Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CAPTURE EFFECT”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6

Abstract A member of the RMn 6 Sn 6 rare-earth family materials, TbMn 6 Sn 6 , recently showed experimental signatures of the realization of a quantum-limit Chern magnet. In this work, we use quantum Monte Carlo (QMC) and density functional theory with Hubbard U (DFT + U ) calculations to examine the electronic structure of TbMn 6 Sn 6 . To do so, we optimize accurate, correlation-consistent pseudopotentials for Tb and Sn using coupled-cluster and configuration–interaction (CI) methods. We find that DFT + U and single-reference QMC calculations suffer from the same overestimation of the magnetic moments as meta-GGA and hybrid density functional approximations. Our findings point to the need for improved orbitals/wavefunctions for this class of materials, such as natural orbitals from CI, or for the inclusion of multi-reference effects that capture the static correlations for an accurate prediction of magnetic properties. DFT + U with Mn magnetic moments adjusted to the experiment predict the Dirac crossing in bulk to be close to the Fermi level, within ~120 meV, in agreement with the experiments. Our non-stoichiometric slab calculations show that the Dirac crossing approaches even closer to the Fermi level, suggesting the possible realization of Chern magnetism in this limit.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Visualization and modeling of inhibition of IL-1β and TNF-α mRNA transcription at the single-cell level

Abstract IL-1β and TNF-α are canonical immune response mediators that play key regulatory roles in a wide range of inflammatory responses to both chronic and acute conditions. Here we employ an automated microscopy platform for the analysis of messenger RNA (mRNA) expression of IL-1β and TNF-α at the single-cell level. The amount of IL-1β and TNF-α mRNA expressed in a human monocytic leukemia cell line (THP-1) is visualized and counted using single-molecule fluorescent in-situ hybridization (smFISH) following exposure of the cells to lipopolysaccharide (LPS), an outer-membrane component of Gram-negative bacteria. We show that the small molecule inhibitors MG132 (a 26S proteasome inhibitor used to block NF-κB signaling) and U0126 (a MAPK Kinase inhibitor used to block CCAAT-enhancer-binding proteins C/EBP) successfully block IL-1β and TNF-α mRNA expression. Based upon this single-cell mRNA expression data, we screened 36 different mathematical models of gene expression, and found two similar models that capture the effects by which the drugs U0126 and MG132 affect the rates at which the genes transition into highly activated states. When their parameters were informed by the action of each drug independently, both models were able to predict the effects of the combined drug treatment. From our data and models, we postulate that IL-1β is activated by both NF-κB and C/EBP, while TNF-α is predominantly activated by NF-κB. Our combined single-cell experimental and modeling efforts show the interconnection between these two genes and demonstrates how the single-cell responses, including the distribution shapes, mean expression, and kinetics of gene expression, change with inhibition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Relaxation of stationary states on a quantum computer yields a unique spectroscopic fingerprint of the computer’s noise

Abstract Quantum computing has the potential to revolutionize computing, but its significant sensitivity to noise requires sophisticated error correction and mitigation. Traditionally, noise on the quantum device is characterized directly through qubit and gate measurements, but this approach has drawbacks in that it does not adequately capture the effect of noise on realistic multi-qubit applications. In this paper, we simulate the relaxation of stationary quantum states on a quantum computer to obtain a unique spectroscopic fingerprint of the computer’s noise. In contrast to traditional approaches, we obtain the frequency profile of the noise as it is experienced by the simulated stationary quantum states. Data from multiple superconducting-qubit IBM processors show that noise generates a bath within the simulation that exhibits both colored noise and non-Markovian behavior. Our results provide a direction for noise mitigation but also suggest how to use noise for quantum simulations of open systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A metagenomic survey of forest soil microbial communities more than a decade after timber harvesting

The scarcity of long-term data on soil microbial communities in the decades following timber harvesting limits current understanding of the ecological problems associated with maintaining the productivity of managed forests. The high complexity of soil communities and the heterogeneity of forest and soil necessitates a comprehensive approach to understand the role of microbial processes in managed forest ecosystems. Here, we describe a curated collection of well replicated, multi-faceted data from eighteen reforested sites in six different North American ecozones within the Long-term Soil Productivity (LTSP) Study, without detailed analysis of results or discussion. The experiments were designed to contrast microbial community composition and function among forest soils from harvested treatment plots with varying intensities of organic matter removal. The collection includes 724 bacterial (16S) and 658 fungal (ITS2) amplicon libraries, 133 shotgun metagenomic libraries as well as stable isotope probing amplicon libraries capturing the effects of harvesting on hemicellulolytic and cellulolytic populations. This collection serves as a foundation for the LTSP Study and other studies of the ecology of forest soil and forest disturbance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Optical power of semiconductor lasers with a low-dimensional active region

A comprehensive analytical model for the operating characteristics of semiconductor lasers with a low-dimensional active region is developed. Particular emphasis is given to the effect of capture delay of both electrons and holes from a bulk optical confinement region into a quantum-confined active region and an extended set of rate equations is used. We derive a closed-form expression for the internal quantum efficiency as an explicit function of the injection current and parameters of a laser structure. Due to either electron or hole capture delay, the internal efficiency decreases with increasing injection current above the lasing threshold thus causing sublinearity of the light-current characteristic of a laser.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Efficient modeling of photonic crystals with local Hermite polynomials

Developing compact algorithms for accurate electrodynamic calculations with minimal computational cost is an active area of research given the increasing complexity in the design of electromagnetic composite structures such as photonic crystals, metamaterials, optical interconnects, and on-chip routing. We show that electric and magnetic (EM) fields can be calculated using scalar Hermite interpolation polynomials as the numerical basis functions without having to invoke edge-based vector finite elements to suppress spurious solutions or to satisfy boundary conditions. This approach offers several fundamental advantages as evidenced through band structure solutions for periodic systems and through waveguide analysis. Compared with reciprocal space (plane wave expansion) methods for periodic systems, advantages are shown in computational costs, the ability to capture spatial complexity in the dielectric distributions, the demonstration of numerical convergence with scaling, and variational eigenfunctions free of numerical artifacts that arise from mixed-order real space basis sets or the inherent aberrations from transforming reciprocal space solutions of finite expansions. The photonic band structure of a simple crystal is used as a benchmark comparison and the ability to capture the effects of spatially complex dielectric distributions is treated using a complex pattern with highly irregular features that would stress spatial transform limits. This general method is applicable to a broad class of physical systems, e.g., to semiconducting lasers which require simultaneous modeling of transitions in quantum wells or dots together with EM cavity calculations, to modeling plasmonic structures in the presence of EM field emissions, and to on-chip propagation within monolithic integrated circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories

We report a surface hopping approach for modeling the full time- and frequency-resolved differential absorbance spectra (beyond the inhomogenous limit) obtained in ultrafast pump-probe experiments. In our approach, we combine dynamical information obtained from ensembles of classical trajectories propagated on the ground and on the excited potential energy surfaces to directly calculate optical response functions and hence spectral lineshapes. We demonstrate that our method is exact for the model problem of two shifted harmonic potentials with identical harmonic frequencies in the absence of electronic relaxation. We then consider a model three state system with electronic relaxation and show that our method is able to capture the effects of nonadiabatic excited state dynamics on the time-dependent differential absorbance spectra. Furthermore, by comparing our spectra against those spectra calculated with either an (1) inhomogenous expression, (2) ground-state Kubo theory, or (3) excited-state Kubo theory, we show that including dynamical information from both the ground and excited potential energy surfaces significantly improves the reliability of the semiclassical approximations. As such, our surface hopping method should find immediate use in modeling the time-dependent differential abosrbance spectra of ultrafast pump-probe experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Steady-state heat transport: Ballistic-to-diffusive with Fourier's law

It is generally understood that Fourier's law does not describe ballistic phonon transport, which is important when the length of a material is similar to the phonon mean-free-path. Using an approach adapted from electron transport, we demonstrate that Fourier's law and the heat equation do capture ballistic effects, including temperature jumps at ideal contacts, and are thus applicable on all length scales. Local thermal equilibrium is not assumed, because allowing the phonon distribution to be out-of-equilibrium is important for ballistic and quasi-ballistic transport. The key to including the non-equilibrium nature of the phonon population is to apply the proper boundary conditions to the heat equation. Simple analytical solutions are derived, showing that (i) the magnitude of the temperature jumps is simply related to the material properties and (ii) the observation of reduced apparent thermal conductivity physically stems from a reduction in the temperature gradient and not from a reduction in actual thermal conductivity. We demonstrate how our approach, equivalent to Fourier's law, easily reproduces results of the Boltzmann transport equation, in all transport regimes, even when using a full phonon dispersion and mean-free-path distribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Analysis of an anti-reflecting nanowire transparent electrode for solar cells

Transparent electrodes are an important component in many optoelectronic devices, especially solar cells. In this study, we investigate a nanowire transparent electrode that also functions as an anti-reflection coating for silicon solar cells, taking into account the practical constraints that the electrode is typically encapsulated and needs to be in electric contact with the semiconductor. Numerical simulations show that the electrode can provide near-perfect broadband anti-reflection over much of the frequency range above the silicon band gap for both polarizations while keeping the sheet resistance sufficiently low. To provide insights into the physics mechanism of this broadband anti-reflection, we introduce a generalized Fabry–Perot model, which captures the effects of the higher order diffraction channels as well as the modification of the reflection coefficient of the interface introduced by the nanowires. This model is validated using frequency-domain electromagnetic simulations. Finally, our work here provides design guidelines for nanowire transparent electrode in a device configuration that is relevant for solar cell applications.

14 SOLAR ENERGY↗
DOE OSTI2020

Hydrodynamic simulations of shock-driven chemistry in polyimide

Here, the development for equations of state both for polyimide and its reaction products is presented along with hydrodynamic simulations linking the two EOS through an Arrhenius rate law. The equations of state compare favorably to available data, and the hydrodynamic simulations are able to qualitatively reproduce many of the features seen in both legacy shock data and more modern embedded gauge data. However, quantitative agreement is not achieved, suggesting that new rate laws are needed to fully capture the effect of the reaction over a wide range of conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A kinetic model of friction in strongly coupled strongly magnetized plasmas

Plasmas that are strongly magnetized in the sense that the gyrofrequency exceeds the plasma frequency exhibit novel transport properties that are not well understood. As a representative example, we compute the friction force acting on a massive test charge moving through a strongly coupled and strongly magnetized one-component plasma using a generalized Boltzmann kinetic theory. Recent works studying the weakly coupled regime have shown that strong magnetization leads to a transverse component of the friction force that is perpendicular to both the Lorentz force and velocity of the test charge, in addition to the stopping power component aligned antiparallel to the velocity. Recent molecular dynamics simulations have also shown that strong Coulomb coupling in addition to strong magnetization gives rise to a third component of the friction force in the direction of the Lorentz force. Here, we show that the generalized Boltzmann kinetic theory captures these effects and generally agrees well with the molecular dynamics simulations over a broad range of Coulomb coupling and magnetization strength regimes. The theory is also used to show that the “gyro” component of the friction in the direction of the Lorentz force arises due to asymmetries associated with gyromotion during short-range collisions. Computing the average motion of the test charge through the background plasma, the transverse force is found to strongly influence the trajectory by changing the gyroradius and the gyrofriction force is found to slightly change the gyrofrequency of the test charge resulting in a phase shift.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Viewing convection as a solar farm phenomenon broadens modern power predictions for solar photovoltaics

We report heat mitigation for large-scale solar photovoltaic (PV) arrays is crucial to extend lifetime and energy harvesting capacity. PV module temperature is dependent on site-specific farm geometry, yet common predictions consider panel-scale and environmental factors only. Here, we characterize convective cooling in diverse PV array designs, capturing combined effects of spatial and atmospheric variation on panel temperature and production. Parameters, including row spacing, panel inclination, module height, and wind velocity, are explored through wind tunnel experiments, high-resolution numerical simulations, and operating field data. A length scale based on fractal lacunarity encapsulates all aspects of arrangement (angle, height, etc.) in a single value. When applied to the Reynolds number Re within the canonical Nusselt number heat transfer correlation, lacunarity reveals a relationship between convection and farm-specific geometry. This correlation can be applied to existing and forthcoming array designs to optimize convective cooling, ultimately increasing production and PV cell life.

14 SOLAR ENERGY↗
DOE OSTI2023

Self-consistent calculations of the electric charge, ion drag force, and the drift velocity of spherical grains using Langevin dynamics and comparisons against canonical experiments

We present trajectory simulation-based modeling to capture the interactions between ions and charged grains in dusty or complex plasmas. Our study is motivated by the need for a self-consistent and experimentally validated approach for accurately calculating the ion drag force and grain charge that determine grain collective behavior in plasmas. We implement Langevin dynamics in a computationally efficient predictor–corrector approach to capture multiscale ion and grain dynamics. Predictions of grain velocity, grain charge, and ion drag force are compared with prior measurements to assess our approach. The comparisons reveal excellent agreement to within ±20% between predicted and measured grain velocities [Yaroshenko et al., Phys. Plasmas 12, 093503 (2005) and Khrapak et al., Europhys. Lett. 97, 35001 (2012)] for 0.64, 1.25 μm grains at ∼20−500 Pa. Comparisons with the measured grain charge [Khrapak et al., Phys. Rev. E 72, 016406 (2005)] under similar conditions reveal agreement to within ∼20% as well. Measurements of the ion drag force [Hirt et al., Phys. Plasmas 11, 5690 (2004); IEEE Trans. Plasma Sci. 32, 582 (2004)] are used to assess the viability of the presented approach to calculate the ion drag force experienced by grains exposed to ion beams of well-defined energy. Excellent agreement between calculations and measurements is obtained for beam energies >10 eV, and the overprediction below 10 eV is attributed to the neglect of charge exchange collisions in our modeling. Along with critical assessments of our approach, suggestions for future experimental design to probe charging of and momentum transfer onto grains that capture the effect of space charge concentration and external fields are outlined.

Physics↗
DOE OSTI2024

Calibration and validation of the foundation for a multiphase strength model for tin

In this work, the Common Model of Multi-phase Strength and Equation of State (CMMP) model was applied to tin. Specifically, calibrations of the strength-specific elements of the CMMP foundation were developed with a combination of experiments and theory, and then the model was validated experimentally. The first element of the foundation is a multi-phase analytic treatment of the melt temperature and the shear modulus for the solid phases. These models were parameterized for each phase based on ab initio calculations using the software VASP (Vienna Ab initio Simulations Package) based on density functional theory. The shear modulus model for the ambient phase was validated with ultrasonic sound speed measurements as a function of pressure and temperature. The second element of the foundation is a viscoplastic strength model for the phase, upon which strength for inaccessible higher-pressure phases can be scaled as necessary. The stress–strain response of tin was measured at strain rates of 10 -3 to 3 x 10 3 s -1 and temperatures ranging from 87 to 373 K. The Preston–Tonks–Wallace (PTW) strength model was fit to that data using Bayesian model calibration. For validation, six forward and two reverse Taylor impact experiments were performed at different velocities to measure large plastic deformation of tin at strain rates up to ⁠10 5 s -1 . The PTW model accurately predicted the deformed shapes of the cylinders, with modest discrepancies attributed to the inability of PTW to capture the effects of twinning and dynamic recrystallization. Some material in the simulations of higher velocity Taylor cylinders reached the melting temperature, thus testing the multiphase model because of the presence of a second phase, the liquid. In simulations using a traditional modeling approach, the abrupt reduction of strength upon melt resulted in poor predictions of the deformed shape and non-physical temperatures. With CMMP, the most deformed material points evolved gradually to a mixed solid–liquid but never a fully liquid state, never fully lost strength, stayed at the melt temperature as the latent heat of fusion was absorbed, and predicted the deformed shape well.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling and observations of North Atlantic cyclones: Implications for U.S. Offshore wind energy

To meet the Biden-Harris administration's goal of deploying 30 GW of offshore wind power by 2030 and 110 GW by 2050, expansion of wind energy into U.S. territorial waters prone to tropical cyclones (TCs) and extratropical cyclones (ETCs) is essential. This requires a deeper understanding of cyclone-related risks and the development of robust, resilient offshore wind energy systems. Here, this paper provides a comprehensive review of state-of-the-science measurement and modeling capabilities for studying TCs and ETCs, and their impacts across various spatial and temporal scales. We explore measurement capabilities for environments influenced by TCs and ETCs, including near-surface and vertical profiles of critical variables that characterize these cyclones. The capabilities and limitations of Earth system and mesoscale models are assessed for their effectiveness in capturing atmosphere–ocean–wave interactions that influence TC/ETC-induced risks under a changing climate. Additionally, we discuss microscale modeling capabilities designed to bridge scale gaps from the weather scale (a few kilometers) to the turbine scale (dozens to a few meters). We also review machine learning (ML)-based, data-driven models for simulating TC/ETC events at both weather and wind turbine scales. Special attention is given to extreme metocean conditions like extreme wind gusts, rapid wind direction changes, and high waves, which pose threats to offshore wind energy infrastructure. Finally, the paper outlines the research challenges and future directions needed to enhance the resilience and design of next-generation offshore wind turbines against extreme weather conditions.

17 WIND ENERGY↗
DOE OSTI2026

Global energy balance simulations of shattered pellet injection

The dynamics of shattered pellet injection (SPI) shutdowns are simulated using a time-dependent global energy balance model, based on a modification of the KPRAD framework. The new SPI particle source in the model calculates the ablation of individual pellet fragments that enter the plasma as a temporally resolved plume, thus capturing the effects of earlier fragments on the ablation of those that follow, which has a significant impact on the overall assimilation. Despite the reduced physics and the global averaging of all quantities, results from a large number of DIII-D, KSTAR, and JET experiments are well reproduced, including the plasma cooling timescales, particle assimilation, and current quench (CQ) rates. Cooling timescales and CQ rates are in good agreement for pellets containing as little as ∼1% neon, while particle assimilations are most accurate for neon fractions above ∼15% by number of atoms. Below this, the assimilation tends to be overestimated due to the lack of radial transport in the particle balance, which becomes important in the low-Z limit. Predictive simulations of mixed-composition dual-SPI shutdowns in ITER are compared against those with the 3D non-linear magnetohydrodynamic code JOREK and are found to reproduce overall trends observed in the higher-fidelity modeling across a range of injection scenarios. The general success of the model points to the critical role of energy balance in determining SPI particle assimilation and the subsequent disruption dynamics and highlights the value of these simulations for experimental interpretation and for optimizing the deployment of computationally expensive, higher-fidelity models.

energy balance model↗
DOE OSTI2014

AN ALGORITHM FOR RADIATION MAGNETOHYDRODYNAMICS BASED ON SOLVING THE TIME-DEPENDENT TRANSFER EQUATION

We describe a new algorithm for solving the coupled frequency-integrated transfer equation and the equations of magnetohydrodynamics in the regime that light-crossing time is only marginally shorter than dynamical timescales. The transfer equation is solved in the mixed frame, including velocity-dependent source terms accurate to O(v/c). An operator split approach is used to compute the specific intensity along discrete rays, with upwind monotonic interpolation used along each ray to update the transport terms, and implicit methods used to compute the scattering and absorption source terms. Conservative differencing is used for the transport terms, which ensures the specific intensity (as well as energy and momentum) are conserved along each ray to round-off error. The use of implicit methods for the source terms ensures the method is stable even if the source terms are very stiff. To couple the solution of the transfer equation to the MHD algorithms in the ATHENA code, we perform direct quadrature of the specific intensity over angles to compute the energy and momentum source terms. We present the results of a variety of tests of the method, such as calculating the structure of a non-LTE atmosphere, an advective diffusion test, linear wave convergence tests, and the well-known shadow test. We use new semi-analytic solutions for radiation modified shocks to demonstrate the ability of our algorithm to capture the effects of an anisotropic radiation field accurately. Since the method uses explicit differencing of the spatial operators, it shows excellent weak scaling on parallel computers.

79 ASTRONOMY AND ASTROPHYSICS↗