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

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DOE OSTI2026

A Flexible Forwarding Scheme to Improve Latency-Bound Irregular P2P Communication in MPI

We propose an algorithm to efficiently perform latency-bound communication scenarios that consist of many small messages. In these parallel scenarios, processes typically pass around a lot of small-sized messages of a few KBs of size. Performing communication operations with P2P MPI routines or collective MPI routines (including neighborhood collectives) in such scenarios may not always yield the optimal results and may not resolve the latency bottleneck. To this end, we develop a regular structure called virtual process topology (VPT) on which the messages can be communicated in a structured and controlled manner. Using parameters of this topology, one can tune the rate of aggression in tackling the latency costs. We demonstrate that our communication algorithm is preferable to MPI P2P and collective routines for latency-bound communication and it can easily be adapted only by replacing calls to MPI routines in a parallel application. We show how to adapt existing topology-aware mapping heuristics to address the volume overhead due to communicating messages on the VPT. Moreover, we propose a novel swap-based mapping heuristic to address this overhead by optimizing the maximum volume handled by a process. Experiments on synthetic communication graphs as well as real-world applications such as parallel Canonical Polyadic sparse tensor decomposition and parallel sparse matrix-dense matrix multiplication show that our approach is a powerful way of overcoming the bottlenecks posed by sparse and latency-bound irregular communication.

communication algorithm↗
DOE OSTI2022

PowerGridworld: A Framework for Multi-Agent Reinforcement Learning in Power Systems: Preprint

We present the PowerGridworld software package to provide users with a light-weight, modular, and customizable framework for creating power systems-focused, multi-agent gym environments that readily integrate with existing training frameworks for reinforcement learning (RL). While many frameworks exist for training multi-agent (MA) RL policies, none exist to rapidly prototype and develop the environments themselves, especially in the context of heterogeneous (composite, multi-device) power systems where power flow solutions are required to define grid-level variables and costs. PowerGridworld is an open-source software package that helps to fill this gap. To highlight PowerGridworld's key features, we present two case studies and demonstrate learning multi-agent RL policies using both OpenAI's MADDPG and RLLib's PPO algorithms where, in both cases, at least some subset of agents incorporate elements of the power flow solution at each time step as part of their reward (negative cost) structures.

MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multi-Agent Graph-Attention Deep Reinforcement Learning for Post-Contingency Grid Emergency Voltage Control

Grid emergency voltage control (GEVC) is paramount in electric power systems to improve voltage stability and prevent cascading outages and blackouts in case of contingencies. While most deep reinforcement learning (DRL)-based paradigms perform single agents in a static environment, real-world agents for GEVC are expected to cooperate in a dynamically shifting grid. Moreover, due to high uncertainties from combinatory natures of various contingencies and load consumption, along with the complexity of dynamic grid operation, the data efficiency and control performance of the existing DRL-based methods are challenged. To address these limitations, we propose a multi-agent graph-attention (GATT)-based DRL algorithm for GEVC in multi-area power systems. Here, we develop graph convolutional network (GCN)-based agents for feature representation of the graph-structured voltages to improve the decision accuracy in a data-efficient manner. Furthermore, a cutting-edge attention mechanism concentrates on effective information sharing among multiple agents, synergizing different-sized subnetworks in the grid for cooperative learning. We address several key challenges in the existing DRL-based GEVC approaches, including low scalability and poor stability against high uncertainties. Test results in the IEEE benchmark system verify the advantages of the proposed method over several recent multi-agent DRL-based algorithms.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

A nonvoxel-based dose convolution/superposition algorithm optimized for scalable GPU architectures

Purpose: Real-time adaptive planning and treatment has been infeasible due in part to its high computational complexity. There have been many recent efforts to utilize graphics processing units (GPUs) to accelerate the computational performance and dose accuracy in radiation therapy. Data structure and memory access patterns are the key GPU factors that determine the computational performance and accuracy. In this paper, the authors present a nonvoxel-based (NVB) approach to maximize computational and memory access efficiency and throughput on the GPU. Methods: The proposed algorithm employs a ray-tracing mechanism to restructure the 3D data sets computed from the CT anatomy into a nonvoxel-based framework. In a process that takes only a few milliseconds of computing time, the algorithm restructured the data sets by ray-tracing through precalculated CT volumes to realign the coordinate system along the convolution direction, as defined by zenithal and azimuthal angles. During the ray-tracing step, the data were resampled according to radial sampling and parallel ray-spacing parameters making the algorithm independent of the original CT resolution. The nonvoxel-based algorithm presented in this paper also demonstrated a trade-off in computational performance and dose accuracy for different coordinate system configurations. In order to find the best balance between the computed speedup and the accuracy, the authors employed an exhaustive parameter search on all sampling parameters that defined the coordinate system configuration: zenithal, azimuthal, and radial sampling of the convolution algorithm, as well as the parallel ray spacing during ray tracing. The angular sampling parameters were varied between 4 and 48 discrete angles, while both radial sampling and parallel ray spacing were varied from 0.5 to 10 mm. The gamma distribution analysis method (γ) was used to compare the dose distributions using 2% and 2 mm dose difference and distance-to-agreement criteria, respectively. Accuracy was investigated using three distinct phantoms with varied geometries and heterogeneities and on a series of 14 segmented lung CT data sets. Performance gains were calculated using three 256 mm cube homogenous water phantoms, with isotropic voxel dimensions of 1, 2, and 4 mm. Results: The nonvoxel-based GPU algorithm was independent of the data size and provided significant computational gains over the CPU algorithm for large CT data sizes. The parameter search analysis also showed that the ray combination of 8 zenithal and 8 azimuthal angles along with 1 mm radial sampling and 2 mm parallel ray spacing maintained dose accuracy with greater than 99% of voxels passing the γ test. Combining the acceleration obtained from GPU parallelization with the sampling optimization, the authors achieved a total performance improvement factor of >175 000 when compared to our voxel-based ground truth CPU benchmark and a factor of 20 compared with a voxel-based GPU dose convolution method. Conclusions: The nonvoxel-based convolution method yielded substantial performance improvements over a generic GPU implementation, while maintaining accuracy as compared to a CPU computed ground truth dose distribution. Such an algorithm can be a key contribution toward developing tools for adaptive radiation therapy systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

A supernodal all-pairs shortest path algorithm

We show how to exploit graph sparsity in the Floyd-Warshall algorithm for the all-pairs shortest path (Apsp) problem. Floyd-Warshall is an attractive choice for Apsp on high-performing systems due to its structural similarity to solving dense linear systems and matrix multiplication. However, if sparsity of the input graph is not properly exploited, Floyd-Warshall will perform unnecessary asymptotic work and thus may not be a suitable choice for many input graphs. To overcome this limitation, the key idea in our approach is to use the known algebraic relationship between Floyd-Warshall and Gaussian elimination, and import several algorithmic techniques from sparse Cholesky factorization, namely, fill-in reducing ordering, symbolic analysis, supernodal traversal, and elimination tree parallelism. When combined, these techniques reduce computation, improve locality and enhance parallelism. We implement these ideas in an efficient shared memory parallel prototype that is orders of magnitude faster than an efficient multi-threaded baseline Floyd-Warshall that does not exploit sparsity. Our experiments suggest that the Floyd-Warshall algorithm can compete with Dijkstra's algorithm (the algorithmic core of Johnson's algorithm) for several classes sparse graphs.

Sao, Piyush↗
DOE OSTI2016

Development of Acoustic Model-Based Iterative Reconstruction Technique for Thick-Concrete Imaging

Ultrasound signals have been used extensively for non-destructive evaluation (NDE). However, typical reconstruction techniques, such as the synthetic aperture focusing technique (SAFT), are limited to quasi-homogenous thin media. New ultrasonic systems and reconstruction algorithms are in need for one-sided NDE of non-homogenous thick objects. An application example space is imaging of reinforced concrete structures for commercial nuclear power plants (NPPs). These structures provide important foundation, support, shielding, and containment functions. Identification and management of aging and degradation of concrete structures is fundamental to the proposed long-term operation of NPPs. Another example is geothermal and oil/gas production wells. These multi-layered structures are composed of steel, cement, and several types of soil and rocks. Ultrasound systems with greater penetration range and image quality will allow for better monitoring of the well's health and prediction of high-pressure hydraulic fracturing of the rock. These application challenges need to be addressed with an integrated imaging approach, where the application, hardware, and reconstruction software are highly integrated and optimized. Therefore, we are developing an ultrasonic system with Model-Based Iterative Reconstruction (MBIR) as the image reconstruction backbone. As the first implementation of MBIR for ultrasonic signals, this paper document the first implementation of the algorithm and show reconstruction results for synthetically generated data.

concrete NDE↗
DOE OSTI2015

Development of Acoustic Model-Based Iterative Reconstruction Technique for Thick-Concrete Imaging

Ultrasound signals have been used extensively for non-destructive evaluation (NDE). However, typical reconstruction techniques, such as the synthetic aperture focusing technique (SAFT), are limited to quasi-homogenous thin media. New ultrasonic systems and reconstruction algorithms are in need for one-sided NDE of non-homogenous thick objects. An application example space is imaging of reinforced concrete structures for commercial nuclear power plants (NPPs). These structures provide important foundation, support, shielding, and containment functions. Identification and management of aging and degradation of concrete structures is fundamental to the proposed long-term operation of NPPs. Another example is geothermal and oil/gas production wells. These multi-layered structures are composed of steel, cement, and several types of soil and rocks. Ultrasound systems with greater penetration range and image quality will allow for better monitoring of the well s health and prediction of high-pressure hydraulic fracturing of the rock. These application challenges need to be addressed with an integrated imaging approach, where the application, hardware, and reconstruction software are highly integrated and optimized. Therefore, we are developing an ultrasonic system with Model-Based Iterative Reconstruction (MBIR) as the image reconstruction backbone. As the first implementation of MBIR for ultrasonic signals, this paper document the first implementation of the algorithm and show reconstruction results for synthetically generated data.

Almansouri, Hani↗
DOE OSTI2014

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

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

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Toward adaptive radiotherapy for head and neck patients: Uncertainties in dose warping due to the choice of deformable registration algorithm

Purpose: The aims of this work were to evaluate the performance of several deformable image registration (DIR) algorithms implemented in our in-house software (NiftyReg) and the uncertainties inherent to using different algorithms for dose warping. Methods: The authors describe a DIR based adaptive radiotherapy workflow, using CT and cone-beam CT (CBCT) imaging. The transformations that mapped the anatomy between the two time points were obtained using four different DIR approaches available in NiftyReg. These included a standard unidirectional algorithm and more sophisticated bidirectional ones that encourage or ensure inverse consistency. The forward (CT-to-CBCT) deformation vector fields (DVFs) were used to propagate the CT Hounsfield units and structures to the daily geometry for “dose of the day” calculations, while the backward (CBCT-to-CT) DVFs were used to remap the dose of the day onto the planning CT (pCT). Data from five head and neck patients were used to evaluate the performance of each implementation based on geometrical matching, physical properties of the DVFs, and similarity between warped dose distributions. Geometrical matching was verified in terms of dice similarity coefficient (DSC), distance transform, false positives, and false negatives. The physical properties of the DVFs were assessed calculating the harmonic energy, determinant of the Jacobian, and inverse consistency error of the transformations. Dose distributions were displayed on the pCT dose space and compared using dose difference (DD), distance to dose difference, and dose volume histograms. Results: All the DIR algorithms gave similar results in terms of geometrical matching, with an average DSC of 0.85 ± 0.08, but the underlying properties of the DVFs varied in terms of smoothness and inverse consistency. When comparing the doses warped by different algorithms, we found a root mean square DD of 1.9% ± 0.8% of the prescribed dose (pD) and that an average of 9% ± 4% of voxels within the treated volume failed a 2%pD DD-test (DD{sub 2%-pp}). Larger DD{sub 2%-pp} was found within the high dose gradient (21% ± 6%) and regions where the CBCT quality was poorer (28% ± 9%). The differences when estimating the mean and maximum dose delivered to organs-at-risk were up to 2.0%pD and 2.8%pD, respectively. Conclusions: The authors evaluated several DIR algorithms for CT-to-CBCT registrations. In spite of all methods resulting in comparable geometrical matching, the choice of DIR implementation leads to uncertainties in dose warped, particularly in regions of high gradient and/or poor imaging quality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

TU-AB-201-04: Optimizing the Number of Catheter Implants and Their Tracks for Prostate HDR Brachytherapy

Purpose: In prostate HDR brachytherapy, interstitial implants are placed manually on the fly. The aim for this research is to develop a computer algorithm to find optimal and reliable implant trajectories using minimal number of implants. Methods: Our new algorithm mainly uses these key ideas: (1) positive charged static particles are uniformly placed on the surface of prostate and critical structures such as urethra, bladder, and rectum. (2) Positive charged kinetic particles are placed at a cross-section of the prostate with an initial velocity parallel to the principal implant direction. (3) The kinetic particles move through the prostate, interacting with each other, spreading out, while staying away from the prostate surface and critical structures. The initial velocity ensures that the trajectories observe the curvature constraints of typical implant procedures. (4) The finial trajectories of kinetic particles are smoothed using a third-degree polynomial regression, which become the implant trajectories. (5) The dwelling times and final dose distribution are calculated using least-distance programming. Results: (1) We experimented with previously treated cases. Our plan achieves all prescription goals while reducing the number of implants by 41%! Our plan also has less uniform target dose, which implies a higher dose is delivered to the prostate. (2) We expect future implant procedures will be performed under the guidance of such pre-calculated trajectories. To assess the applicability, we randomly perturb the tracks to mimic the manual implant errors. Our studies showed the impact of these perturbations are negligible, which is compensated by the least distance programming. Conclusions: We developed a new inverse planning system for prostate HDR therapy that can find optimal implant trajectories while minimizing the number of implants. For future work, we plan to integrate our new inverse planning system with an existing needle tracking system.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Quantum block encoding for one-pair semiseparable matrices

Quantum block encoding (QBE) is a crucial step in the development of most quantum algorithms, as it provides an embedding of a given matrix into a suitable larger unitary matrix. Historically, the development of efficient techniques for QBE has mostly focused on sparse matrices; less effort has been devoted to data-sparse (e.g., rank-structured) matrices. In this work we examine a particular case of rank structure, namely, one-pair semiseparable matrices. We present a new block encoding approach that relies on a suitable factorization of the given matrix as the product of triangular and diagonal factors. To encode the matrix, the algorithm needs $2\log(N)+7$ ancillary qubits. Assuming that the data input oracles can be implemented with polylogarithmic depth, or that a QRAM input model is available, our proposed method requires $\mathcal{O}({\rm polylog} (N))$ time and has an error of $\mathcal{O}(N^2)$, where $N$ is the matrix size.

Antonioli, Giacomo [Pisa U.; CERN] (ORCID:00090000↗
DOE OSTI2018

Global Solution Strategies for the Network-Constrained Unit Commitment Problem with AC Transmission Constraints

Here, we propose a novel global solution algorithm for the network-constrained unit commitment problem that incorporates a nonlinear alternating current (AC) model of the transmission network, which is a nonconvex mixed-integer nonlinear programming (MINLP) problem. Our algorithm is based on the multi-tree global optimization methodology, which iterates between a mixed-integer lower-bounding problem and a nonlinear upper-bounding problem. We exploit the mathematical structure of the unit commitment problem with AC power flow constraints (UC-AC) and leverage second-order cone relaxations, piecewise outer approximations, and optimization-based bounds tightening to guarantee a globally optimal solution at convergence. Numerical results on four benchmark problems illustrate the effectiveness of our algorithm, both in terms of convergence rate and solution quality.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Quantification of silicon carbide grain structure in TRISO fuel by BSE image analysis

The grain structure of the silicon carbide (SiC) layer in tristructural-isotropic (TRISO) fuels has commonly been qualified in fuel specifications based on a qualitative comparison to visual standards to ensure undesirable microstructure are not produced. This approach is inherently dependent on subjective judgement and provides limited data for analysis or comparison. An alternative method to rapidly quantify (i.e., provide a numeric measure of) the grain structure of the SiC layer in TRISO fuels has been developed. This method relies on the identification of silicon carbide grain boundaries based on brightness variation in backscattered electron (BSE) images through the application of automated image processing algorithms. The speed with which the requisite BSE imaging and analysis may be completed enables the practical use of this method on an industrial scale as a part of qualifying TRISO fuel to meet a given specification on silicon carbide grain structure, which is an important parameter for TRISO fuel performance. The method is benchmarked by comparison to prior Electron-Backscattered Diffraction (EBSD) results for TRISO particles from the Advanced Gas Reactor (AGR) program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Neutron source reconstruction using a generalized expectation–maximization algorithm on one-dimensional neutron images from the Z facility

Magnetized Liner Inertial Fusion experiments have been performed at the Z facility at Sandia National Laboratories. These experiments use deuterium fuel, which produces 2.45 MeV neutrons on reaching thermonuclear conditions. To study the spatial structure of neutron production, the one-dimensional imager of neutrons diagnostic was fielded to record axial resolved neutron images. In this diagnostic, neutrons passing through a rolled edge aperture form an image on a CR-39-based solid state nuclear track detector. In this report we present a modified generalized expectation–maximization algorithm to reconstruct an axial neutron emission profile of the stagnated fusion plasma. We validate the approach by comparing the reconstructed neutron emission profile to an x-ray emission profile provided by a time-integrated pinhole camera.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Multimodal Nondestructive Dry Cask Basket Structure and Spent Fuel Evaluation

This NEUP-IRP assembled a team from diverse institutions and a diverse set of expertise to examine the problem of assessing the structural health of dry nuclear fuel storage casks, specifically the TN-32 design. With no physical access designed into these storage casks and the high cost and risk associated with opening casks for direct inspection, the technical difficulty of structural assessment of the basket structure and fuel assemblies is high. In response to this challenge, this IRP brought together experts in both traditional and novel NDE methodologies: active acoustics (University of Mississippi), emissions tomography (University of Florida), muon tomography (Oregon State University), and passive-active ultrasonics (University of South Carolina). Further, our industry partners in the Electric Power Research Institute (EPRI) and AREVA provided invaluable insight into technical design details for the cask, practical knowledge of operating parameters at a storage facility, and key relationships that enabled activities unforeseen at the time of the proposed work but were critical in guiding the path of the research. The team decided early in the project that we had a collective goal of laying the technical ground work for practical solutions that could be implemented in the field with reasonable cost, time, and reliability. A fortunate opportunity arose early in this IRP project to obtain access to a new TN-32 cask at Columbiana High Tech. Both acoustics teams were given access for testing concepts in the first year of the project. This ended up providing critical guidance in the design of subsequent laboratory experiments. Specifically, it became clear that the only reliable acoustic pathways to the interior were through the trunnions, base plate, and top ring of the cask. Based on these field tests and discussions about what would be of practical interest, the team as a whole decided a realistic goal was to detect catastrophic failure of a single fuel assembly, or one that was missing. It is clear from this work that the active acoustics / resonance and muon tomography methodologies would be capable of detecting interior structural integrity problems at this level. The other two areas of investigation (emissions tomography and passive/active ultrasonics) would need more testing to determine a successful implementation, but each may also have other applications such as long term monitoring and monitoring during transportation. This IRP project resulted in technical advances with applications that extend beyond the problem at hand, supported the training of 10 graduate students + 1 post doc, 21 publications, and 13 conference presentations. The remainder of this summary highlights significant activities and achievements in each of the methodologies and a brief discussion on how they can be combined to leverage strengths. Active Acoustics The active acoustics team at UM used both linear and non-linear structural resonance methods to infer information about the internal structure of a cask. Significant activities were a set of four field test measurements on a full scale TN-32 cask at the Columbiana Hi Tech facility in Greensboro, NC and the design and fabrication of a 1/6th scale model TN-32 cask for laboratory measurements. A significant set of acoustic data has been acquired on both the full scale and laboratory scale casks. It was determined early in the project that mechanical resonance techniques were not going to be sensitive to small scale (centimeter) cracks and structural defects in the basket structure or fuel assemblies. We were able to ascertain that both the energy and complexity of the resonance spectra were sensitive to “bulk state” of the fuel assemblies – an intact assembly versus a severely degraded assembly. By developing a novel combination of metrics, we are able to measure a statistically significant shift due to one out of the 32 fuel assemblies being either missing or degraded to a point of complete loss of structural coherence (i.e. “rubble”). We believe this combination of resonance metrics is new to the field and will have applications beyond the fuel storage problem. Emissions Tomography The Emissions Tomography team at the University of Florida explored the concept of using scattering of radiation emissions from the stored fuel as method of evaluating the internal structural health of the cask. Due to the need for emissive fuel assemblies and the difficulties of gaining access to storage facilities, this team primarily relied on simulations to inform feasibility. A key question was the flux estimates of neutrons with a small enough number of scattering events to retain spatial information. Some key conclusions from the transmission component of this work are that the number of scattering events falls rapidly with energy – setting a 11MeV threshold, the average number of scattering events is 8∓4. Rough estimates of scanning times using an ideal detector array would be 1 week. The team also explored the case of significant structural failure resulting in a shift of the source material (fuel). The result is that a +/- 2% mass shift results in a detectable (5.13%) shift in the correlated 2 neutron emission counts and thus may be a candidate as an initial survey. Finally, simulations for predicting the azimuthal dependence of the flux based on specific loading patterns were conducted. Due to self-shielding effects of the assemblies, a periodic pattern results and could potentially be used to identify missing or severely degraded assemblies. This work forms a basis for proper detector placement with the goal of optimizing sensitivity. Muon Tomography Muon tomography (MT) is a relatively novel method of interrogating interior structure on a large scale. One of the advantages of this technique is that the exciting energy source (cosmic muons) is ubiquitous and relatively stable in time. Challenging aspects are relatively low flux rates and appropriate detector technologies. The efforts of the muon group at Oregon State University focused on two areas: (1) simulation of various combinations of muon scattering events and detection schemes to assess sensitivities and time scales for image construction and (2) building a prototype muon detection system applicable to the dry storage cask problem as well as many other similar systems. Significant accomplishments in this area are: (1) demonstration that MT is a viable method for detecting missing or severely degraded rod assemblies, (2) a scintillation based detector with 4 panels and 32 channels of position data each were constructed, tested, and calibrated. Testing of the panels using natural muon background and no scattering objects yielded largely expected results – a straight line path for the muon through the four panels. However some anomalies (paths deviating from a line) were also detected. A redesign of the board improved the signal which greatly improved the muon tracking through the panels. Testing with lead bricks as scattering bodies showed a reduction in the coincidence rate with increasing bricks indicating increased scattering events. A refinement of the scintillator detector design resulted in a spatial image resolution of around 2 cm based on lead brick spacing tests lasting 24 hours. Passive/Active Ultrasonics This team at the University of South Carolina investigated the feasibility of combining passive ultrasonics, in which an elastic pulse is generated by a degradation process (such as a crack extending), and active ultrasonics, in which a known excitation is introduced into the structure and detected by an array of transducers. Significant accomplishments in this area include the development of elastic wave propagation simulation in relevant materials, development of diagnostic algorithms, and laboratory testing and validation using laser doppler vibrometry. This group demonstrated the applicability of various non-contact vibration detection methodologies such as air-coupled ultrasonic transducers and scanning laser doppler vibrometry. While passive acoustic emissions monitoring will likely have a role during the transportation of a fuel storage cask, the level of detailed information about the defect generating the event which can be ascertained from the detections in a complex structure remains for future work. Thermography The EPRI team contributed early in the project a series of thermography measurements in which various levels of water pooled in a mock-up canister were analyzed using commercially available infrared imaging technologies. While large levels of water (100 L, ~10 cm deep) were observable in the thermograms, more realistic levels of pooled water (1 L) were not detectable whether localized or distributed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Grouper: A Compact, Streamable Triangle Mesh Data Structure

Here, we present Grouper: an all-in-one compact file format, random-access data structure, and streamable representation for large triangle meshes. Similarly to the recently published SQuad representation, Grouper represents the geometry and connectivity of a mesh by grouping vertices and triangles into fixed-size records, most of which store two adjacent triangles and a shared vertex. Unlike SQuad, however, Grouper interleaves geometry with connectivity and uses a new connectivity representation to ensure that vertices and triangles can be stored in a coherent order that enables memory-efficient sequential stream processing. We also present a linear-time construction algorithm that allows streaming out Grouper meshes using a small memory footprint while preserving the initial ordering of vertices. In this construction, we show how the problem of assigning vertices and triangles to groups reduces to a well-known NP-hard optimization problem, and present a simple yet effective heuristic solution that performs well in practice. Our array-based Grouper representation also doubles as a triangle mesh data structure that allows direct access to vertices and triangles. Storing only about two integer references per triangle-i.e., less than the three vertex references stored with each triangle in a conventional indexed mesh format-Grouper answers both incidence and adjacency queries in amortized constant time. Our compact representation enables data-parallel processing on multicore computers, instant partitioning and fast transmission for distributed processing, as well as efficient out-of-core access. We demonstrate the versatility and performance benefits of Grouper using a suite of example meshes and processing kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Lignin-KMC: A Toolkit for Simulating Lignin Biosynthesis

Lignin is a bountiful biopolymer of phenylpropanoid monomers that is critical for plant structure and function. Based on the abundance of lignin in the biosphere and interest in lignin valorization, a more comprehensive understanding of lignin biosynthesis is imperative. We introduce an open-source software toolkit, Lignin-KMC, that combines kinetic Monte Carlo and first-principles calculations of radical coupling events to model lignin biosynthesis in silico. Lignification is simulated using the Gillespie algorithm with rates derived from density functional theory calculations of individual fragment couplings. Using this approach, we confirm experimental findings regarding the impact of lignification conditions on the polymer structure such as (1) the positive correlation between sinapyl alcohol fraction and depolymerization yield and (2) the primarily benzodioxane linked structure of C-lignin. Furthermore, we identify the in planta monolignol supply rate as a possible control mechanism for lignin biosynthesis based on evolutionary stresses. These examples not only highlight the robustness of our modeling framework but also motivate future studies of new lignin types, unexplored monolignol chemistries, and lignin structure predictions, all with an overarching aim of developing a more comprehensive molecular understanding of native lignin, which, in turn, can accelerate the biological and chemistry communities interested in this important biopolymer.

09 BIOMASS FUELS↗