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At least 307 records · Page 17

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DOE OSTI2017

Structure of Exhausts in Magnetic Reconnection with an X-line of Finite Extent

We present quantitative predictions of the structure of reconnection exhausts in three-dimensional magnetic reconnection with an X-line of finite extent in the out-of-plane direction. Sasunov et al. showed that they have a tilted ribbon-like shape bounded by rotational discontinuities and tangential discontinuities. We show analytically and numerically that this prediction is largely correct. When there is an out-of-plane (guide) magnetic field, the presence of the upstream field that does not reconnect acts as a boundary condition in the normal direction, which forces the normal magnetic field to be zero outside the exhaust. This condition constrains the normal magnetic field inside the exhaust to be small. Thus, rather than the ribbon tilting in the inflow direction, the exhaust remains collimated in the normal direction and is forced to expand nearly completely in the out-of-plane direction. This exhaust structure is in stark contrast to the two-dimensional picture of reconnection, where reconnected flux expands in the normal direction. We present analytical predictions for the structure of the exhausts in terms of upstream conditions. The predictions are confirmed using three-dimensional resistive-magnetohydrodynamic simulations with a finite-length X-line achieved using a localized (anomalous) resistivity. Implications to reconnection in the solar wind are discussed. In particular, the results can be used to estimate a lower bound for the extent of the X-line in the out-of-plane direction solely using single-spacecraft data taken downstream in the exhausts.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Clausius–Clapeyron Scaling of CAPE from Analytical Solutions to RCE

By deriving analytical solutions to radiative-convective equilibrium (RCE), it is shown mathematically that convective available potential energy (CAPE) exhibits Clausius-Clapeyron (CC) scaling over a wide range of surface temperatures up to 310 K. Above 310 K, CAPE deviates from CC scaling and even decreases with warming at very high surface temperatures. At the surface temperature of the current tropics, the analytical solutions predict that CAPE increases at a rate of about 6%-7% per kelvin of surface warming. The analytical solutions also provide insight on how the tropopause height and stratospheric humidity change with warming. Changes in the tropopause height exhibit CC scaling, with the tropopause rising by about 400 m per kelvin of surface warming at current tropical temperatures and by about 1-2 km K -1 at surface temperatures in the range of 320-340 K. The specific humidity of the stratosphere exhibits super-CC scaling at temperatures moderately warmer than the current tropics. With a surface temperature of the current tropics, the stratospheric specific humidity increases by about 6% per kelvin of surface warming, but the rate of increase is as high as 30% K -1 at warmer surface temperatures.

58 GEOSCIENCES↗

DOE OSTI2022

Non-local large-strain FFT-based formulation and its application to interface-dominated plasticity of nano-metallic laminates

Here, this paper presents a novel formulation and its robust numerical implementation of strain-gradient (SG) crystal plasticity within a large-strain (LS) elasto-viscoplastic (EVP) fast Fourier transform (FFT)-based micromechanical model. The resulting non-local SG-LS-EVPFFT formulation is used to model and understand the process of kink band formation during layer-parallel compression of nano-metallic laminates (NMLs). NMLs are layered composites with nanoscale thicknesses, thus requiring consideration of the interaction between dislocations and interfaces within the micromechanical model. The length-scale parameter of the SG model is calibrated by simulating a double pile-up and comparing predictions to analytical solution. This required new expressions for the defect energy, resulting in more accurate double pile-up predictions. The calibrated SG-LS-EVPFFT model is then used to simulate layer-parallel compression of copper-niobium NML. Formation of kink bands is predicted, and the model is used to rationalize the microscopic mechanisms enabling the formation process. It is found that accumulation of dislocations at interfaces leads to activation of layer-parallel slip, which in turn leads to kink band formation.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Continental Scale Hydrostratigraphy: Comparing Geologically Informed Data Products to Analytical Solutions

Abstract This study synthesizes two different methods for estimating hydraulic conductivity (K) at large scales. We derive analytical approaches that estimate K and apply them to the contiguous United States. We then compare these analytical approaches to three‐dimensional, national gridded K data products and three transmissivity (T) data products developed from publicly available sources. We evaluate these data products using multiple approaches: comparing their statistics qualitatively and quantitatively and with hydrologic model simulations. Some of these datasets were used as inputs for an integrated hydrologic model of the Upper Colorado River Basin and the comparison of the results with observations was used to further evaluate the K data products. Simulated average daily streamflow was compared to daily flow data from 10 USGS stream gages in the domain, and annually averaged simulated groundwater depths are compared to observations from nearly 2000 monitoring wells. We find streamflow predictions from analytically informed simulations to be similar in relative bias and Spearman's rho to the geologically informed simulations. R ‐squared values for groundwater depth predictions are close between the best performing analytically and geologically informed simulations at 0.68 and 0.70 respectively, with RMSE values under 10 m. We also show that the analytical approach derived by this study produces estimates of K that are similar in spatial distribution, standard deviation, mean value, and modeling performance to geologically‐informed estimates. The results of this work are used to inform a follow‐on study that tests additional data‐driven approaches in multiple basins within the contiguous United States.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Verification of a magnetic island in gyro-kinetics by comparison with analytic theory

A rotating magnetic island is imposed in the gyrokinetic code GKW, when finite differences are used for the radial direction, in order to develop the predictions of analytic tearing mode theory and understand its limitations. The implementation is verified against analytics in sheared slab geometry with three numerical tests that are suggested as benchmark cases for every code that imposes a magnetic island. The convergence requirements to properly resolve physics around the island separatrix are investigated. In the slab geometry, at low magnetic shear, binormal flows inside the island can drive Kelvin-Helmholtz instabilities which prevent the formation of the steady state for which the analytic theory is formulated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Effect of Solvent and Substrate on the Surface Binding Mode of Carboxylate-Functionalized Aromatic Molecules

Here, the efficiency of dye-sensitized solar cells (DSSCs) is strongly influenced by dye molecule orientation and interactions with the substrate. Understanding the factors controlling the surface orientation of sensitizing organic molecules will aid in the improvement of both traditional DSSCs and other devices that integrate molecular linkers at interfaces. Here, we describe a general approach to understand relative dye–substrate orientation and provide analytical expressions predicting orientation. We consider the effects of substrate, solvent, and protonation state on dye molecule orientation. In the absence of solvent, our model predicts that most carboxylic acid-functionalized molecules prefer to lie flat (parallel) on the surface, due to van der Waals interactions, as opposed to a tilted orientation with respect to the surface that is favored by covalent bonding of the carboxylic acid group to the substrate. When solvation effects are considered, however, the molecules are predicted to orient perpendicular to the surface. We extend this approach to help understand and guide the orientation of metal–organic framework (MOF) thin-film growth on various metal–oxide substrates. A two-part analytical model is developed on the basis of the results of DFT calculations and ab initio MD simulations that predicts the binding energy of a molecule by chemical and dispersion forces on rutile and anatase TiO 2 surfaces, and quantifies the dye solvation energy for two solvents. The model is in good agreement with the DFT calculations and enables rapid prediction of dye molecule and MOF linker binding preference on the basis of the size of the adsorbing molecule, identity of the surface, and the solvent environment. We establish the threshold molecular size, governing dye molecule orientation, for each condition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Analytic model of the remobilization of pinned glide dislocations: Including dislocation drag from phonon wind

Here, we discuss the effect of a non-constant dislocation drag coefficient on the very high strain rate regime within an analytic model describing mobile-immobile dislocation intersections applicable to fcc polycrystals. Based on previous work on dislocation drag, we estimate its temperature and pressure dependence and its effects on stress–strain rate relations. In the high temperature regime, we show that drag can remain the dominating effect even down to intermediate strain rates. We also discuss the consequences of having a limiting dislocation velocity, a feature which is typically predicted by analytic models of dislocation drag, but which is somewhat under debate because a number of MD simulations predict supersonic dislocations.

42 ENGINEERING↗

DOE OSTI2024

Comparison of reduced model predictions for divertor detachment onset and reattachment timescales in ASDEX Upgrade and JET experiments

Building on prior analysis of ASDEX Upgrade (AUG) experiments (Henderson et al 2023 Nucl. Fusion63 086024), this study compares simple analytical formula predictions for divertor detachment onset and reattachment timescales in JET experiments. Detachment onset primarily scales with divertor neutral pressure, impurity concentration, power directed to the targets, machine size, and integral perpendicular power decay length. JET experiments, focusing on seeding mixtures of Ne and Ar, align with the detachment onset predictions. Radiation efficiencies among the impurities show good agreement with the model predictions, contrasting with AUG observations which suggested higher efficiency for Ar and lower efficiency for Ne. The time taken to re-ionise the neutral volume in front of the outer target in fully detached divertor conditions was measured following both abrupt increases in injected neutral beam power and, separately, cutting of the impurity gas flow. Re-ionisation of the neutrals occurs within approximately 1 s on JET, which aligns with the simple model prediction derived from AUG data. While the AUG results are not new, their comparison with the JET results enhances understanding, reinforcing confidence in using simple models to predict future reactor scenarios.

JET↗

DOE OSTI2012

Observation of super-resolution in digital breast tomosynthesis

Purpose: Digital breast tomosynthesis (DBT) is a 3D x-ray imaging modality in which tomographic sections of the breast are generated from a limited range of tube angles. Because oblique x-ray incidence shifts the image of an object in subpixel detector element increments with each increasing projection angle, it is demonstrated that DBT is capable of super-resolution (i.e., subpixel resolution). Methods: By convention, DBT reconstructions are performed on planes parallel to the breast support at various depths of the breast volume. In order for resolution in each reconstructed slice to be comparable to the detector, the pixel size should match that of the detector elements; hence, the highest frequency that can be resolved in the plane of reconstruction is the alias frequency of the detector. This study considers reconstruction grids with much smaller pixelation to visualize higher frequencies. For analytical proof of super-resolution, a theoretical framework is developed in which the reconstruction of a high frequency sinusoidal input is calculated using both simple backprojection (SBP) and filtered backprojection. To study the frequency spectrum of the reconstruction, its Fourier transform is also determined. The experimental feasibility of super-resolution was investigated by acquiring images of a bar pattern phantom with frequencies higher than the detector alias frequency. Results: Using analytical modeling, it is shown that the central projection cannot resolve frequencies exceeding the detector alias frequency. The Fourier transform of the central projection is maximized at a lower frequency than the input as evidence of aliasing. By contrast, SBP reconstruction can resolve the input, and its Fourier transform is correctly maximized at the input frequency. Incorporating filters into the reconstruction smoothens pixelation artifacts in the spatial domain and reduces spectral leakage in the Fourier domain. It is also demonstrated that the existence of super-resolution is dependent on position in the reconstruction and on the directionality of the input frequency. Consistent with the analytical results, experimental reconstructions of bar patterns showed visibility of frequencies greater than the detector alias frequency. Super-resolution was present at positions predicted from analytical modeling. Conclusions: This work demonstrates the existence of super-resolution in DBT. Super-resolution has the potential to impact the visualization of fine structural details in the breast, such as microcalcifications and other subtle signs of cancer.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Benchmarking NIMROD continuum kinetic formulations through the steady-state poloidal flow

In this work, continuum kinetic formulations are employed as a mechanism to include closure physics in an extended magnetohydrodynamics model. Two continuum kinetic approaches have been implemented in the plasma fluid code NIMROD [Sovinec et al., “Nonlinear magnetohydrodynamics with high-order finite elements,” J. Comput. Phys. 195, 355 (2004)] including a Chapman–Enskog-like (CEL) formulation and a more conventional df approach. Ion kinetic closure schemes are employed to describe the neoclassical flow properties in axisymmetric toroidal geometry. In particular, predictions for steady-state values of poloidal flow profiles in tokamak geometry are provided using both the df formulation and two different solution techniques for the CEL approach. These results are benchmarked against analytic theory predictions as well as results from the drift kinetic code DK4D. The continuum kinetic formulations employed here show agreement with both the analytic theory and DK4D results, and offer a novel velocity space representation involving higher-order finite elements in pitch angle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

SU-C-204-01: A Fast Analytical Approach for Prompt Gamma and PET Predictions in a TPS for Proton Range Verification

Purpose: We describe and demonstrate a fast analytical tool for prompt-gamma emission prediction based on filter functions applied on the depth dose profile. We present the implementation in a treatment planning system (TPS) of the same algorithm for positron emitter distributions. Methods: The prediction of the desired observable is based on the convolution of filter functions with the depth dose profile. For both prompt-gammas and positron emitters, the results of Monte Carlo simulations (MC) are compared with those of the analytical tool. For prompt-gamma emission from inelastic proton-induced reactions, homogeneous and inhomogeneous phantoms alongside with patient data are used as irradiation targets of mono-energetic proton pencil beams. The accuracy of the tool is assessed in terms of the shape of the analytically calculated depth profiles and their absolute yields, compared to MC. For the positron emitters, the method is implemented in a research RayStation TPS and compared to MC predictions. Digital phantoms and patient data are used and positron emitter spatial density distributions are analyzed. Results: Calculated prompt-gamma profiles agree with MC within 3 % in terms of absolute yield and reproduce the correct shape. Based on an arbitrary reference material and by means of 6 filter functions (one per chemical element), profiles in any other material composed of those elements can be predicted. The TPS implemented algorithm is accurate enough to enable, via the analytically calculated positron emitters profiles, detection of range differences between the TPS and MC with errors of the order of 1–2 mm. Conclusion: The proposed analytical method predicts prompt-gamma and positron emitter profiles which generally agree with the distributions obtained by a full MC. The implementation of the tool in a TPS shows that reliable profiles can be obtained directly from the dose calculated by the TPS, without the need of full MC simulation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Numerical Verification of Bounce Harmonic Resonances in Neoclassical Toroidal Viscosity for Tokamaks

This Letter presents the first numerical verification for the bounce-harmonic (BH) resonance phenomena of the neoclassical transport in a tokamak perturbed by non-axisymmetric magnetic fields. The BH resonances were predicted by analytic theories of neoclassical toroidal viscosity (NTV), as the parallel and perpendicular drift motions can be resonant and result in a great enhancement of the radial momentum transport. A new drift-kinetic δf guiding-center particle code, POCA, clearly verified that the perpendicular drift motions can reduce the transport by phase-mixing, but in the BH resonances the motions can form closed orbits and particles radially drift out fast. The POCA calculations on resulting NTV torque are largely consistent with analytic calculations, and show that the BH resonances can easily dominate the NTV torque when a plasma rotates in the perturbed tokamak and therefore is a critical physics for predicting the rotation and stability in ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Light Initiated High Explosive Driven Flyer Plate Impulse Generation Technique For Material and Structural Response

The objective for this research has been to develop a method to induce a high frequency, large amplitude shock pulse into materials and structures as an above-ground laboratory simulation of an exo-atmospheric cold x-ray induced blow-off event. This work builds on the successes of direct-spray Light Initiated High Explosive impulse delivery technique, in order to drive a flyer to a desired impact velocity to induce the proper combined material and structural response of the target. The reported development focuses on flyer velocity from explosive initiation to target impact to flyer rebound. A comprehensive derivation of an analytical model to predict flyer velocity as a function of explosive deposition and flyer properties is presented. One-and two-dimensional test series were conducted to evaluate impulse delivery and impact pressure, as well as target material and structural response. Experimental results show good agreement in flyer velocity between that predicted by the developed theory and that inferred by impulse delivery. A definitive material response was measured in each of the one-dimensional targets. The structural strain response measured in the ring experiments showed excellent agreement with both the predicted flyer performance and the analytical strain solution for a cosine distributed impulsive loading. This work has focused on the utilization of analytical, hydrocode, and test analysis to confirm that a LIHE driven flyer impulse technique can be an effective simulation of a cold x-ray blow-off event. It is shown that a thin metallic flyer plate can be explosively accelerated to impact a target with sufficient energy to generate an impulsive load which induces both structural and material response in a test item.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Stochastic Particle Real Time Analyzer (SPARTA) Validation and Verification Suite

This report presents the test cases used to verify, validate and demonstrate the features and capabilities of the first release of the 3D Direct Simulation Monte Carlo (DSMC) code SPARTA (Stochastic Real Time Particle Analyzer). The test cases included in this report exercise the most critical capabilities of the code like the accurate representation of physical phenomena (molecular advection and collisions, energy conservation, etc.) and implementation of numerical methods (grid adaptation, load balancing, etc.). Several test cases of simple flow examples are shown to demonstrate that the code can reproduce phenomena predicted by analytical solutions and theory. A number of additional test cases are presented to illustrate the ability of SPARTA to model flow around complicated shapes. In these cases, the results are compared to other well-established codes or theoretical predictions. This compilation of test cases is not exhaustive, and it is anticipated that more cases will be added in the future.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Stochastic Particle Real Time Analyzer (SPARTA) Validation and Verification Suite

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Analytical Morse/long-Range model potential and predicted infrared and microwave spectra for a symmetric top-atom dimer: A case study of CH{sub 3}F–He

Four-dimensional ab initio intermolecular potential energy surfaces (PESs) for CH{sub 3}F–He that explicitly incorporates dependence on the Q{sub 3} stretching normal mode of the CH{sub 3}F molecule and are parametrically dependent on the other averaged intramolecular coordinates have been calculated. Analytical three-dimensional PESs for v{sub 3}(CH{sub 3}F) = 0 and 1 are obtained by least-squares fitting the vibrationally averaged potentials to the Morse/Long-Range potential function form. With the 3D PESs, we employ Lanczos algorithm to calculate rovibrational levels of the dimer system. Following some re-assignments, the predicted transition frequencies are in good agreement with experimental microwave data for ortho-CH{sub 3}F, with the root-mean-square deviation of 0.042 cm{sup −1}. We then provide the first prediction of the infrared and microwave spectra for the para-CH{sub 3}F–He dimer. The calculated infrared band origin shifts associated with the ν{sub 3} fundamental of CH{sub 3}F are 0.039 and 0.069 cm{sup −1} for para-CH{sub 3}F–He and ortho-CH{sub 3}F–He, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Enhanced liquid metal wetting on oxide surfaces via patterned particles

Liquid metals typically do not intrinsically wet oxide surfaces due to chemical dissimilarity, preventing the formation of well-bonded interfaces in many applications. This paper investigates how the wetting and spreading of liquid silver (Ag) droplets on oxide surfaces can be enhanced via patterned nickel (Ni) particles using multiscale modeling. First, a force field (FF) for an Ag/yttria-stabilized-zirconia system was developed by fitting the interfacial binding energy to density-functional theory (DFT) calculations. Then, molecular dynamics (MD) simulations using these FF parameters revealed that the good wetting of Ag on Ni caused Ag droplets to be attracted to the Ni particles, promoting spreading. Thus, the optimal hexagonal Ni pattern was shown to enhance the wetting area by 224% compared to a bare oxide surface. Second, an analytical model predicting the maximum possible enhancement in wetting area as a function of the intrinsic wetting angle, size of the Ag droplet, and size of the Ni particles was derived and validated with MD simulations, to generalize this method to other substrates. Here, both the analytical model and MD results suggested that the ability of Ni patterns to enhance the Ag wetting area becomes more significant as the wettability of substrate becomes worse.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Proactive Defense for Evolving Cyber Threats

There is great interest to develop proactive methods of cyber defense, in which future attack strategies are anticipated and these insights are incorporated into defense designs; however, little has been done to place this ambitious objective on a sound scientific foundation. Indeed, even fundamental issues associated with how the “arms race” between attackers and defenders actually leads to predictability in attacker activity, or how to effectively and scalably detect this predictability in the relational/temporal data streams generated by attacker/defender adaptation, haven’t been resolved. This LDRD project addressed many of these challenges and the results are briefly summarized here. We have characterized the predictability of attacker/defender coevolution and have leveraged our findings to create a framework for designing proactive defenses for large (organizational) networks. More specifically, this project applied rigorous predictability-based analytics to two central and complementary aspects of the network defense problem – attack strategies of the adversaries and vulnerabilities of the defenders’ systems – and used the results to develop a scientifically-grounded, practically-implementable methodology for designing proactive cyber defense systems. Briefly, predictive analysis of attack strategies involved first conducting predictability assessments to characterize attacker adaptation patterns in given domains, and then used these patterns to “train” adaptive defense systems capable of providing robust performance against both current and (near) future threats. The problem of identifying and prioritizing defender system vulnerabilities was addressed using statistical and machine learning to analyze a broad range of data (e.g., cyber, social media) on recently detected system vulnerabilities to “learn” classifiers that predict how likely it is that, and how soon, new vulnerabilities will be exploited. A variety of cyber threat case studies were developed and investigated throughout the project, one selected from the cyber security research community and one that is more comprehensive and of higher priority to SNL and to external national security partners. A sample of research results and application of this methodology are included in this report (as a series of peer-reviewed publications). For ease of reference the title and SAND number are included below.

97 MATHEMATICS AND COMPUTING↗