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DOE OSTI2016

Resolution dependence of precipitation statistical fidelity in hindcast simulations

This article is a U.S. Government work and is in the public domain in the USA. Numerous studies have shown that atmospheric models with high horizontal resolution better represent the physics and statistics of precipitation in climate models. While it is abundantly clear from these studies that high-resolution increases the rate of extreme precipitation, it is not clear whether these added extreme events are “realistic”; whether they occur in simulations in response to the same forcings that drive similar events in reality. In order to understand whether increasing horizontal resolution results in improved model fidelity, a hindcast-based, multiresolution experimental design has been conceived and implemented: the InitiaLIzed-ensemble, Analyze, and Develop (ILIAD) framework. The ILIAD framework allows direct comparison between observed and simulated weather events across multiple resolutions and assessment of the degree to which increased resolution improves the fidelity of extremes. Analysis of 5 years of daily 5 day hindcasts with the Community Earth System Model at horizontal resolutions of 220, 110, and 28 km shows that: (1) these hindcasts reproduce the resolution-dependent increase of extreme precipitation that has been identified in longer-duration simulations, (2) the correspondence between simulated and observed extreme precipitation improves as resolution increases; and (3) this increase in extremes and precipitation fidelity comes entirely from resolved-scale precipitation. Evidence is presented that this resolution-dependent increase in precipitation intensity can be explained by the theory of Rauscher et al. (), which states that precipitation intensifies at high resolution due to an interaction between the emergent scaling (spectral) properties of the wind field and the constraint of fluid continuity.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Electrospinning of nickel oxide nanofibers: Process parameters and morphology control

In the present work, nickel oxide nanofibers with varying morphology (diameter and roughness) were fabricated via electrospinning technique using a precursor composed of nickel acetate and polyvinyl alcohol. It was found that the diameter and surface roughness of individual nickel oxide nanofibers are strongly dependent upon nickel acetate concentration in the precursor. With increasing nickel acetate concentration, the diameter of nanofibers increased and the roughness decreased. An optimum concentration of nickel acetate in the precursor resulted in the formation of smooth and continuous nickel oxide nanofibers whose diameter can be further controlled via electrospinning voltage. Beyond an optimum concentration of nickel acetate, the resulting nanofibers were found to be ‘flattened’ and ‘wavy’ with occasional cracking across their length. Transmission electron microscopy analysis revealed that the obtained nanofibers are polycrystalline in nature. These nickel oxide nanofibers with varying morphology have potential applications in various engineering domains. - Highlights: • Nickel oxide nanofibers were synthesized via electrospinning. • Fiber diameter and roughness depend on nickel acetate concentration used. • With increasing nickel acetate concentration the roughness of nanofibers decreased. • XRD and TEM revealed a polycrystalline structure of the nanofibers.

36 MATERIALS SCIENCE↗

DOE OSTI2016

The impact of positrons beam on the propagation of super freak waves in electron-positron-ion plasmas

In this work, we examine the nonlinear propagation of planar ion-acoustic freak waves in an unmagnetized plasma consisting of cold positive ions and superthermal electrons subjected to cold positrons beam. For this purpose, the reductive perturbation method is used to derive a nonlinear Schrödinger equation (NLSE) for the evolution of electrostatic potential wave. We determine the domain of the plasma parameters where the rogue waves exist. The effect of the positron beam on the modulational instability of the ion-acoustic rogue waves is discussed. It is found that the region of the modulational stability is enhanced with the increase of positron beam speed and positron population. Second as positrons beam increases the nonlinearities of the plasma system, large amplitude ion acoustic rogue waves are pointed out. The present results will be helpful in providing a good fit between the theoretical analysis and real applications in future laboratory plasma experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2009

Connecting Research and Practice: An Experience Report on Research Infusion with SAVE

NASA systems need to be highly dependable to avoid catastrophic mission failures. This calls for rigorous engineering processes including meticulous validation and verification. However, NASA systems are often highly distributed and overwhelmingly complex, making the software portion of these systems challenging to understand, maintain, change, reuse, and test. NASA's systems are long-lived and the software maintenance process typically constitutes 60-80% of the total cost of the entire lifecycle. Thus, in addition to the technical challenges of ensuring high life-time quality of NASA's systems, the post-development phase also presents a significant financial burden. Some of NASA's software-related challenges could potentially be addressed by some of the many powerful technologies that are being developed in software research laboratories. Many of these research technologies seek to facilitate maintenance and evolution by for example architecting, designing and modeling for quality, flexibility, and reuse. Other technologies attempt to detect and remove defects and other quality issues by various forms of automated defect detection, architecture analysis, and various forms of sophisticated simulation and testing. However promising, most such research technologies nevertheless do not make the transition from the research lab to the software lab. One reason the transition from research to practice seldom occurs is that research infusion and technology transfer is difficult. For example, factors related to the technology are sometimes overshadowed by other types of factors such as reluctance to change and therefore prohibits the technology from sticking. Successful infusion might also take very long time. One famous study showed that the discrepancy between the conception of the idea and its practical use was 18 years plus or minus three. Nevertheless, infusing new technology is possible. We have found that it takes special circumstances for such research infusion to succeed: 1) there must be evidence that the technology works in the practitioner's particular domain, 2) there must be a potential for great improvements and enhanced competitive edge for the practitioner, 3) the practitioner has to have strong individual curiosity and continuous interest in trying out new technologies, 4) the practitioner has to have support on multiple levels (i.e. from the researchers, from management, from sponsors etc), and 5) to remain infused, the new technology has to be integrated into the practitioner's processes so that it becomes a natural part of the daily work. NASA IV&V's Research Infusion initiative sponsored by NASA's Office of Safety & Mission Assurance (OSMA) through the Software Assurance Research Program (SARP), strives to overcome some of the problems related to research infusion.

Lindvall, Mikael↗

DOE OSTI2023

Image Characterization of Reactions Generated by an Aeroengine Micromixing Injector for Lean Direct Injection of Hydrogen and Hydrogen/Natural Gas Blend

An aeroengine micromixing injector, originally designed for lean direct injection of jet fuel, was adapted to work with hydrogen, natural gas, and any blend in between. The ultimate goal of the design was to achieve low NOx emissions when operated on pure hydrogen; to better characterize its performance, flame imaging diagnostics was implemented. Three types of cameras mounted parallel to the injector base and pointing towards the quartz combustor cylinder with the same angle were operated simultaneously: Nikon D90, Dynacolor FB-N9-U, and Phantom v7.1, to capture the visible spectrum, OH* chemiluminescence, and dynamic behavior of the flames, respectively. The current work also includes the overlapping of visible spectrum and OH* chemiluminescence, as an effort to qualitatively define the heat release over the flame area, i.e., UV over visible domain. Additionally, a z-type schlieren configuration was employed to reinforce the presence of some small-scale details occurring near the injector outlet ports. Using the airbox pressure drop, preheat temperature, fuel composition and flame temperature as the factors of study, a Box Behnken model was designed yielding into a 16-points matrix for the operability region, at atmospheric pressure. The main responses were extracted from the OH* images, because of its correlation with the flame heat release, these being the flame area and its average brightness, the heat release area and its center of gravity and leading edge. To assess the importance of the main factors and their interactions, an analysis of variance (ANOVA) was performed for each response, considering as significant each contributor with a p-value below 0.05. For these five responses it was found that all four main factors need to be included into the model (most of them because its own significance, others to ensure the model hierarchy), as well as some common interactions as the preheat and flame temperatures or pressure drop and fuel composition, and quadratic terms from fuel composition or flame temperature. Three of the five models presented R2 and coefficient of variance (C.V.) indicators around 0.97 and 5%, respectively; the leading edge ANOVA yielded into R2=0.78 and C.V.=18.88%; and the heat release area showed R2=0.91 and C.V.=24.13%. Lastly, the confinement ratio effect of the combustor over the flame structure was quantified, for three different conditions: the original 80 mm inner diameter and 200 mm length cylinder was compared against a shorter 150 mm tube (same inner diameter) and a narrower 47 mm inner diameter one (same 200 mm length). The length had a smaller effect than the inner diameter, even though both factors were not strong enough to make a significant deviation on most of the flame parameters: the difference was within the repeatability margin of error for the brightness, flame area, and center of gravity and leading edge of the heat release area.

Imaging diagnostics, flame characterization, OH* c↗

DOE OSTI2017

A numerical manifold method model for analyzing fully coupled hydro-mechanical processes in porous rock masses with discrete fractures

A numerical manifold method (NMM) model was developed for fully coupled analysis of hydro-mechanical (HM) processes in porous rock masses with discrete fractures. Using an NMM two-cover-mesh system of mathematical and physical covers, fractures are conveniently discretized by dividing the mathematical cover along fracture traces to physical cover, resulting in a discontinuous model on a non-conforming mesh. In this model, discrete fracture deformation (e.g. open and slip) and fracture fluid flow within a permeable and deformable porous rock matrix are rigorously considered. For porous rock, direct pore-volume coupling was modeled based on an energy-work scheme. For mechanical analysis of fractures, a fracture constitutive model for mechanically open states was introduced. For fluid flow in fractures, both along-fracture and normal-to-fracture fluid flow are modeled without introducing additional degrees of freedom. When the mechanical aperture of a fracture is changing, its hydraulic aperture and hydraulic conductivity is updated. At the same time, under the effect of coupled deformation and fluid flow, the contact state may dynamically change, and the corresponding contact constraint is updated each time step. Therefore, indirect coupling is realized under stringent considerations of coupled HM effects and fracture constitutive behavior transfer dynamically. To verify the new model, examples involving deformable porous media containing a single and two sets of fractures were designed, showing good accuracy. Finally, the model was applied to analyze coupled HM behavior of fractured porous rock domains with complex fracture networks under effects of loading and injection.

58 GEOSCIENCES↗

DOE OSTI2021

Fast multiscale contrast independent preconditioners for linear elastic topology optimization problems

The goal of this work is to present a fast and viable approach for the numerical solution of the high-contrast state problems arising in topology optimization. The optimization process is iterative, and the gradients are obtained by an adjoint analysis, which requires the numerical solution of large high-contrast linear elastic problems with features spanning several length scales. The size of the discretized problems forces the utilization of iterative linear solvers with solution time dependent on the quality of the preconditioner. The lack of clear separation between the scales, as well as the high-contrast, imposes severe challenges on the standard preconditioning techniques. Thus, here we propose new methods for the high-contrast elasticity equation with performance independent of the high-contrast and the multi-scale structure of the elasticity problem. The solvers are based on two-levels domain decomposition techniques with a carefully constructed coarse level to deal with the high-contrast and multi-scale nature of the problem. The construction utilizes spectral equivalence between scalar diffusion and each displacement block of the elasticity problems and, in contrast to previous solutions proposed in the literature, is able to select the appropriate dimension of the coarse space automatically. The new methods inherit the advantages of domain decomposition techniques, such as easy parallelization and scalability. Finally, the presented numerical experiments demonstrate the excellent performance of the proposed methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Modeling MTS pyrolysis and SiC deposition kinetics using principal component analysis and neural networks

Accurate chemical kinetics modeling is crucial for improving the efficiency of chemical processing and synthesis of ceramic matrix composites. Detailed kinetic models are computationally expensive due to the large number of transported chemical species, while the simplified physics-based models, such as single-step global mechanisms, are efficient but often overlook key chemical intermediates and pathways. Recent deep learning approaches promise accurate and cost-effective models. Yet, they require additional closures for the transported nonlinear latent variables, complicating integration with existing solvers. In this work, we develop a hybrid linear—nonlinear reduced model for silicon carbide deposition from methyltrichlorosilane precursor by combining principal component analysis (PCA) and autoencoder (AE) neural network (NN) approaches. PCA is used to identify a smaller set of linear transport variables, enabling direct reuse of conventional transport solvers. NNs then reconstruct the full chemical state from these reduced variables. We demonstrate the method on a chemical vapor deposition reactor—comprising a gas-phase pyrolysis plug flow reactor and a heterogeneous surface reactor—over a wide range of temperatures, pressures, and residence times. Our PCA–AE model achieves high accuracy with only five transported scalars, achieving an eightfold cost reduction compared to detailed mechanisms, in both a priori (using data from the test set only) and a posteriori (coupled with a differential equation solver). In conclusion, notable errors arise primarily near training domain boundaries and for long residence times, indicating the need for domain shift indicators and better long-horizon predictions in future reduced chemistry model development.

autoencoder neural networks↗

NASA NTRS1997

Solar Coronal Structure Study

The subject of this investigation is the study the physics of the solar corona through the analysis of the EUV and UV data produced by two flights (12 May 1992 and 25 April 1994) of the Lockheed Solar Plasma Diagnostics Experiment (SPDE) sounding rocket payload, in combination with Yohkoh and groundbased data. These joint datasets are useful for understanding the physical state of the solar atmosphere from the photosphere to the corona at the time of the rocket flights. Each rocket flight produced both spectral and imaging data. Highlights of this initial year of the contract included compilation, scaling and co-alignment of image sets, substantial progress on the Bright Point study, initial work on the Active Region and Large Scale Structure studies, DRSC slit-aspect determination work and calibration activities. One paper was presented at the 1997 Annual Meeting of the AAS/SPD in Bozeman, Montana. An initial set of calibrated spectra were placed into the public domain via the World Wide Web. Three Quarterly Progress Reports have been submitted; progress for the fourth quarter of the contract is summarized in this Final Contract Report. The intent of the investigation is to compare the physics of small- and medium-scale structure with that of large-scale structures with weak fields. A study has been identified in each size domain. The calibration of the rocket data forms an important element of the work. Of equal importance is the slit-aspect solution, which determines the correspondence between locations along the spectrograph slit and points on the solar disk.

Bruner, Marilyn E.↗

NASA NTRS1989

Prototype software reuse environment at Goddard Space Flight Center

The Goddard Space Flight Center (GSFC) work is organized into four phases and includes participation by a contractor, CTA, Inc. The first phase was an automation study, which began with a comprehensive survey of software development automation technologies. Eight technical areas were analyzed for goals, current capabilities, and obstacles. The study documented current software development practice in GSFC Mission Operations and Data Systems Directorate, and presented short- and long-term recommendations that included focus on reuse and object-oriented development. The second phase, which has been completed, developed a prototype reuse environment with tools supporting object-oriented requirements analysis and design. This phase addressed the operational concept of software reuse, i.e., it attempted to understand how software can be reused. This environment has two semantic networks: object and keywords, and includes automated search, interactive browsing and a graphical display of database contents. Phase 3 was a domain analysis of Payload Operations Control Center (POCC) software. The goal in this phase was to create an initial repository of reusable components and techniques. Seven existing Operations Control Centers at GSFC were studied, but the domain analysis proved to be very slow. A lesson learned from this was that senior people who understand the environment and the functionality of the area are needed to perform successful domain analyses.

Truszkowski, Walt↗

NASA NTRS1995

Turbulence measurements in hypersonic boundary layers using constant-temperature anemometry and Reynolds stress measurements in hypersonic boundary layers

The primary objective in the two research investigations performed under NASA Langley sponsorship (Turbulence measurements in hypersonic boundary layers using constant temperature anemometry and Reynolds stress measurements in hypersonic boundary layers) has been to increase the understanding of the physics of hypersonic turbulent boundary layers. The study began with an extension of constant-temperature thermal anemometry techniques to a Mach 11 helium flow, including careful examinations of hot-wire construction techniques, system response, and system calibration. This was followed by the application of these techniques to the exploration of a Mach 11 helium turbulent boundary layer (To approximately 290 K). The data that was acquired over the course of more than two years consists of instantaneous streamwise mass flux measurements at a frequency response of about 500 kHz. The data are of exceptional quality in both the time and frequency domain and possess a high degree of repeatability. The data analysis that has been performed to date has added significantly to the body of knowledge on hypersonic turbulence, and the data reduction is continuing. An attempt was then made to extend these thermal anemometry techniques to higher enthalpy flows, starting with a Mach 6 air flow with a stagnation temperature just above that needed to prevent liquefaction (To approximately 475 F). Conventional hot-wire anemometry proved to be inadequate for the selected high-temperature, high dynamic pressure flow, with frequent wire breakage and poor system frequency response. The use of hot-film anemometry has since been investigated for these higher-enthalpy, severe environment flows. The difficulty with using hot-film probes for dynamic (turbulence) measurements is associated with construction limitations and conduction of heat into the film substrate. Work continues under a NASA GSRP grant on the development of a hot film probe that overcomes these shortcomings for hypersonic flows. Each of the research tasks performed during the NASA Langley research grants is discussed separately below.

Spina, Eric F.↗

DOE OSTI2013

Decision Analysis Methods For the Analysis of Nuclear Terrorism Threats with Imperfect Information

Protection of commercial nuclear fuel cycles against adversary groups who may attempt to steal weapons-usable material is an issue of interest to the U.S. Department of Energy, Office of Nuclear Energy. The wide array of potential nuclear fuel cycle configurations and the security measures that could be deployed to protect them pose a daunting system design problem. In general, there are billions of potential design configurations. Moreover, the design choices are not independent – the effectiveness of one design feature or security measure can affect the desirability of other design choices. To explore this issue, we develop a mixed-integer optimization problem that solves a complex decision tree to allocate security resources across a commercial nuclear fuel cycle configuration. A nominal UREX+ reprocessing facility is used to demonstrate how the model allocates resources across a particular fuel cycle facility and shows how the problem can be scaled up to include other facilities and design features in the fuel cycle. In our model, the defender first chooses a set of safeguards to implement in order to mitigate the risk of a terrorist theft from various unit operations in the reprocessing facility. The attacker observes the defender’s strategy choice and executes an attack to acquire material, including the possibility of declining to attack at all. The model considers the terrorist as an intelligent adversary with a set of attack strategies known to the defender. The strategic choices made by both the defender and attacker affect the probability of a successful attack by the terrorist and in turn affect the distribution of consequences to the defender. We use a decision tree to illustrate the interactions among costs, decisions, correlated uncertainties, and outcomes, and then show how to formulate the problem as a mixed-integer program with an equivalent solution. The novel features of our formulation include the following. First, as discussed above, we use a sequential game-theoretic formulation (a Stackelberg game). This formulation assumes the attacker can observe the defender’s actions before the attack is executed. Many previous game-theoretic studies have assumed attacker and defender act simultaneously without knowledge of the other’s strategy choice. We believe the sequential game formulation is more applicable for knowledgeable insider adversaries, the focus of this study. Second, we build on our previous work that has developed a methodology to reflect the correlation among probability distributions represented as discrete chance nodes in a decision tree. We illustrate how this methodology can be applied to two chance nodes in a decision tree that relate the quality of the materials that might be stolen or diverted by an adversary with the yield of a weapon that might be constructed from that material. In a decision tree, the dependence of the yield on the quality of the material could be modeled with conditional probabilities of the weapon yield given the quality of the materials obtained. For three outcome discretizations, this would require the assessment of nine conditional probabilities from domain experts as part of the model building effort. In contrast, our methodology will allow this same representation of the tree based on the assessment of the correlation between these two chance nodes by the experts, which we believe is a much easier and more reliable assessment task. The advantage of this approach increases as the number of dependent chance nodes grows in a decision tree representation of this problem. Third, we extend this approach to the approximation of the dependence between discrete binary events such as success or failure represented by binary chance nodes in a decision tree or in the special case of a probabilistic risk analysis (PRA) based on an event tree. This extension is a novel application in this domain, and uses Monte Carlo simulation to determine the appropriate conditional probabilities on the binary chance nodes when the number of correlated uncertainties is more than two. Fourth, we show how these decision trees or probability trees can be formulated and solved as equivalent integer programming (IP) problems. The advantages of the IP representation include the opportunity to use the computing power associated with powerful optimization solver algorithms available on high speed computers to solve very large versions of these trees, and the ability to include several such models of different facilities into a much larger IP with connecting constraints that represent budget restrictions, number of available inspection opportunities in a given time window, or other dependencies among these facilities. Policy makers can use the resulting model to inform their decisions about how to assess terrorism risk and to safeguard the commercial nuclear fuel cycle.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Spatially resolved x-ray detection with photonic crystal scintillators

We study the self-collimation phenomenon in photonic crystals (PhC) of wide bandgap materials for ultra-fast and high spatial resolution x-ray detection. We work on various heavy inorganic scintillators: BaF 2 , GaN, ZnO, CsI:Tl, NaI:Tl, LYSO, WO 4 compounds, and plastic scintillators. Conventional scintillator detectors do not rely on a direct detection mechanism; hence, they require intricate design and fabrication processes. We offer a PhC design to observe self-collimation phenomena and overcome the ongoing spatial resolution challenges with these types of materials. We investigate the photonic band diagrams and iso-frequency contours. Fourier transforms based on finite-difference time-domain and frequency domain simulations are done for verifying and analyzing the self-collimation with the selected material. Light extraction efficiency at the PhC–air interface, depending on the truncation distance from the excitation point, is measured. Beam divergence values are calculated at 1 mm propagation distance. The vertical field profiles are obtained to observe the confinement. For the spatial resolution analysis, cross-sectional beam profiles have been examined. Furthermore, Gaussian envelopes are fitted to beam profiles for a consistent data analysis, and full-width-at-half-maximum values are considered. As a result, we theoretically prove and demonstrate the spatially resolved x-ray detection at the sub-micrometer level for a wide range of scintillator materials.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Automatic Data Distribution for CFD Applications on Structured Grids

Development of HPF versions of NPB and ARC3D showed that HPF has potential to be a high level language for parallelization of CFD applications. The use of HPF requires an intimate knowledge of the applications and a detailed analysis of data affinity, data movement and data granularity. Since HPF hides data movement from the user even with this knowledge it is easy to overlook pieces of the code causing low performance of the application. In order to simplify and accelerate the task of developing HPF versions of existing CFD applications we have designed and partially implemented ADAPT (Automatic Data Distribution and Placement Tool). The ADAPT analyzes a CFD application working on a single structured grid and generates HPF TEMPLATE, (RE)DISTRIBUTION, ALIGNMENT and INDEPENDENT directives. The directives can be generated on the nest level, subroutine level, application level or inter application level. ADAPT is designed to annotate existing CFD FORTRAN application performing computations on single or multiple grids. On each grid the application can considered as a sequence of operators each applied to a set of variables defined in a particular grid domain. The operators can be classified as implicit, having data dependences, and explicit, without data dependences. In order to parallelize an explicit operator it is sufficient to create a template for the domain of the operator, align arrays used in the operator with the template, distribute the template, and declare the loops over the distributed dimensions as INDEPENDENT. In order to parallelize an implicit operator, the distribution of the operator's domain should be consistent with the operator's dependences. Any dependence between sections distributed on different processors would preclude parallelization if compiler does not have an ability to pipeline computations. If a data distribution is "orthogonal" to the dependences of an implicit operator then the loop which implements the operator can be declared as INDEPENDENT.

Frumkin, Michael↗

NASA NTRS1996

A Simulated Spectrum of Convectively Generated Gravity Waves: Propagation from the Tropopause to the Mesopause and Effects on the Middle Atmosphere

This work evaluates the interaction of a simulated spectrum of convectively generated gravity waves with realistic middle atmosphere mean winds. The wave spectrum is derived from the nonlinear convection model described by Alexander et al. that simulated a two-dimensional midlatitude squall line. This spectrum becomes input to a linear ray tracing model for evaluation of wave propagation as a function of height through climatological background wind and buoyancy frequency profiles. The energy defined by the spectrum as a function of wavenumber and frequency is distributed spatially and temporally into wave packets for the purpose of estimating wave amplitudes at the lower boundary of the ray tracing model. A wavelet analysis provides an estimate of these wave packet widths in space and time. Without this redistribution of energies into wave packets the Fourier analysis alone inaccurately assumes the energy is evenly distributed throughout the storm model domain. The growth with height of wave amplitudes is derived from wave action flux conservation coupled to a convective instability saturation condition. Mean flow accelerations and wave energy dissipation profiles are derived from this analysis and compared to parameterized estimates of gravity wave forcing, providing a measure of the importance of the storm source to global gravity wave forcing. The results suggest that a single large convective storm system like the simulated squall line could provide a significant fraction of the zonal mean gravity wave forcing at some levels, particularly in the mesosphere. The vertical distributions of mean flow acceleration and energy dissipation do not much resemble the parameterized profiles in form because of the peculiarities of the spectral properties of the waves from the storm source. The ray tracing model developed herein provides a tool for examining the role of convectively generated waves in middle atmosphere physics.

Alexander, Joan↗

DOE OSTI2025

Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials: Part II Resveratrol Exemplar

This SAND report summarizes work supported by an Engineering Sciences Research Foundation (ESRF) Lab Directed Research and Development (LDRD) project entitled “Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials.” This SAND report is written in two parts with Part 1 discusses recrystallization of our explosive exemplar and Part 2 summarizing our work with recrystallization of resveratrol. We have studied resveratrol recrystallization with a multiscale approach combining experiments, modeling and simulation. At the single crystal scale, microscopy experiments illuminate crystal time-dependent growth rates using advanced image analysis. Bench scale experiments were carried out to look at growth of multiple particles in a small reactor creating thousands of particles and analyzing the results with microscopy and μCT. For the modeling we combine kinetic Monte Carlo (kMC) models with subscale information from density functional theory (DFT) or molecular dynamics. This work is discussed in Part 1 and can also be found in a paper from the project discussing a coarse-grained kMC model specifically developed for resveratrol. For well-mixed systems, we have population balance equations (PBE) linked with species mass conservation forming a set of ordinary differential equations that can be solved quickly. For more complicated geometries, such as the vat crystallization used throughout the complex, a coupled computational fluid dynamic (CFD)/PBE method was developed to account for gradients in temperature and concentration and differences in crystallization rates throughout the domain. These simulations are more complex and require high performance computing. We present results for two cases: 5% seed fast cool with parameters fit to the well-mixed case and 5% seed slow cool using the same parameters. We show reasonable agreement with experiments though are particles are significantly larger than the experiments.

36 MATERIALS SCIENCE↗

NASA NTRS1996

A Simulated Spectrum of Convectively Generated Gravity Waves: Propagation from the Tropopause to the Mesopause and Effects on the Middle Atmosphere

This work evaluates the interaction of a simulated spectrum of convectively generated gravity waves with realistic middle atmosphere mean winds. The wave spectrum is derived from the nonlinear convection model described by Alexander et al. [1995] that simulated a two-dimensional midlatitude squall line. This spectrum becomes input to a linear ray tracing model for evaluation of wave propagation as a function of height through climatological background wind and buoyancy frequency profiles. The energy defined by the spectrum as a function of wavenumber and frequency is distributed spatially and temporally into wave packets for the purpose of estimating wave amplitudes at the lower boundary of the ray tracing model. A wavelet analysis provides an estimate of these wave packet widths in space and time. Without this redistribution of energies into wave packets the Fourier analysis alone inaccurately assumes the energy is evenly distributed throughout the storm model domain. The growth with height of wave amplitudes is derived from wave action flux conservation coupled to a convective instability saturation condition. Mean flow accelerations and wave energy dissipation profiles are derived from this analysis and compared to parameterized estimates of gravity wave forcing, providing a measure of the importance of the storm source to global gravity wave forcing. The results suggest that a single large convective storm system like the simulated squall line could provide a significant fraction of the zonal mean gravity wave forcing at some levels, particularly in the mesosphere. The vertical distributions of mean flow acceleration and energy dissipation do not much resemble the parameterized profiles in form because of the peculiarities of the spectral properties of the waves from the storm source. The ray tracing model developed herein provides a tool for examining the role of convectively generated waves in middle atmosphere physics.

Alexander, M. Joan↗

DOE OSTI2014

Excited Baryon Structure Using KY Exclusive Reactions with CLAS12

Studying excited nucleon structure via exclusive KY electroproduction will be an important tool for exploring the non-perturbative strong interaction. Electrocouplings for low-lying N? states (<1.7 GeV) have been determined from analyses of CLAS ?N and ??N data. This work made clear that consistency of independent analyses of exclusive channels with different couplings and non-resonant contributions is essential to have confidence in the extracted results. In terms of hadronic coupling, most high-lying N? states preferentially decay through the ??N channel instead of ?N. Data from the KY channels will therefore be critical to provide an independent analysis to compare the extracted electrocouplings for the high-lying N? states against those determined from the ??N channel from an already approved CLAS12 12-GeV experiment. A new experiment that will focus on N??KY decays using CLAS12 at JLab will be discussed that will measure differential cross sections to be used as input to extract the ?vNN? transition form factors for the most prominent N? states in the range of invariant energy W from 1.6 to 3~GeV in the virtually unexplored domain of momentum transfers Q2 up to 12~GeV2.

Carman, Daniel↗