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DOE OSTI2022

Final Technical Report for "Cloud-based Low-Scaling Quantum Chemistry Simulations for Materials"

The objective of phase I was to develop the basic infrastructure for performing efficient hybrid DFT calculations on solid materials with a turnaround time amenable to the use in large-scale data-driven approaches. To fulfill the goal we have developed a novel algorithm that significantly reduces the cost of exchange matrix formation. The algorithm does so by making use of three ingredients (a) interpolative decomposition of the electron integrals (b) robust pseudospectral method and (c) occ-RI approach. Our published work demonstrates that the algorithm is orders of magnitude faster than any other hybrid-DFT method and is on the order of only 3-4 times slower than pure DFT. All steps of the algorithm developed during phase I can be accelerated to the point that, for large enough systems, the diagonalization of the Fock matrix will become the most expensive step. To treat such large systems we have created an interface to the ASCR-funded PEXSI library. The PEXSI method is used to compute the density matrix directly from the Fock matrix in a manner that preserves the sparsity of the local representation.

Shiozaki, Toru↗

DOE OSTI2022

The ParFlow Sandtank: An interactive educational tool making invisible groundwater visible

Physical aquifer models are a highly effective teaching tool for hydrology education, however they come with inherent limitations that include the high cost to purchase, the static configuration of the model materials, the time required to visualize hydrogeological phenomena, and the effort to reset and clean them over time. To address these and other limitations, we have developed an interactive computer simulation of a physical aquifer model called the ParFlow Sandtank. In this gamified interface, users run the simulation using a familiar web-app like interface with sliders and buttons while learning real hydrologic concepts. Our user interface allows participants to dive into the world of hydrology, understanding assumptions about model parameters such as hydraulic conductivity, making decisions about inputs to groundwater aquifer systems such as pumping rates, visualizing outputs such as stream flow, transport, and saturation, and exploring various factors that impact real environmental systems such as climate change. The ParFlow Sandtank has already been used in a variety of educational settings with more than 9,000 users per year, and we feel this emerging educational tool can be used broadly in educational environments and can be scaled-up to provide greater accessibility for students and educators. Here we present the capabilities and workflow of the ParFlow Sandtank, two use cases, and additional tools and custom templates that have been developed to support and enhance the reach of the ParFlow Sandtank.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

A unified parameterization of clouds and turbulence using CLUBB and subcolumns in the Community Atmosphere Model

Most global climate models parameterize separate cloud types using separate parameterizations. This approach has several disadvantages, including obscure interactions between parameterizations and inaccurate triggering of cumulus parameterizations. Alternatively, a unified cloud parameterization uses one equation set to represent all cloud types. Such cloud types include stratiform liquid and ice cloud, shallow convective cloud, and deep convective cloud. Vital to the success of a unified parameterization is a general interface between clouds and microphysics. One such interface involves drawing Monte Carlo samples of subgrid variability of temperature, water vapor, cloud liquid, and cloud ice, and feeding the sample points into a microphysics scheme. This study evaluates a unified cloud parameterization and a Monte Carlo microphysics interface that has been implemented in the Community Atmosphere Model (CAM) version 5.3. Model computational expense is estimated, and sensitivity to the number of subcolumns is investigated. Results describing the mean climate and tropical variability from global simulations are presented. The new model shows a degradation in precipitation skill but improvements in shortwave cloud forcing, liquid water path, long-wave cloud forcing, precipitable water, and tropical wave simulation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

R and DE Robotic Sensor Intern Team: Remote 3D Mapping Overview

The Department of Energy (DOE) nuclear complex includes many hazardous and challenging environments that must be inspected remotely and routinely for structural integrity evaluation and long-term planning purposes. The H-Canyon Air Exhaust (HCAEX) Tunnel biannual inspection is an example of such an environment. Presently inspections are performed by teleoperated robotic crawlers provide low resolution video feedback to the structural engineers. Advanced sensors such as Lidar and panospheric hi-res cameras have the potential to provide additional valuable data in future inspections. UT-Austin Lidar work in support of an H-Canyon deployment began with the DOE EM sponsored H-Canyon Integrated Research Project. The R and DE Robotic Sensor intern team includes two of the UT-Austin Masters students working on Lidar development to facilitate the pulling of university developed solutions to the field. The goal of this project is to develop a suite of sensors that could be used to gather advanced data in future HCAEX tunnel inspections. Of particular interest is the ability to map the tunnel walls at an accuracy that will allow for the comparison of two scans performed at different time periods to estimate the concrete erosion rate. Additionally, the development of the 3D point cloud in the GPS denied environment is the first step in being able to collect and overlay other 3D data such as radiation mapping. Project specific goals include: - Design and develop 3D mapping sensor suite. Merge Lidar point cloud with high res camera images Incorporate Inertial Measurement Unit (IMU) to assist with positioning. - Develop sensor software and user GUI Sensor data collection and integration software User GUI for reach back system. - Test solution on crawler in tunnel test bed Use crawler base similar to H-Canyon planned crawler Design and build test bed simulating tunnel conditions. To facilitate rapid sensor integration, software coding and user GUI development, the Robot Operating System (ROS) was employed as the development platform. ROS is a set of open source software libraries and tools that assist with the building of robot applications. ROS includes drivers for many sensors, state-of-the-art algorithms, and powerful developer tools. Sensors selected for the summer intern solution included assessment as to whether they possessed ROS drivers and associated sample code. Additionally, the ROS 3D Robot Visualizer (rviz) tool has been employed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Hybrid Particle Method for Computational Shock Physics

A long-standing area of research for Eulerian shock wave physics codes has been the treatment of strength and damage for materials. Here we present a method that will aid in the analysis of strength and failure in shock physics applications where excessive diffusion of critical variables can occur and control the solution outcome. Eulerian methods excel for large deformation simulations in general but are inaccurate in capturing structural behavior. Lagrangian methods provide better structural response, but finite element meshes can become tangled. Therefore, a technique for merging Lagrangian and Eulerian treatments of material response, within a single numerical framework, was implemented in the Multiple Component computational shock physics hydrocode. The capability is a Lagrangian/Eulerian Particle Method (LEPM) that uses particles to interface a Lagrangian treatment of material strength with a more traditional Eulerian treatment of the Equation of State (EOS). Lagrangian numerical methods avoid the advection diffusion found in Eulerian methods, which typically strongly affects strength constitutive law internal variables, such as equivalent plastic strain, porosity and/or damage. The Lagrangian capability enhances existing capabilities and permits accurate predictions of high rate, large deformation and/or shock of mechanical structures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Interface Tracking Investigation of Geometric Effects on the Bubbly Flow in PWR Subchannels

We report that absorbing heat from the fuel rod surface, water as coolant can undergo subcooled boiling within a pressurized water reactor (PWR) fuel rod bundle. Because of the buoyancy effect, the vapor bubbles generated will then rise along and interact with the subchannel geometries. Reliable prediction of bubble behavior is of immense importance to ensure safe and stable reactor operation. However, given a complex engineering system like a nuclear reactor, it is very challenging (if not impossible) to conduct high-resolution measurements to study bubbly flows under reactor operation conditions. The lack of a fundamental two-phase-flow database is hindering the development of accurate two-phase-flow models required in more advanced reactor designs. In response to this challenge, first-principles–based numerical simulations are emerging as an attractive alternative to produce a complementary data source along with experiments. Leveraged by the unprecedented computing power offered by state-of-the-art supercomputers, direct numerical simulation (DNS), coupled with interface tracking methods, is becoming a practical tool to investigate some of the most challenging engineering flow problems. In the presented research, turbulent bubbly flow is simulated via DNS in single PWR subchannel geometries with auxiliary structures (e.g., supporting spacer grid and mixing vanes). The geometric effects these structures exert on the bubbly flow are studied with both a conventional time-averaging approach and a novel dynamic bubble tracking method. Lastly, the new insights obtained will help inform better two-phase models that can contribute to safer and more efficient nuclear reactor systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Corrosion of 316 L stainless steel under the natural circulation of molten NaCl-MgCl 2 salt

The corrosion behavior of 316 L stainless steel (SS) was studied via the natural circulation of molten eutectic NaCl-MgCl 2 salt through a microloop. The post-corrosion tested 316 L SS microloop sections were characterized with microscopy techniques to determine the microstructural and microchemical changes that occurred at the alloy/salt interface. It was found that 316 L SS showed heterogeneous dissolution at the hot-leg, whereas deposition of corrosion products occurred at the cold-leg. For the first time, experimentally obtained molten salt flow-induced corrosion of 316 L SS results were combined with computational thermodynamic-kinetic models to validate the dissolution and deposition in terms of elemental compositional changes at the alloy/salt interface. The thermodynamic-kinetic modeling predicted that the heterogeneous dissolution of Cr and Fe from the hot-leg section of 316 L SS persisted throughout the salt circulation. The model also estimated that, despite Cr deposition starting earlier than Fe, the total redeposition of Fe is expected to be significantly greater than that of Cr over the circulation of salt. Furthermore, the modeling accurately predicted the subsurface enrichment of Mo which is attributed to the reduced Cr activity and the relatively higher diffusion rate of Mo within the alloy matrix. Here, the agreement between modeling and experimental results confirms that Fe chlorides dissolve at the hot-leg and subsequently deposit at the cold-leg due to activity changes driven by the thermal gradient. By contrast, Cr was not detected in the cold-leg deposits, which is attributed to its weaker temperature dependence on activity, limiting its redeposition under these conditions.

36 - MATERIALS SCIENCE↗

DOE OSTI2022

Characterization of the atomic-level structure of γ-alumina and (111) Pt/γ-alumina interfaces

The atomic-level structure of platinum/γ-alumina interfaces is characterized in a model system of dense γ-alumina embedded with faceted Pt NPs produced by implantation of platinum ions into sapphire followed by thermal annealing in air at 800 °C. Aberration-corrected scanning transmission electron microscopy (STEM) was used to collect atomic-resolution images, which are compared to STEM image simulations of two experimentally-based bulk models of γ-alumina by Smrčok et al. and Zhou and Snyder. A density functional theory (DFT) based model of (111) interfaces with different chemical terminations (O, Al 1 , Al 2 ) of the γ-alumina developed by Oware Sarfo et al. is also compared to experimental STEM data from Pt/γ-alumina interfaces. Further, the Smrčok γ-alumina model provides a better fit than the Zhou structure to the bulk of the γ-alumina. The oxygen-terminated Oware Sarfo model best fits the experimental data and is a very good model close to the interface. However, the fit of the interface model to the experimental data is poorer beyond the third atomic layer in the γ-alumina. This is attributed to compromises required in the design of the model to limit the cell size and computational time for DFT calculations. Understanding the accuracy and limits of the structural models of γ-alumina and Pt/γ-alumina interfaces is important to further the understanding of the structure/property relationships in this system.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Analysis of buffer-IPyC separation in TRISO fuel particles

During High Temperature Gas-cooled Reactor (HTGR) operation, and due to the neutron irradiation in the reactor core, damage of the nuclear fuel coating layers occurs. The mechanism of damage formation in the TRISO fuel is explored by the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program, in which the debonding process between coating layers was also investigated. The purpose of this paper is to report simulation results for two models. Firstly, the debonding restricted model, where no gap formation between buffer and IPyC layers is permitted. Secondly, a debonding enabled model, where the gap between those layers is created. The simulations were performed with the Bison code. The inputs of the simulated models are based on data from the AGR-1 experiment. Further, the research included simulations on spherical and aspherical fuel types. The simulations match results obtained by the AGR-1 experiment, which as such shows that the Bison code is a good computational method for simulating the behavior of the gap between buffer and IPyC layers in TRISO fuel. Based on the irradiation experiments, and the Bison simulations, it was concluded that the most common scenario is a gap formation along the buffer-IPyC interface, while the least possible scenario is the situation where there is no gap formation at the buffer-IPyC junction. The computational results confirmed that the sphericity of the fuel influences the thickness of the gap that occurs at the buffer-IPyC junction, in a way that with increasing aspect ratio the gap thickness increases. In addition, the fuel sphericity does not influence the Weibull failure probability. The results obtained for spherical and aspherical fuel are nearly identical.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Analytical integration of the tractions induced by non-singular dislocations on an arbitrary shaped triangular quadratic element

Here, an analytical model is proposed to evaluate the nodal force induced by a segment of dislocation upon an arbitrary shaped triangular element. This calculation is required in hybrid methods that associate dislocation dynamics to boundary or finite element to solve simultaneously the evolution of large ensembles of dislocations with complex boundary conditions. Nodal forces are defined as the triple integration of the unbalanced traction field induced by a straight dislocation upon the surface of the element. Following our previous approach (Queyreau et al 2014 Modelling Simul. Mater. Sci. Eng. 22 035004) on a simpler geometry and in the case of linear isotropic elasticity, triple integrals are solved by sequences of integration by parts that exhibit recurrence relations. The traction field is defined and finite everywhere even at the core of dislocations, thanks to the use of the non-singular stress expression formulated by Cai et al (2006 J. Mech. Phys. Solids 54 561–587). The nodal force expressions can be used when considering both a single convolution or double convolution of the Green's function with the core distribution. A solution is also proposed for the case of a semi-infinite segment through the study of the asymptotic behavior of the analytical expressions. The proposed approach is exact and very computationally efficient. The choice of an arbitrary shaped triangular element and quadratic shape functions allow the consideration of complex geometries and comply with automatic meshing procedures. These analytical expressions could also be employed to estimate dislocation interactions with interfaces.

42 ENGINEERING↗

DOE OSTI2015

Versioned distributed arrays for resilience in scientific applications: Global view resilience

Exascale studies project reliability challenges for future high-performance computing (HPC) systems. We propose the Global View Resilience (GVR) system, a library that enables applications to add resilience in a portable, application-controlled fashion using versioned distributed arrays. We describe GVR’s interfaces to distributed arrays, versioning, and cross-layer error recovery. Using several large applications (OpenMC, the preconditioned conjugate gradient solver PCG, ddcMD, and Chombo), we evaluate the programmer effort to add resilience. The required changes are small (<2% LOC), localized, and machine-independent, requiring no software architecture changes. We also measure the overhead of adding GVR versioning and show that generally overheads <2% are achieved. We conclude that GVR’s interfaces and implementation are flexible and portable and create a gentle-slope path to tolerate growing error rates in future systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

Despite decades of work on aqueous lead (Pb) adsorption on a-Fe2O3 (hematite) and a-Al2O3 (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experimental for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001),(012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parametrized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. This aligns with experiment insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).

lead contamination↗

DOE OSTI2016

SU-F-J-204: Carbon Digitally Reconstructed Radiography (CDRR): A GPU Based Tool for Fast and Versatile Carbonimaging Simulation

Purpose: Research in carbon imaging has been growing over the past years, as a way to increase treatment accuracy and patient positioning in carbon therapy. The purpose of this tool is to allow a fast and flexible way to generate CDRR data without the need to use Monte Carlo (MC) simulations. It can also be used to predict future clinically measured data. Methods: A python interface has been developed, which uses information from CT or 4DCT and thetreatment calibration curve to compute the Water Equivalent Path Length (WEPL) of carbon ions. A GPU based ray tracing algorithm computes the WEPL of each individual carbon traveling through the CT voxels. A multiple peak detection method to estimate high contrast margin positioning has been implemented (described elsewhere). MC simulations have been used to simulate carbons depth dose curves in order to simulate the response of a range detector. Results: The tool allows the upload of CT or 4DCT images. The user has the possibility to selectphase/slice of interested as well as position, angle…). The WEPL is represented as a range detector which can be used to assess range dilution and multiple peak detection effects. The tool also provides knowledge of the minimum energy that should be considered for imaging purposes. The multiple peak detection method has been used in a lung tumor case, showing an accuracy of 1mm in determine the exact interface position. Conclusion: The tool offers an easy and fast way to simulate carbon imaging data. It can be used for educational and for clinical purposes, allowing the user to test beam energies and angles before real acquisition. An analysis add-on is being developed, where the used will have the opportunity to select different reconstruction methods and detector types (range or energy). Fundacao para a Ciencia e a Tecnologia (FCT), PhD Grant number SFRH/BD/85749/2012.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Impact of Inverter-Interfaced Renewable Generation on Transient Stability at Varying Levels of Penetration: Preprint

The transient dynamics of conventional power systems are dominated by synchronous generators, and low-inertia inverters serve as the primary interface between power systems and renewable energy resources. Increasing penetration levels of inverter-interfaced generation are impacting the transient dynamics of power systems. In this paper, we attempt to quantify these impacts at different penetration levels. An elementary system including one inverter, one synchronous generator, and one load is studied under different parameter variations to assess the transient dynamics of the system. To quantify transient stability, the post-fault regions of attraction of the system are estimated by the sample-based basin stability approach with parallel computing technology. The simulation results suggest that different inverter penetration levels, inertias of the generator, inverter controller gains, and phase-locked loop controller gains have a clear impact on the regions of attraction as well as on the transient dynamics of proposed systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2018

P4: Portable Parallel Processing Pipelines for Interactive Information Visualization

We present P4, an information visualization toolkit that combines declarative design specification and GPU computing for building high-performance interactive systems. Most of the existing information visualization toolkits do not harness the power of parallel processors in today's mainstream computers. P4 leverages GPU computing to accelerate both data processing and visualization rendering for interactive visualization applications. P4's programming interface offers a declarative visualization grammar for rapid specifications of data transformations, visual encodings, and interactions. By simplifying the development of GPU-accelerated visualization systems while supporting a high degree of flexibility and customization for design specification, P4 narrows the gap between expressiveness and scalability in information visualization toolkits. Through a range of examples and benchmark tests, we demonstrate that P4 provides high efficiency for creating interactive visualizations and offers drastic performance improvement over current state-of-the-art toolkits.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Fostering Remote Visualization: Experiences in Two Different HPC Sites

Visualization of scientific data is crucial for scientific discovery to gain insight into the results of simulations and experiments. Remote visualization is of crucial importance to access infrastructure, data and computational resources and, to avoid data movement from where data is produced and to where data will be analyzed. Remote visualization enables geographically diverse collaboration and enhances user experience through graphical user interfaces. This paper presents two approaches deployed by two different HPC centers: The SC3 - Supercomputación y Cálculo Científico Center in Colombia and the Oak Ridge Leadership Computing Facility in USA. We overview our remote visualization experiences, adopted technologies, use cases, and challenges encountered. Our contribution is to signal the commonality between approaches in terms of the end goal, showing their fitness for their contexts, while not focusing only on attempting to provide a general picture of remote visualization, given the differences between centers in terms of purposes, needs, resources, and national impact.

Gelvez Cortes, Sergio Augusto↗