the pyrolysis blowing gases, calculated within the PATO material response code, are integrated into the DPLR hypersonic CFD code via a blowing boundary condition. This methodology employs an iterative process, whereby the blown pyrolysis gas products from PATO are incorporated into DPLR, refining surface heating predictions. The NEQAIR code is used to compute radiative heating. The method is applied in computing 3D material response of the Mars 2020 entry. When compared with uncoupled material response, the coupled simulations show a lower surface heat flux initially and a higher heat flux at peak heating as shown in Fig. 1. This is in agreement with previous work using a sphere case with environments from MSL.

Heat Transfer↗