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TH-EF-BRB-09: Total Body Irradiation with Uniform MU and Modulated Arc Segments, UMMS-TBI

Purpose: To test a novel total body irradiation (TBI) system using conformal partial arc with patient lying on the stationary couch which is biologically equivalent to a moving couch TBI. This improves the scanning field TBI, which is previously presented. Methods: The Uniform MU Modulated arc Segments TBI or UMMS-TBI scans the treatment plane with a constant machine dose rate and a constant gantry rotation speed. A dynamic MLC pattern which moves while gantry rotates has been designed so that the treatment field moves same distance at the treatment plane per each gantry angle, while maintaining same treatment field size (34cm) at the plane. Dose across the plane varies due to the geometric differences including the distance from the source to a point of interest and the different attenuation from the slanted depth which changes the effective depth. Beam intensity is modulated to correct the dose variation across the plane by assigning the number of gantry angles inversely proportional to the uncorrected dose. Results: Measured dose and calculated dose matched within 1 % for central axis and 3% for off axis for various patient scenarios. Dose from different distance does not follow the inverse square relation as it is predicted from calculation. Dose uniformity better than 5% across 180 cm at 10cm depth is achieved by moving the gantry from −55 to +55 deg. Total treatment time for 2 Gy AP/PA fields is 40–50 minutes excluding patient set up time, at the machine dose rate of 200 MU/min. Conclusion: This novel technique, yet accurate but easy to implement enables TBI treatment in a small treatment room with less program development preparation than other techniques. The VMAT function of treatment delivery is not required to modulate beams. One delivery pattern can be used for different patients by changing the monitor units.

60 APPLIED LIFE SCIENCES↗

Initial study on cross section generation requirements for a PBR equilibrium core

A Serpent model of the HTR-PM equilibrium core was developed for use in cross section prepa-ration studies in order to guide methods development for the Griffin reactor multiphysics applica-tion. The model includes detailed isotopics for 10 distinct pebble burnup groups in 126 core zoneswith unique fuel and moderator temperatures obtained from a coupled neutronics-thermal-fluidsequilibrium core calculation using Griffin-Pronghorn. A sensitivity study of the fuel and mod-erator temperatures for various core regions was performed with the MOOSE stochastic tools.The results show that the uncertainties are, not unexpectedly, dominated by the value of the fluidtemperature and that the power level, heat transfer coefficient and effective conduction to neigh-boring pebbles and fluid constitute, at best, second order effects. The temperature uncertaintyrange varies from 28 K to 57 K at the core entry and exit planes, respectively, but these val-ues are probably higher. We still have to quantify the significance of these uncertainties in thepreparation of cross sections, which will be postponed for future work. In addition, we verifythat the single effective pebble approach works well for the preparation of region averaged crosssections in the infinite domain approximation. Nevertheless, there are significant discrepanciesin the cross sections when compared to the multi-pebble model. This could affect the predictionof peak values and in the depletion calculation. We conclude that is highly desirable for futurestudies with Griffin to be able to handle both the ?effective? pebble approximation and the multi-pebble approach for the various pebble burnup groups. This enables Griffin users the flexibilityto perform higher-fidelity studies. Finally, we initiate the preparation of cross sections for variouscore regions from the full core Serpent reference model. We quantify the differences in 26 groupcross sections from infinite domain models. These reference cross sections will serve to validatethe double heterogeneity, self-shielding, and spectrum-correction methods in Griffin.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Development and optimization of a beam shaper device for a mobile dedicated IOERT accelerator

Purpose: The aim of this study was to design and build a prototype beam shaper to be used on a dedicated mobile accelerator that protects organs at risk within the radiation field and conforms the beam to the target geometry during intraoperative electron radiotherapy (IOERT). A dosimetric characterization of the beam shaper device was performed based on Monte Carlo (MC) simulations, as well as experimental data, at different energies, field sizes, and source to skin distances. Methods: A mobile light intraoperative accelerator (LIAC{sup Registered-Sign }, Sordina, Italy) was used. The design of the beam shaper prototype was based on MC simulations (BEAMnrc/OMEGA and DOSXYZnrc code) for a selection of materials and thicknesses, as well as for dosimetric characterization. Percentage depth dose (PDD) and profile measurements were performed using a p-type silicon diode and a commercial water phantom, while output factors were measured using a PinPoint ion chamber in a PMMA phantom. Planar doses in planes of interest were carried out using radiochromic films (Gafchromic{sup TM} EBT and EBT2) in PMMA and in a Solid Water{sup Registered-Sign} phantom. Several experimental set-ups were investigated with the beam shaper device fixed on the top of the phantom, varying both the short side of the rectangular field and the air gap between the device and the phantom surface, simulating the clinical situation. The output factors (OFs) were determined using different geometrical set-ups and energies. Results: The beam shaper prototype consists of four blades sliding alongside each other and mounted on a special support at the end of the 10 cm diameter PMMA circular applicator. Each blade is made of an upper layer of 2.6 cm of Teflon{sup Registered-Sign} and a lower layer of 8 mm of stainless steel. All rectangles inscribed in a 5 cm diameter can be achieved in addition to any 'squircle-shaped' field. When one side of the rectangular field is held constant and the second side is reduced, both R{sub 50} and R{sub max} move towards the phantom surface. Comparing the PDDs obtained with the 5 cm circular applicator and with a 4.4 Multiplication-Sign 4.4 cm{sup 2} square field (that is the equivalent square of the 5 cm circular field) obtained with the beam shaper, a different behavior was observed in the region extending from the surface to a depth of 50% of the maximum dose. Isodoses measured for rectangular fields used for clinical cases (i.e., 4 Multiplication-Sign 9 cm{sup 2} 8 MeV) are shown, with different air gaps. For each energy investigated, the normalized OFs slowly increase, when the length of the side decreases down to about 4 cm, and then rapidly decreases for smaller field widths. MC simulation showed an excellent agreement with experimental data (<2%). Conclusions: The beam shaper device is able to provide square/rectangular/squircle fields with adequate dose homogeneity for mobile dedicated accelerators, thus allowing conformal treatment with IOERT. Monte Carlo simulation can be a very useful tool to simulate any clinical set up and can be used to create a data set to calculate MUs, thereby increasing the accuracy of the delivered dose during IOERT procedures.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Fundamental Understanding of the Interaction of Acid Gases with CeO 2 : From Surface Science to Practical Catalysis

Acid gases including CO 2 , SO 2 , and NO x are ubiquitous in large-scale energy applications including heterogeneous catalysis. The adverse environmental and health effects of these acid gases have resulted in high interest in the research and development of technologies to remove or convert these acid gases. The main challenge for the development of these technologies is to develop catalysts that are highly efficient, stable, and cost-effective, and many catalysts have been reported in this regard. CeO 2 and CeO 2 -based catalysts have gained prominence in the removal and conversion of CO 2 , SO 2 , and NO x because of their structural robustness and redox and acid–base properties. In this article, we provide a brief overview of the application of CeO 2 and CeO 2 -based catalysts for the removal of CO 2 , SO 2 , and NO x gases with an emphasis on the fundamental understanding of the interactions of these acid gases with CeO 2 . The studies summarized in this review range from surface science using single crystals and thin films with precise crystallographic planes to practical catalysis applications of nanocrystalline and polycrystalline CeO 2 materials with defects and dopants. After an introduction to the properties of CeO 2 surfaces, their catalytic properties for conversions of different acid gases are reviewed and discussed. Lastly, we find that the surface atomic structure, oxygen vacancies, and surface acid–base properties of CeO 2 play vital roles in the surface chemistry and structure evolution during the interactions of acid gases with CeO 2 and CeO 2 -based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structure and Orientation of Molecular Wires Embedded in Ultrathin Silica Membrane for Artificial Photosynthesis Elucidated by Polarized FT-IRRAS

Surface sensitive infrared spectroscopic methods are employed for elucidating the structure and orientation of charge conducting molecular wires of type oligo(p-phenylenevinylene) covalently anchored on an ultrathin planar Co oxide catalyst surface and embedded in a few nanometer thick amorphous silica membrane. Comparison of polarized FT-IRRAS with nonpolarized grazing angle ATR FT-IR spectra of nanolayer samples supported on a flat Pt surface and transmission spectra of powder samples showed distinct intensity differences for molecular in-plane and out-of-plane modes that reveal the spatial orientation with respect to the oxide surface. All observations support an upright orientation of the molecular wire axis, which is further confirmed by comparison with IRRAS measurements of physisorbed, horizontally positioned wire molecules. The structural integrity of the molecules is maintained after embedding in the silica membrane by plasma-enhanced atomic layer deposition at 40 °C. The results provide the first spectroscopic evidence of perpendicular orientation of the wire molecules. The complementary surface sensitive infrared measurements by FT-IRRAS and grazing angle ATR FT-IR constitute a powerful approach for elucidating the structure and orientation of surface-anchored molecules and the integrity upon casting into oxide layers such as silica for developing artificial photosystems. Use of the nanolayer construct in IRRAS spectroelectrochemical cell configuration will enable in situ monitoring of the structural and orientation integrity of the silica embedded molecular wires under the sustained electron and proton flux conditions of photocatalytic operation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Verifying Ray Tracing Amplitude Methods for Global Magnetospheric Modeling

Abstract Ray tracing is a commonly used method for modeling the propagation of electromagnetic waves in Earth's magnetosphere. To apply ray tracing results to global models of wave‐particle interaction such as energetic electron scattering, it is useful to map the discrete rays to a volume filling mesh. However, some methods have inherent losses of energy from the wave source, or do not account for the full range of wave properties within a sample volume. We have developed and tested a 3D magnetospheric ray tracing code “MESHRAY” which resolves these issues. MESHRAY uses the conservation of Poynting flux through ray triplets with finite volume to determine the local field amplitudes. Electromagnetic wave energy density from all ray data points is mapped to a mesh and verified against the wave source power for energy conservation varying time step length, number of rays, and total time steps. We find that the method is self‐consistent and numerically robust. We further investigate whether the neglect of phase information and superposition has a significant impact on the accuracy of mapping wave intensity to a mesh. We find excellent agreement between the analytic solution for waves emitted by a line source in a plane‐stratified medium and an equivalent ray tracing solution. When phase information is excluded, ray tracing reproduces an average amplitude spread over regions of coherent constructive and destructive interference. This may be an important consideration for interpolating ray tracing results of longer wavelength waves such as magnetosonic, electromagnetic ion cyclotron, or ULF waves.

79 ASTRONOMY AND ASTROPHYSICS↗

Quantitative and high spatial resolution d{sub 33} measurement of piezoelectric bulk and thin films

A single beam laser interferometer based on a modified Mirau detection scheme with a vertical resolution of ∼5 pm was developed for localized d{sub 33} measurements on patterned piezoelectric films. The tool provides high spatial resolution (∼2 μm), essential for understanding scaling and processing effects in piezoelectric materials. This approach enables quantitative information on d{sub 33}, currently difficult in local measurement techniques such as piezoresponse force microscopy. The interferometer is built in a custom microscope and employs a phase lock-in technique in order to detect sub-Angstrom displacements. d{sub 33} measurements on single crystal 0.67PbMg{sub 0.33}Nb{sub 0.67}O{sub 3}-0.33PbTiO{sub 3} and bulk PbZrTiO{sub 3}-5A ceramics demonstrated agreement within <3% with measurements using a double beam laser interferometer. Substrate bending contributions to out-of-plane strain, observed in thin continuous PbZr{sub 0.52}Ti{sub 0.48}O{sub 3} films grown on Si substrates is reduced for electrode diameters smaller than 100 μm. Direct scanning across room temperature and 150 °C poled 5 μm and 10 μm features etched in 0.5 μm thick PbZr{sub 0.52}Ti{sub 0.48}O{sub 3} films doped with 1% Nb confirmed minimal substrate contributions to the effective d{sub 33,f}. Furthermore, enhanced d{sub 33,f} values were observed along the feature edges due to partial declamping from the substrate, thus validating the application of single beam interferometry on finely patterned electrodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

MOOSE Reactor Module: An Open-Source Capability for Meshing Nuclear Reactor Geometries

The U.S. Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has developed numerous physics solvers utilizing the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) framework for multiphysics reactor analysis. These solvers require input finite element meshes representing the discretized spatial domain. Typically, reactor analysts turn to licensed tools for the creation of reactor geometry meshes. Recently, open-source functionality has been added to the MOOSE framework to mesh common reactor geometries and improve MOOSE-based nuclear reactor application user workflows. The new functionality is primarily contained in the new Reactor module of MOOSE and includes support for hexagonal pins, assemblies, and cores, extended Cartesian geometry support, options for modeling static and rotating control drums within a hexagonal assembly, core periphery triangulation, and automatic tagging of pin, assembly, plane, and depletion regions for easier post processing of physics results. A set of reactor geometry mesh builder objects further streamlines the construction of hexagonal and Cartesian cores and allows mapping of materials to regions during mesh generation. The meshes produced with the MOOSE Reactor module may be used directly within MOOSE-based applications or exported as Exodus II files for use in other finite element solvers. The tools have been demonstrated and verified using a variety of NEAMS physics solvers on a range of reactor applications, including a sodium-cooled fast reactor core analysis using Griffin, a fast reactor assembly thermal deformation analysis using MOOSE Tensor Mechanics, and a heat pipe–cooled microreactor coupled analysis using Griffin, Bison, and Sockeye. MOOSE’s Reactor module provides significant advantages compared to the use of external meshing tools when analyzing Cartesian and hexagonal reactor lattices using MOOSE-based applications: immediate accessibility (open-source) to the end user, low barrier to entry for new users, speed of mesh generation, volume preservation of meshed fuel pins, and simplification of analysis workflow when used in conjunction with MOOSE-based applications.

99 GENERAL AND MISCELLANEOUS↗

Strength and deformation of shocked diamond single crystals: Orientation dependence

Understanding and quantifying the strength or elastic limit of diamond single crystals is of considerable scientific and technological importance, and has been a subject of long standing theoretical and experimental interest. To examine the effect of crystalline anisotropy on strength and deformation of shocked diamond single crystals, plate impact experiments were conducted to measure wave profiles at various elastic impact stresses up to ~120 GPa along [110] and [111] crystal orientations. Using laser interferometry, particle velocity histories and shock velocities in the diamond samples were measured and were compared with similar measurements published previously for shock compression along the [100] direction. Wave profiles for all three orientations showed large elastic wave amplitudes followed by time-dependent inelastic deformation. From the measured wave profiles, the elastic limits were determined under well characterized uniaxial strain loading conditions. The measured elastic wave amplitudes for the [110] and [111] orientations were lower for higher elastic impact stress (stress attained for an elastic diamond response), consistent with the result reported previously for [100] diamond. The maximum resolved shear stress (MRSS) on the {111}<110> slip systems was determined for each orientation, revealing significant orientation dependence. The MRSS values for the [100] and [110] orientations (~33 GPa) are 25-30% of theoretical estimates; the MRSS value for the [111] orientation is significantly lower (~23 GPa). Our results demonstrate that the MRSS depends strongly on the stress component normal to the {111} planes or the resolved normal stress (RNS), suggesting that the RNS plays a key role in inhibiting the onset of inelastic deformation. Lower elastic wave amplitudes at higher peak stress and the effect of the RNS are inconsistent with typical dislocation slip mechanisms of inelastic deformation, suggesting instead an inelastic response characteristic of shocked brittle solids. The present results show that the elastic limit (or material strength) of diamond single crystals cannot be described using traditional isotropic approaches, and typical plasticity models cannot be used to describe the inelastic deformation of diamond. Analysis of the measured wave profiles beyond the elastic limit, including characterization of the peak state, requires numerical simulations that incorporate a time-dependent, anisotropic, inelastic deformation response. Development of such a material description for diamond is an important need.

36 MATERIALS SCIENCE↗

Multilayered YSZ/GZO films with greatly enhanced ionic conduction for low temperature solid oxide fuel cells

Strain confinement in heterostructured films significantly affects ionic conductivity of the electrolytes for solid oxide fuel cells based on a multi-layered design strategy. Nearly ideal tensile strain can be achieved by a dedicated manipulation of the lattice mismatch between adjacent layers and fine control of the layer thicknesses to minimize the formation of dislocations and thus to achieve optimized ionic conduction. This strategy was demonstrated by a model system of multilayered 8 mol%Y 2 O 3 stabilized ZrO 2 (YSZ) with Gd 2 Zr 2 O7 (GZO) films, which were epitaxially grown on Al 2 O 3 (0001) substrates by pulsed laser deposition (PLD) with the {111} planes of YSZ/GZO along the Al 2 O 3 [0 1 -1 0] direction. The tensile strain (3%) resulting from the lattice mismatch can be confined in individual YSZ layers with the formation of a coherent, dislocation-free interface upon the manipulation of the layer thickness below a critical value, e.g., down to 5 nm. The strained heterostructure displays a two order-of-magnitude increase in oxide-ion conductivity as compared with bulk YSZ, and a high ionic conductivity of 0.01 S cm -1 at 475 °C can be achieved, five times greater than that of Gd-doped ceria/zirconia. The approach of strain confinement by fine control of lattice mismatch and layer thickness represents a promising strategy in developing advanced electrolytes enabling the miniaturization of solid-state ionic devices that can be operated at low temperatures below 500 °C.

25 ENERGY STORAGE↗

A priori and a posteriori investigations for developing large eddy simulations of multi-species turbulent mixing under high-pressure conditions

A Direct Numerical Simulation (DNS) database was created representing mixing of species under high-pressure conditions. The configuration considered is that of a temporally evolving mixing layer. The database was examined and analyzed for the purpose of modeling some of the unclosed terms that appear in the Large Eddy Simulation (LES) equations. Several metrics are used to understand the LES modeling requirements. First, a statistical analysis of the DNS-database large-scale flow structures was performed to provide a metric for probing the accuracy of the proposed LES models as the flow fields obtained from accurate LESs should contain structures of morphology statistically similar to those observed in the filtered-and-coarsened DNS (FC-DNS) fields. To characterize the morphology of the large-scales structures, the Minkowski functionals of the iso-surfaces were evaluated for two different fields: the second-invariant of the rate of deformation tensor and the irreversible entropy production rate. To remove the presence of the small flow scales, both of these fields were computed using the FC-DNS solutions. It was found that the large-scale structures of the irreversible entropy production rate exhibit higher morphological complexity than those of the second invariant of the rate of deformation tensor, indicating that the burden of modeling will be on recovering the thermodynamic fields. Second, to evaluate the physical effects which must be modeled at the subfilter scale, an a priori analysis was conducted. This a priori analysis, conducted in the coarse-grid LES regime, revealed that standard closures for the filtered pressure, the filtered heat flux, and the filtered species mass fluxes, in which a filtered function of a variable is equal to the function of the filtered variable, may no longer be valid for the high-pressure flows considered in this study. The terms requiring modeling are the filtered pressure, the filtered heat flux, the filtered pressure work, and the filtered species mass fluxes. Improved models were developed based on a scale-similarity approach and were found to perform considerably better than the classical ones. These improved models were also assessed in an a posteriori study. Different combinations of the standard models and the improved ones were tested. At the relatively small Reynolds numbers achievable in DNS and at the relatively small filter widths used here, the standard models for the filtered pressure, the filtered heat flux, and the filtered species fluxes were found to yield accurate results for the morphology of the large-scale structures present in the flow. Analysis of the temporal evolution of several volume-averaged quantities representative of the mixing layer growth, and of the cross-stream variation of homogeneous-plane averages and second-order correlations, as well as of visualizations, indicated that the models performed equivalently for the conditions of the simulations. The expectation is that at the much larger Reynolds numbers and much larger filter widths used in practical applications, the improved models will have much more accurate performance than the standard one.

42 ENGINEERING↗

Efficient algorithm for locating and sizing series compensation devices in large power transmission grids: II. Solutions and applications

In a companion manuscript, we developed a novel optimization method for placement, sizing, and operation of Flexible Alternating Current Transmission System (FACTS) devices to relieve transmission network congestion. Specifically, we addressed FACTS that provide Series Compensation (SC) via modification of line inductance. In this manuscript, this heuristic algorithm and its solutions are explored on a number of test cases: a 30-bus test network and a realistically-sized model of the Polish grid (~ 2700 nodes and ~ 3300 lines). The results on the 30-bus network are used to study the general properties of the solutions including non-locality and sparsity. The Polish grid is used as a demonstration of the computational efficiency of the heuristics that leverages sequential linearization of power flow constraints and cutting plane methods that take advantage of the sparse nature of the SC placement solutions. Using these approaches, the algorithm is able to solve an instance of Polish grid in tens of seconds. We explore the utility of the algorithm by analyzing transmission networks congested by (a) uniform load growth, (b) multiple overloaded configurations, and (c) sequential generator retirements.

24 POWER TRANSMISSION AND DISTRIBUTION↗

SU-E-T-362: Automatic Catheter Reconstruction of Flap Applicators in HDR Surface Brachytherapy

Purpose: Catheter reconstruction is crucial for the accurate delivery of radiation dose in HDR brachytherapy. The process becomes complicated and time-consuming for large superficial clinical targets with a complex topology. A novel method for the automatic catheter reconstruction of flap applicators is proposed in this study. Methods: We have developed a program package capable of image manipulation, using C++class libraries of The-Visualization-Toolkit(VTK) software system. The workflow for automatic catheter reconstruction is: a)an anchor point is placed in 3D or in the axial view of the first slice at the tip of the first, last and middle points for the curved surface; b)similar points are placed on the last slice of the image set; c)the surface detection algorithm automatically registers the points to the images and applies the surface reconstruction filter; d)then a structured grid surface is generated through the center of the treatment catheters placed at a distance of 5mm from the patient's skin. As a result, a mesh-style plane is generated with the reconstructed catheters placed 10mm apart. To demonstrate automatic catheter reconstruction, we used CT images of patients diagnosed with cutaneous T-cell-lymphoma and imaged with Freiburg-Flap-Applicators (Nucletron™-Elekta, Netherlands). The coordinates for each catheter were generated and compared to the control points selected during the manual reconstruction for 16catheters and 368control point Results: The variation of the catheter tip positions between the automatically and manually reconstructed catheters was 0.17mm(SD=0.23mm). The position difference between the manually selected catheter control points and the corresponding points obtained automatically was 0.17mm in the x-direction (SD=0.23mm), 0.13mm in the y-direction (SD=0.22mm), and 0.14mm in the z-direction (SD=0.24mm). Conclusion: This study shows the feasibility of the automatic catheter reconstruction of flap applicators with a high level of positioning accuracy. Implementation of this technique has potential to decrease the planning time and may improve overall quality in superficial brachytherapy.

60 APPLIED LIFE SCIENCES↗

Robust COTS objective for diffraction-limited, high-NA, long front working distance imaging

We present a robust objective lens optimized for applications requiring both high numerical aperture (NA) and long front working distance imaging, comprised of all commercial-off-the-shelf (COTS) spherical singlet lenses. Unlike traditional designs that require separate collimation and refocusing stages, our approach directly converges imaged light to the back focal plane using a single lens group. Our configuration corrects spherical aberrations and efficiently collects light to achieve diffraction-limited performance across a wide range of wavelengths while simplifying alignment and assembly. Using this approach, we design and construct an example objective lens that features a long front working distance of 61 mm and a clipped NA of 0.30 (limited by an aperture in our experimental setup). We experimentally verify that it achieves monochromatic diffraction-limited resolution at wavelengths from 375 nm to 866 nm without requiring replacement of the lenses or changing the inter-lens spacings, and its performance remains robust across a 46 mm range variation in total length (by adjusting mainly the back working distance). Additionally, we develop a quantitative method to measure the field of view (FOV) using an experimentally calibrated pinhole target. Under 397 nm illumination (i.e., from 40 Ca + ion fluorescence), the objective achieves a resolution of 0.87 μm with a 540 μm FOV. This robust, all-COTS, and versatile design is well-suited for a broad range of experiments, supporting high-precision measurements and exploring quantum phenomena.

Cui, Jiafeng [Oak Ridge National Laboratory (ORNL)↗

Efficient Algorithm for Locating and Sizing Series Compensation Devices in Large Transmission Grids: Solutions and Applications (PART II)

In a companion manuscript, we developed a novel optimization method for placement, sizing, and operation of Flexible Alternating Current Transmission System (FACTS) devices to relieve transmission network congestion. Specifically, we addressed FACTS that provide Series Compensation (SC) via modification of line inductance. In this manuscript, this heuristic algorithm and its solutions are explored on a number of test cases: a 30-bus test network and a realistically-sized model of the Polish grid (~2700 nodes and ~3300 lines). The results on the 30-bus network are used to study the general properties of the solutions including non-locality and sparsity. The Polish grid is used as a demonstration of the computational efficiency of the heuristics that leverages sequential linearization of power flow constraints and cutting plane methods that take advantage of the sparse nature of the SC placement solutions. Using these approaches, the algorithm is able to solve an instance of Polish grid in tens of seconds. We explore the utility of the algorithm by analyzing transmission networks congested by (a) uniform load growth, (b) multiple overloaded configurations, and (c) sequential generator retirements

25 ENERGY STORAGE↗

A refined methodology for stress inversions of earthquake focal mechanisms: Refined Stress Inversion Methodology

We develop an improved methodology for reliable high-resolution inversions of focal mechanisms to background stress field orientation and stress ratio R in two or three dimensions. The earthquake catalog is declustered to remove events likely affected strongly by local stress interactions rather than reflecting the large-scale background stress field. The declustered data are discretized with the k-means algorithm into groups containing a number of focal mechanisms between a minimum number N min and 2N min . Synthetic tests indicate that N min ≈ 30 provides stable inversion results under different stress regimes and noise conditions when R ≈ 0.5, while N min ≈ 45 is needed for R near 0 or 1. Additional synthetic tests compare the performance of selecting the fault plane of each focal mechanism using (a) the plane with lowest misfit angle between the slip vector from the focal mechanism and shear traction from the stress tensor and (b) the plane with highest instability coefficient representing proximity to the optimally oriented fault for given stress field and friction coefficient. The instability criterion is found to provide more accurate inversion results under all tested stress regimes, stress ratios, and noise conditions. The refined inversion methodology combines selecting fault planes using the instability criterion iteratively with a damped simultaneous inversion of different focal mechanism groups. Results characterizing neighborhoods of discretized domains merged during the damped inversion provide high-resolution information independent of the discretization. Some aspects of the methodology are illustrated with focal mechanism data from the San Jacinto Fault Zone in Southern California.

58 GEOSCIENCES↗

Understanding and Tuning Magnetism in Layered Ising‐Type Antiferromagnet FePSe 3 for Potential 2D Magnet

Abstract Recent developments in 2D magnetic materials have motivated the search for new van der Waals magnetic materials, especially Ising‐type magnets with strong magnetic anisotropy. Fe‐based M P X 3 ( M = transition metal, X = chalcogen) compounds such as FePS 3 and FePSe 3 both exhibit an Ising‐type magnetic order, but FePSe 3 receives much less attention compared to FePS 3 . This work focuses on establishing the strategy to engineer magnetic anisotropy and exchange interactions in this less‐explored compound. Through chalcogen and metal substitutions, the magnetic anisotropy is found to be immune against S substitution for Se whereas tunable only with heavy Mn substitution for Fe. In particular, Mn substitution leads to a continuous rotation of magnetic moments from the out‐of‐plane direction toward the in‐plane. Furthermore, the magnetic ordering temperature displays non‐monotonic doping dependence for both chalcogen and metal substitutions but due to different mechanisms. These findings provide deeper insight into the Ising‐type magnetism in this important van der Waals material, shedding light on the study of other Ising‐type magnetic systems as well as discovering novel 2D magnets for potential applications in spintronics.

2D magnet↗

Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO 2 in Fractured Aquifers

This is the final scientific report for the award DE-FE0023305, entitled “Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO 2 in Fractured Aquifers.” The work has been divided into six tasks. In Task 2, we characterized rock properties, which are important when developing a quantitative approach for understanding and predicting geomechanical effects on large-scale CO 2 injection and long-term storage in the subsurface. Rock properties of interest for this characterization include porosity, permeability, elastic constants, strength, and heat capacity. We measured rock properties for three different rock types: concrete, sandstone and shale. These properties were obtained from the acoustic measurement, permeability and porosity measurement, Brazilian test, the uniaxial compressive test, and heat capacity measurement. Then, using the Brazilian technique to fracture samples, we measured their permeability under brine injection for varying effective stresses, followed by similar measurements of permeability under sc-CO 2 injection. Permeability to brine and sc-CO 2 decreased as the effective stress increased. The apparent permeability to sc-CO 2 was an order of magnitude less than that for brine, a consequence of CO 2 being the non-wetting fluid. In Task 3, we developed understandings and correlations for CO 2 injection pressure induced fracturing. We initially fractured four eight inch cubes of concrete with brine to establish a standard test procedure. Then, additional concrete samples were fractured using brine. Confining stresses were exerted on the samples and brine was injected at a constant rate into a borehole that was previously drilled into the concrete cube. The borehole pressure was measured and fracture initiation was identified as a peak in the pressure profile. That was followed by fracture propagation, which was identified as a plateau in the pressure profile, and finally the fracture reached the sample surface. The sample surfaces were photographed before and after fracturing, which enabled determination of where the fracture reached the sample surface. Afterwards, aqueous food dye solution was injected into the fractured concrete samples to color the fracture planes. The borehole was filled with food dye solution in advance, a gas pulse was transmitted to the borehole, and the borehole was then shut in to allow the food dye to be driven into existing fractures. Then, the concrete samples were broken down by high-pressure gas injection to reveal the geometry and morphology of the hydraulic fractures. In addition, acoustic measurements were conducted on multiple locations on each face of the concrete samples before and after injection for comparison. This comparison was used to confirm changes in the internal structure of the concrete sample, namely the formation of fractures. There were six concrete samples fractured with brine. Afterwards, concrete samples were fracture using sc-CO 2 . The main change in experimental procedure was the inclusion of temperature control, since in the field, we mostly encounter temperature and pressure conditions above the supercritical point of CO 2 . The concrete samples were pre-heated in an oven to elevate their temperature, and thermal tape was used to heat the CO 2 to a temperature above its supercritical temperature. Two concrete samples were fractured using liquid CO 2 , four concrete samples were fractured using gaseous CO 2 , and twenty two concrete samples were fractured using sc-CO 2 . For the concrete samples fractured using sc-CO 2 , three had pre-existing hydraulic fractures on the surface near the wellbore, and two were water saturated (as opposed to containing only air). Two concrete samples were composite samples, with a high permeability ball in the center, in order to represent CO 2 injection into a high permeability zone surrounded by a low permeability sealing formation. Later, we fractured five shale samples, obtained from the Niobrara shale outcrop, with sc-CO 2 . The injection rate was constant, confining stresses were applied, the shale samples were pre-heated in an oven to the desired temperature, and the sample was then fractured. An analysis of the failure type was done for many of the concrete samples, based on the predicted break down pressure for tensile and shear failure, and it was found that most samples fractured due to shear failure. Also, the presence of induced fractures has little to no effect on the fracture initiation pressure, but significantly changes the fracture morphology. The CO 2 fracturing in water saturated samples behaved much similar to brine induced fracturing. There was a significant difference of breakdown pressure for injection of CO 2 and brine, where the breakdown pressure for CO 2 induced fracturing is generally around the minimum horizontal stress and that for brine is much higher. Finally, the fracture orientation for most samples with large confining stress differential was perpendicular to the minimum horizontal stress. When the stress differential, especially the difference between the two directions with the smallest stresses was small, the fracture orientation was determined not only by the minimum stress direction, but also the magnitude of the confining stress, the tensile strength of the rock, and the breakdown pressure. In Task 4, we modified our coupled flow-geomechanical models to model fracture growth and propagation in storage formations and caprocks. These flow-geomechanical models are TOUGH2-CSM and TOUGH2-FLAC. The TOUGH2-CSM fluid and heat flow formulation is based on the TOUGH2 formulation of mass and energy conservation equations that govern fluid and heat flow in general multiphase, multicomponent, multi-porosity systems. The TOUGH2-CSM simplified geomechanical formulation is based on the linear theory of elasticity applied to multi-porosity non-isothermal (thermo-multi-poroelastic) media. We previously derived, from the fundamental relations of the linear theory of elasticity, an equation relating mean stress, pore pressures, temperatures, and body force (the Mean Stress equation) that we added to the TOUGH2-CSM fluid and heat flow equations. We extended the TOUGH2-CSM simplified geomechanical formulation to calculate the entire stress tensor by deriving equations for stress tensor components from derivatives of the Cartesian thermo-multi-poroelastic Navier equation components. In addition, we derived equations for stress tensor components in rz-coordinates. We solved these geomechanical equations using the integral finite difference method. This method utilizes momentum fluxes obtained by “factoring” a divergence operator out of each geomechanical equation. In Task 5, we did a literature survey to determine suitable correlations for fracture initiation, growth, and propagation. After surveying numerous papers, we modified TOUGH2-CSM to model stress dependent fracture initiation and growth using the Mohr-Coulomb criterion for shear failure in faults and caprock and the condition of negative minimum effective stress for tensile failure. Tensile failure results in a fracture whose width depends on the difference between fracture pressure and minimum stress and whose propagation is based on the difference between the stress intensity factor at the fracture tip and the rock toughness. The TOUGH-FLAC model is based on the FLAC3D ubiquitous joint model, extended for the modeling of permeability changes induced by changes in effective normal stress across fractures as well permeability changes caused by shearing along fractures. In Task 6, we validated our coupled flow-geomechanical models using analytical solutions and problems from the literature. We validated the TOUGH2-CSM modifications using analytical solutions to the displacement from a uniform load on a semi-infinite elastic medium and the two-dimensional Mandel-Cryer effect. Those were followed by a sample problem to test our stress tensor calculations, which was for injection into a single-phase reservoir with constant properties. Comparisons of our simulator to published results were done on for the depletion of a single-phase reservoir with stress dependent porosity, two examples from the In Salah gas project, an axisymmetric baserock–reservoir–caprock system with a normal faulting stress regime that had thermally induced shear stresses, simulations of CO 2 leakage through caprock in a two-dimensional reservoir in Cartesian coordinates, and predictions of caprock failure from CO 2 injection into an axisymmetric reservoir. Finally, we simulated CO 2 injection pressure-induced fracturing from one of our laboratory studies, Sample 39, and obtained a fracture profile. We also validated the TOUGH2-FLAC model for fluid driven fracture growth against solutions based on the KGD model and a case with an inclined fracture that was loaded from the boundaries to achieve wing-crack propagation. The strain softening tensile behavior and softening of modulus considering a simple damage approach was verified by a simulation representing hydraulic fracturing stress measurement around a vertical well. Finally, the model was validated against deep fracture zone opening and surface uplift at In Salah with inverses analysis used to improve the match of simulation with field data. In Task 7, we developed a scheme based on inverse modeling that can be used to identify caprock leakage. Injection of fluid into a reservoir results in a time varying pressure profile that depends on the properties of the rock and the fluid. The presence of significant caprock leakage would effect this pressure profile and we used inverse modeling, namely the Levenberg-Marquardt method, to determine the leakage location from the pressure profile. A two-dimensional and a three-dimensional example based on published data were presented. The published simulation was run and its results were considered as “field” data. In the two-dimensional example, a simulation of CO 2 injection into a two-dimensional aquifer-caprock system, the caprock had a vertical fault through which leakage could occur. The location of this leakage was obtained from our inverse modeling scheme. In the three-dimensional example, the simulation domain had four geological layers, one of which was the injection zone that contained a horizontal injection well. We simulated fractures as high permeability gridblocks, introduced a fracture that spanned the caprock depth, and ran a simulation to obtain “field” data. Then, using our inverse modeling scheme, we obtained the location of that fracture.

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