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At least 109 records · Page 6

Fostering a Guiding Multiscale Model for the Development of Advanced MgB 2 Hydrogen Storage Materials (Final Technical Report)

Project Goal and Objective. The demand for energy and for an upgraded energy infrastructure has steadily grown, as have the needs for energy independence and alternatives to our reliance on petroleum. Hydrogen is considered the most viable fuels for wide-scale implementation in the near future as it is less-polluting, non-toxic, and has more stored energy than petroleum. It is envisioned that hydrogen can eventually become the prime energy carrier, integrating the transportation, grid, and chemical sectors in a way that improves resiliency, diversifies feedstocks, and affords new economic opportunities. A key remaining challenge is the development materials with enhanced gravimetric and volumetric hydrogen storage capacities that offer a higher performance than compressed gas. These materials would eliminate the need for large-scale compression, thereby dramatically reducing the footprint and cost of gas storage. The high gravimetric and volumetric hydrogen capacities of complex hydrides has prompted an intensive investigation of the potential of this class of materials as hydrogen storage media over the past 25 years. Among the many complex hydrides that have been explored, magnesium borohydride, Mg(BH 4 ) 2 , has been found to possess the best combination of practical thermodynamic properties. These include a gravimetric H 2 density of 14.9 wt% H 2 and thermodynamics for the dehydrogenation of Mg(BH 4 ) 2 to MgB 2 (equation 1) (ΔH° = 39 kJ/mol H 2 , ΔS = 112 J/K mol H 2 ) which lie in the narrow window required Mg(BH 4 ) 2 $\Leftrightarrow$ MgB 2 + 4 H 2 (1) for reversibility under moderate pressure and temperature. However, overcoming the extremely slow kinetics of the reversible release of hydrogen by this material in the solid state is a daunting challenge. At temperatures greater than 400 °C, the borohydride releases up to 14 wt% hydrogen giving MgB 2 . We discovered that the direct re-hydrogenation of MgB 2 to Mg(BH 4 ) 2 can be accomplished under 950 bar H 2 at 400 °C. While this demonstrated that complete reversibility can be achieved, the conditions employed are far too extreme for commercial hydrogen storage applications. More recently, we found through US DOE funded research projects (EERE HyMARC and HySCOR), that hydrogen cycling, can be accomplish at much milder conditions upon modification of the borohydride or boride. Guided by these discoveries these discoveries, the objective of this research project was to obtain key information that will enable the development of a model of reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 . The ultimate goal of our efforts is to attain a model of this transformation that can be utilized to accelerate development further advanced materials. This project directly follows on discoveries that were made over the course of a US DOE, EERE HyMARC project that was focused on improvement of the hydrogen cycling kinetics of modified MgB 2 . We found that that mechanical milling with graphene results the desired, pronounced kinetic enhancement. The dramatic lowering of the conditions required for the hydrogenation of MgB 2 is a significant step towards overcoming its chemical inertness allowing its development as a practical onboard hydrogen storage material. However, the exact nature of the modification(s) of MgB 2 that is responsible for its activation towards hydrogenation is completely unknown. This situation is not unique, as efforts to develop hydrogen storage materials typically have a narrow focus rather than a comprehensive approach that takes atomic level bonding and structure; molecular dynamics; long range, nano- and mesoscale-structure and their interconnection all into account. The goal of this project was the development of a comprehensive, multi-scale computational model of reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 that can be utilized for development of higher performance versions of the modified material. Development of the model requires determination of: 1) the bulk, nano-scale, and meso-scale structural changes occurring at elevated pressure following mechano-chemical modification of MgB 2 ; 2) the reaction pathway of the reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 ; 3) the effect of elevated pressure and mechano-chemical modification on the chemical reaction pathways; 4) the interactions at solid-gas interfaces; and particle surfaces; and 5) the kinetics and thermodynamic parameters associated with each step of the hydrogenation reaction pathway. This investigation required advanced techniques as preliminary, standard XRD, 11 B NMR, and FTIR analysis showed no signs of material modification. In order to gain this level of understanding of modified MgB 2 , required the teaming of a diverse group of experts and state-of-the art experimental capabilities at the University of Hawaii at Manoa (UHM) and collaborating National Laboratories: Craig Jensen , Department of Chemistry (PI and Project Director), solid state, solution, and high pressure NMR spectroscopy; solid-state synthesis; and high pressure hydrogenation (collaboration with SNL); Godwin Severa , Hawaii Natural Energy Institute (co-PI) calorimetry; infrared and Raman spectroscopy (collaboration with NREL); Dera , high pressure X-ray diffraction including in situ experiments (collaboration with ANL); Hope Ishii , Hawaii Institute of Geophysics electron microscopy investigations (collaboration with LBNL); and Joe Brown , Mechanical Engineering , material electronic structure and electric field effects.

08 HYDROGEN↗

Edge Pushing is Equivalent to Vertex Elimination for Computing Hessians

We prove the equivalence of two different Hessian evaluation algorithms in AD. The first is the Edge Pushing algorithm of Gower and Mello, which may be viewed as a second order Reverse mode algorithm for computing the Hessian. In earlier work, we have derived the Edge Pushing algorithm by exploiting a Reverse mode invariant based on the concept of live variables in compiler theory. The second algorithm is based on eliminating vertices in a computational graph of the gradient, in which intermediate variables are successively eliminated from the graph, and the weights of the edges are updated suitably. We prove that if the vertices are eliminated in a reverse topological order while preserving symmetry in the computational graph of the gradient, then the Vertex Elimination algorithm and the Edge Pushing algorithm perform identical computations. In this sense, the two algorithms are equivalent. This insight that unifies two seemingly disparate approaches to Hessian computations could lead to improved algorithms and implementations for computing Hessians. Read More: http://epubs.siam.org/doi/10.1137/1.9781611974690.ch11

Wang, Mu↗

Phase-space sensitivity (weight functions) of 3 MeV proton diagnostics

Abstract The weight function W ( X ) is a diagnostic sensitivity to phase-space variables X that relates the measured signal C to the distribution function F ( X ) through the equation C = ∫ W ( X ) F ( X ) d X . In the present work, an algorithm to calculate W for a diagnostic that measures 3 MeV protons produced in d(d,p)t fusion reactions between a fast ion and a thermal deuteron is developed. The emitted protons escape the tokamak on curved orbits and are detected. These curved orbits constitute effective diagnostic ‘sightlines’. The presented algorithm accounts for the complications associated with these curved sightlines. An initial calculation of time-reversed proton orbits computes effective solid angles and sightlines for the relevant range of incident proton velocity vectors. These precomputed orbits are then used within the framework of FIDASIM (2020 Plasma Phys. Cont. Fusion 62 105008) to calculate the reactivity averaged over the thermal distribution of the ‘target’ deuterons and the probability that a fast ion of specified energy and pitch has a gyroangle that is consistent with the kinematic equations along each of the sightlines. Comparisons with analytic formulas and with independent calculations for the Mega Amp Spherical Tokamak 3 MeV proton diagnostic verify the algorithm.

Physics↗

Probabilistic structure of the geodynamo

One of the most intriguing features of Earth's axial magnetic dipole field, well known from the geological record, is its occasional and unpredictable reversal of polarity. Understanding the phenomenon is rendered very difficult by the highly nonlinear nature of the underlying magnetohydrodynamic problem. Numerical simulations of the liquid outer core, where regeneration occurs, are only able to model conditions that are far from Earth-like. On the analytical front, the situation is not much better; basic calculations, such as relating the average rate of reversals to various core parameters, have apparently been intractable. Here, we present a framework for solving such problems. Starting with the magnetic induction equation, we show that by considering its sources to be stochastic processes with fairly general properties, we can derive a differential equation for the joint probability distribution of the dominant toroidal and poloidal modes. This can be simplified to a Fokker-Planck equation and, with the help of an adiabatic approximation, reduced even further to an equation for the dipole amplitude alone. From these equations various quantities related to the magnetic field, including the average reversal rate, field strength, and time to complete a reversal, can be computed as functions of a small number of numerical parameters. As a result, these parameters in turn can be computed from physical considerations or constrained by paleomagnetic, numerical, and experimental data.

58 GEOSCIENCES↗

Final Scientific/Technical Report

A variety of calcifying organisms produce a transient or metastable amorphous calcium carbonate (ACC) precursor phase that is assembled and subsequently transformed into a crystalline biomineral, typically calcite or aragonite. The complex shapes, hierarchical structures, and unique physical properties of the biominerals that result from this calcification pathway have stimulated interest in adapting these concepts for the design and creation of bio-inspired functional materials in the laboratory. ACC also forms as a reactive precursor in diverse inorganic systems and is likely to play a much broader role in calcium carbonate formation. Knowledge of the structure, composition, and behavior of this metastable phase is critical for establishing a structural and mechanistic framework for calcium carbonate formation and its role in biogeochemical processes, including carbon cycling. Minor additives, such as magnesium, phosphorus, and organic macromolecules, are known to play important roles in controlling ACC stability, transformation kinetics, and selection of final crystalline polymorph. Molecular water also occurs in many types of ACC and is thought to play a structural role in its stability and transformation behavior. One of the major challenges that remain unresolved is identification of the structural basis for the role of these minor additives and molecular water. The absence of long-range order in ACC, and other amorphous phases, has posed a challenge for study by techniques commonly used for crystalline solids. Preliminary studies in our group show that the combination of two techniques, synchrotron X-ray-based pair distribution function (PDF) analysis and nuclear magnetic resonance (NMR) spectroscopy can provide entirely new insight to structural properties of synthetic ACC over length scales that are most relevant for understanding its transformation properties. Building on preliminary experiments, we propose a systematic study of synthesis, structure, and transformation behavior in abiotic systems. The work will specifically address the influence of phosphate as a minor additive. PDF analysis will utilize total X-ray scattering data collected at synchrotron facilities optimized for this method and will provide direct characterization of the short- and intermediate-range structure of ACC synthesized under controlled conditions. Parallel computational work using reverse Monte Carlo methods will allow structural models to be constructed for a more complete analysis of PDF results. NMR spectroscopy, using a variety of single- and double-resonance techniques, will provide information on H and CO3 components, including dynamical properties, and their relationship to stabilizing additives. PDF and NMR results will be complemented by parallel studies using X-ray absorption and FT-IR spectroscopy to allow direct comparison to previous studies. These techniques will be used to follow the transformation of different ACC samples, with specific additives, to crystalline phases under controlled condition (e.g., relative humidity). This work will provide the structural and mechanistic basis for understanding ACC stability, its transformation behavior, and the factors that govern polymorph selection. This new insight will directly benefit researchers in diverse fields, as well as adding to the framework of knowledge for understanding and controlling calcium carbonate formation in natural and engineered systems.

58 GEOSCIENCES↗

Three-Dimensional Microwave Imaging of Detonation Fronts

Microwave signals provide high penetration and favorable resolution in high-explosive materials, and as a result microwave interferometry has previously been studied for the characterization of propagating detonation fronts during explosive events. This work expands on previous 1-dimensional experimental work by investigating the feasibility of detonation front imaging using a non-iterative time reversal algorithm. The results of this computational study indicate that microwave time reversal imaging can successfully resolve the shape and location of detonation fronts within the interior of high explosive materials. These results pave the way for the development of a new microwave-based diagnostic that will help to answer important questions related to HE properties.

42 ENGINEERING↗

Ionospheric and satellite observations for studying the dynamic behavior of typhoons and the detection of severe storms and tsunamis

Atmospheric acoustic-gravity waves associated with severe thunderstorms, tornadoes, typhoons (hurricanes) and tsunamis can be studied through the coupling between the ionosphere and the troposphere. Reverse ray tracing computations of acoustic-gravity waves observed by an ionospheric Doppler sounder array show that wave sources are in the nearby storm systems and that the waves are excited prior to the storms. Results show that ionospheric observations, together with satellite observations, can contribute to the understanding of the dynamical behavior of typhoons, severe storms and tsunamis.

Hung, R. J.↗

Case studies of gravity waves associated with isolated tornadic storms on January 13, 1976

Penetrative convection, thunderstorms, squall lines, etc., all generate atmospheric gravity waves which can be observed by a ground-based ionospheric Doppler sounder array. Sources of these waves can be determined from reverse ray tracing computations. Case studies of gravity waves associated with isolated tornadic storms on January 13, 1976 were summarized to establish the minimum data sampling time required for correct spectral analysis and ray tracing computations. It was concluded that the data sampling time can be reduced to two to three times the wave period while still obtaining a reasonably good power spectral density. It was also demonstrated that the data sampling time can be reduced to two to three times the time delay of the wave arrival between two station pairs while still obtaining a justifiably good cross-spectral analysis. Computed source locations of the observed gravity waves are compared with conventional and satellite meteorological data.

Hung, R. J.↗

Off-design computer code for calculating the aerodynamic performance of axial-flow fans and compressors

An off-design axial-flow compressor code is presented and is available from COSMIC for predicting the aerodynamic performance maps of fans and compressors. Steady axisymmetric flow is assumed and the aerodynamic solution reduces to solving the two-dimensional flow field in the meridional plane. A streamline curvature method is used for calculating this flow-field outside the blade rows. This code allows for bleed flows and the first five stators can be reset for each rotational speed, capabilities which are necessary for large multistage compressors. The accuracy of the off-design performance predictions depend upon the validity of the flow loss and deviation correlation models. These empirical correlations for the flow loss and deviation are used to model the real flow effects and the off-design code will compute through small reverse flow regions. The input to this off-design code is fully described and a user's example case for a two-stage fan is included with complete input and output data sets. Also, a comparison of the off-design code predictions with experimental data is included which generally shows good agreement.

Schmidt, James F.↗

Computation of unsteady turbulent boundary layers with flow reversal and evaluation of two separate turbulence models

A procedure which solves the governing boundary layer equations within Keller's box method was developed for calculating unsteady laminar flows with flow reversal. This method is extended to turbulent boundary layers with flow reversal. Test cases are used to investigate the proposition that unsteady turbulent boundary layers also remain free of singularities. Turbulent flow calculations are performed. The governing equations for both models are solved. As in laminar flows, the unsteady turbulent boundary layers are free from singularities, but there is a clear indication of rapid thickening of the boundary layer with increasing flow reversal. Predictions of both turbulence models are the same for all practical purposes.

Cebeci, T.↗

Shear reflectivity compensation in full-waveform inversion using least-squares reverse-time migration

SUMMARY The computational cost of elastic-waveform inversion is too high for inverting PP reflections, while using acoustic full-waveform inversion (FWI) is inaccurate because it does not depend on the shear modulus/velocity/impedance that affects elastic PP wavefield amplitudes. To solve this problem, we develop a waveform inversion method that uses acoustic least-squares reverse-time migration (LSRTM) to compensate the shear reflectivity for acoustic FWI. Our method is based on the quasi-elastic-wave equation developed by Chapman et al. (2014). The quasi-elastic-wave equation uses a linearized acoustic-wave equation with shear modulus μ as a virtual source to correct the acoustic PP wavefield amplitudes toward elastic ones. Our waveform inversion method inverts for elastic parameters by minimizing the L2 norm of the difference between recorded and predicted PP reflections modelled using the quasi-elastic-wave equation. Numerical tests on synthetic and field data show that our method can properly handle the amplitudes of elastic PP reflections and provides an accurate estimate of the P- and S-wave velocities/impedances and, in some cases, the density. The method does not need the computationally expensive numerical solution to the elastic-wave equation. It also gives a better estimate of elastic parameters than a pure LSRTM method for elastic PP reflections.

Feng, Zongcai↗

Using Graph Coloring to Compute Total Derivatives More Efficiently in OpenMDAO

When they are applicable, gradient based optimization algorithms are the most efficient way to solve design optimization problems. Although gradient based methods are generally efficient, they can be made significantly more so through the usage of analytic techniques to compute the necessary total derivatives. The traditional forward (direct) and reverse (adjoint) analytic techniques have computational costs that scale linearly with the number of design variables and the number of constraints, respectively. In this work, we present an application of a graph coloring algorithm to the analytic techniques for computing total derivative Jacobians in order to achieve much better computational scaling than the pure analytic methods can provide alone. A detailed theoretical explanation of how coloring algorithms interact with analytic derivative methods is presented that illustrates specific types of sparsity patterns that must be present in total derivative Jacobians in order for this coloring technique to be effective. The new technique has been implemented as a feature in the OpenMDAO framework and the implementation is demonstrated on two example problems. The performance on the example problems up to 50% reduction in compute cost for optimizations with bi-directional coloring compared to traditional constraint aggregation. Additionally, the results show how coloring technique alleviates some of the numerical difficulties that constraint aggregation can cause, leading to the ability to solve larger problems. It is expected that the new method will have wide applicability to multidisciplinary optimization problems, and that its availability in OpenMDAO will offer significant computational savings for users without the need for them to implement the coloring algorithm themselves.

Trajectory↗

Computational Study of the CC3 Impeller and Vaneless Diffuser Experiment

Centrifugal compressors are compatible with the low exit corrected flows found in the high pressure compressor of turboshaft engines and may play an increasing role in turbofan engines as engine overall pressure ratios increase. Centrifugal compressor stages are difficult to model accurately with RANS CFD solvers. A computational study of the CC3 centrifugal impeller in its vaneless diffuser configuration was undertaken as part of an effort to understand potential causes of RANS CFD mis-prediction in these types of geometries. Three steady, periodic cases of the impeller and diffuser were modeled using the TURBO Parallel Version 4 code: 1) a k-epsilon turbulence model computation on a 6.8 million point grid using wall functions, 2) a k-epsilon turbulence model computation on a 14 million point grid integrating to the wall, and 3) a k-omega turbulence model computation on the 14 million point grid integrating to the wall. It was found that all three cases compared favorably to data from inlet to impeller trailing edge, but the k-epsilon and k-omega computations had disparate results beyond the trailing edge and into the vaneless diffuser. A large region of reversed flow was observed in the k-epsilon computations which extended from 70% to 100% span at the exit rating plane, whereas the k-omega computation had reversed flow from 95% to 100% span. Compared to experimental data at near-peak-efficiency, the reversed flow region in the k-epsilon case resulted in an under-prediction in adiabatic efficiency of 8.3 points, whereas the k-omega case was 1.2 points lower in efficiency.

Kulkarni, Sameer↗

Computational Study of the CC3 Impeller and Vaneless Diffuser Experiment

Centrifugal compressors are compatible with the low exit corrected flows found in the high pressure compressor of turboshaft engines and may play an increasing role in turbofan engines as engine overall pressure ratios increase. Centrifugal compressor stages are difficult to model accurately with RANS CFD solvers. A computational study of the CC3 centrifugal impeller in its vaneless diffuser configuration was undertaken as part of an effort to understand potential causes of RANS CFD mis-prediction in these types of geometries. Three steady, periodic cases of the impeller and diffuser were modeled using the TURBO Parallel Version 4 code: (1) a k-ε turbulence model computation on a 6.8 million point grid using wall functions, (2) a k-ε turbulence model computation on a 14 million point grid integrating to the wall, and (3) a k-ω turbulence model computation on the 14 million point grid integrating to the wall. It was found that all three cases compared favorably to data from inlet to impeller trailing edge, but the k-ε and k-ω computations had disparate results beyond the trailing edge and into the vaneless diffuser. A large region of reversed flow was observed in the k-ε computations which extended from 70 to 100 percent span at the exit rating plane, whereas the k-ω computation had reversed flow from 95 to 100 percent span. Compared to experimental data at near-peak-efficiency, the reversed flow region in the k-ε case resulted in an underprediction in adiabatic efficiency of 8.3 points, whereas the k-ω case was 1.2 points lower in efficiency.

Kulkarni, Sameer↗

Impact of large-scale effects on mass transfer and concentration polarization in Reverse Osmosis membrane systems

Here, we present well-resolved computational fluid dynamics simulations of a large-scale reverse osmosis membrane-spacer configuration (1 m). Our computational model solves the flow and transport equations with variable solute-dependent properties. We utilize a high resolution computational mesh to resolve all relevant length scales associated with spacer-induced mixing and thin concentration boundary layers. An important contribution of this work is the development of a modified mass-transfer correlation that accounts for the development of the concentration boundary layer along the channel. A set of 2D axisymmetric simulations were performed for a spiral wound module layer with varying cross-flow conditions and spacer diameters which indicate a significant entrance length effect for concentration profile development at lower flow rates while mixing effects dominate at higher flow rates. The mass-transfer correlations at higher flow rates compare well with published correlations while a surrogate model for Sherwood number was obtained that depends on an additional similarity variable that accounted for entrance length effects at lower flow rates. Finally, a large-scale membrane-spacer design relevant to high-pressure reverse osmosis is studied with a non-uniform arrangement of spacers, which indicate a substantial saving in pressure drop (~40%) compared to traditional uniformly spaced pattern with minor variations (~2%) in concentration polarization, product water quality (~1%) and water recovery (~7%) compared to a uniform spacer pattern.

97 MATHEMATICS AND COMPUTING↗

Advanced Applications of Adifor 3.0 for Efficient Calculation of First-and Second-Order CFD Sensitivity Derivatives

This final report will document the accomplishments of the work of this project. 1) The incremental-iterative (II) form of the reverse-mode (adjoint) method for computing first-order (FO) aerodynamic sensitivity derivatives (SDs) has been successfully implemented and tested in a 2D CFD code (called ANSERS) using the reverse-mode capability of ADIFOR 3.0. These preceding results compared very well with similar SDS computed via a black-box (BB) application of the reverse-mode capability of ADIFOR 3.0, and also with similar SDs calculated via the method of finite differences. 2) Second-order (SO) SDs have been implemented in the 2D ASNWERS code using the very efficient strategy that was originally proposed (but not previously tested) of Reference 3, Appendix A. Furthermore, these SO SOs have been validated for accuracy and computational efficiency. 3) Studies were conducted in Quasi-1D and 2D concerning the smoothness (or lack of smoothness) of the FO and SO SD's for flows with shock waves. The phenomenon is documented in the publications of this study (listed subsequently), however, the specific numerical mechanism which is responsible for this unsmoothness phenomenon was not discovered. 4) The FO and SO derivatives for Quasi-1D and 2D flows were applied to predict aerodynamic design uncertainties, and were also applied in robust design optimization studies.

Taylor, Arthur C., III↗

Computational Fluid Dynamics Modeling and Verification of a Submersible Pump-Turbine Runner: Preprint

An innovative reversible pump-turbine runner with a 180-degree flow direction reversal has been designed and optimized using Computational Fluid Dynamics (CFD) modeling. The reversible pump-turbine configuration provides a cost-effective means of achieving adequate submergence below tailwater, thereby permitting higher-speed turbine and generator operation and reduced equipment size. Results from CFD modeling and analysis of the hydraulics and runner design are presented. The benchmarks for these parameters are the performance parameters of conventional pump-turbines with scroll-case turbine inlets. The model efficiencies were independently verified, and a sensitivity analysis of the results is presented. The results do not reveal a region of pump instability that is characteristic of pumps and pump-turbines with scroll cases. CFD modeling and analysis of the hydraulics and runner design are presented. The benchmarks for these parameters are the performance parameters of conventional pump-turbines with scroll-case turbine inlets. The model efficiencies were independently verified, and a sensitivity analysis of the results is presented. The results do not reveal a region of pump instability that is characteristic of pumps and pump-turbines with scroll cases.

13 HYDRO ENERGY↗

Automatic differentiation as a tool in engineering design

Automatic Differentiation (AD) is a tool that systematically implements the chain rule of differentiation to obtain the derivatives of functions calculated by computer programs. AD is assessed as a tool for engineering design. The forward and reverse modes of AD, their computing requirements, as well as approaches to implementing AD are discussed. The application of two different tools to two medium-size structural analysis problems to generate sensitivity information typically necessary in an optimization or design situation is also discussed. The observation is made that AD is to be preferred to finite differencing in most cases, as long as sufficient computer storage is available; in some instances, AD may be the alternative to consider in lieu of analytical sensitivity analysis.

Barthelemy, Jean-Francois↗