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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Spin–Orbit Coupling via Four-Component Multireference Methods: Benchmarking on p-Block Elements and Tentative Recommendations

Within current electronic structure theory methods, fully relativistic four-component (4c) approaches based on the Dirac Hamiltonian treat spin–orbit coupling with the most rigor. The spin treatment arises naturally from the formulation and does not need to be included ad hoc. Spin–orbit splittings can provide insightful benchmark criteria for the assessment of 4c methods; however, there have not been extensive studies in this respect. Spin–orbit splittings of the p-block elements B–I were computed using the 4c-CASSCF, 4c-CASPT2, and 4c-MR-CISD+Q methods, as recently implemented in BAGEL, with uncontracted Dunning basis sets. Comparison with experiment reveals that the four-component methods yield good results, with most of the computed splittings falling within 15% of the experimental values. A large basis set is needed to obtain accurate splittings of the light elements B–F, while splittings of heavier elements show little basis dependence. The 4c-MR-CISD+Q method gave the best splittings for light elements, while 4c-CASSCF showed the best splittings for elements beyond fluorine. In conclusion, the 4c-CASPT2 method gave the best splittings for group 13 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Simulations of Laser Experiments to Study the Origin of Cosmic Magnetic Fields

Magnetic fields are ubiquitous in the universe; however, their origin is not fully understood. Cosmologists and astrophysicists have proposed a variety of ways in which small seed magnetic fields could be created. It is widely thought that the much larger values of the cosmic magnetic fields that we observe are a result of the amplification of these seed fields by the nonlinear turbulent dynamo mechanism. Such a mechanism had not yet been demonstrated in a controlled laboratory environment. We conceived experiments designed to demonstrate and study the nonlinear turbulent dynamo mechanism in the laboratory. These experiments characterize the distribution of turbulent energy among the velocity, magnetic field, and density fluctuations, providing a comprehensive picture of the energy cascade in a magnetized, turbulent plasma. The experiments build on the pathfinder experiments we have conducted on the Vulcan laser at the Rutherford-Appleton Laboratory in the UK and the OMEGA laser at Laboratory for Laser Energetics at Rochester. They utilize the high-intensity lasers at the Omega Laser Facility, the National Ignition Facility (NIF) at LLNL and the Laser Megajoule (LMJ) Facility in France – the largest laser facilities in the world. The goal of this project was to design and model the highly demanding experiments through simulation campaigns using FLASH, a highly capable radiation-MHD code we have developed, and large-scale 3D simulations on the Mira supercomputer at ANL. The simulations were vital to ensuring the experiments achieve the strong turbulence and large magnetic Reynolds numbers required for the nonlinear turbulent dynamo mechanism to operate. The simulations were also critical to determining when to fire the diagnostics, since the experiments last tens of nanoseconds but the signals of the strongly amplified magnetic fields last only a few nanoseconds. Finally, high-fidelity, validated FLASH simulations were crucial to interpreting the results of the experiments. By combining theory, experiments, and simulations, we were able to succeed in demonstrating and characterizing the nonlinear turbulent dynamo mechanism. The effort leveraged (1) the emergence of the Flash Center for Computational Science as a leader in numerical modeling of academic High Energy Density Physics (HEDP) experiments; (2) the FLASH code, which has been developed by the Flash Center and is a leadership-class, multi- physics, publicly available community code that has been applied successfully in many laser-driven experiments; (3) the expertise acquired through pathfinder experiments we performed on the Vulcan laser at the Rutherford-Appleton Laboratory in the UK and on the Omega laser facility; (4) the experience we have gained in designing and interpreting these experiments using validated simulations done with FLASH; and (5) the close collaborations we have established with outstanding experimental groups in the US and abroad. The broader impacts of the project are two-fold: (1) the work furthered the transformation of the academic community’s ability to design and analyze HEDP experiments at large laser facilities that is happening through the availability of FLASH and its widespread adoption by the academic community – a community that previously had had limited access to open and validated hydro/MHD simulation tools for HEDP experiments; and (2) the work trained young scientists to design and interpret HEDP experiments using validated simulations – a critical national need.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Towards an Introspective Dynamic Model of Globally Distributed Computing Infrastructures

Large-scale scientific collaborations like ATLAS, Belle II, CMS, DUNE, and others involve hundreds of research institutes and thousands of researchers spread across the globe. These experiments generate petabytes of data, with volumes soon expected to reach exabytes. Consequently, there is a growing need for computation, including structured data processing from raw data to consumer-ready derived data, extensive Monte Carlo simulation campaigns, and a wide range of end-user analysis. To manage these computational and storage demands, centralized workflow and data management systems are implemented. However, decisions regarding data placement and payload allocation are often made disjointly and via heuristic means. A significant obstacle in adopting more effective heuristic or AI-driven solutions is the absence of a quick and reliable introspective dynamic model to evaluate and refine alternative approaches. In this study, we aim to develop such an interactive system using real-world data. By examining job execution records from the PanDA workflow management system, we have pinpointed key performance indicators such as queuing time, error rate, and the extent of remote data access. The dataset includes five months of activity. Additionally, we are creating a generative AI model to simulate time series of payloads, which incorporate visible features like category, event count, and submitting group, as well as hidden features like the total computational load—derived from existing PanDA records and computing site capabilities. These hidden features, which are not visible to job allocators, whether heuristic or AI-driven, influence factors such as queuing times and data movement.

kilic, Ozgur Ozan [Brookhaven National Laboratory ↗
DOE OSTI2016

Development of the methods for simulating the neutron spectrometers and neutron-scattering experiments

Reviewed are the results of simulating the neutron scattering instruments with the program package VITESS upgraded by the routines for treating the polarized neutrons, as developed by the authors. The reported investigations have been carried out at the Frank Laboratory for Neutron Physics at JINR in collaboration with the Juelich research center (Germany). The performance of the resonance and gradient adiabatic spin flippers, the Drabkin resonator, the classical and resonance spin-echo spectrometers, the spin-echo diffractometer for the small-angle neutron scattering, and the spin-echo spectrometer with rotating magnetic fields is successfully modeled. The methods for using the 3D map of the magnetic field from the input file, either mapped experimentally or computed using the finite-elements technique, in the VITESS computer code, are considered in detail. The results of neutron-polarimetry experiments are adequately reproduced by our simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Criticality Accident Alarm System Shielding Benchmark: Integral Experiment Request 498, Critical Engineering Decision 1 Report

This report supports Critical/Subcritical Experiment Decision 1 (CED-1) for Integral Experiment Request (IER) 498, a shielding benchmark produced using the Godiva IV critical assembly at the National Critical Experiments Research Center (NCERC). Shielding benchmarks are datasets collected to provide a comparison for computer models that simulate the effect of shielding on radiation transmission from a source to a detector. The purpose of a CED-1 report is to produce a conceptual design for an integral experiment and to identify the long lead-time items. The design presented in this report favors certain detailed design options such as material selections. However, alternative options can be selected as the project evolves. Dimensions are specified only as needed to evaluate feasibility and performance. Development of Criticality Accident Alarm System (CAAS) shielding benchmarks supports two main programmatic needs. The first need is to improve confidence in models of facilities that house nuclear material handling operations. Better models can support effective CAAS detector placement when criticality may result in dose, and it enables more accurate analysis of criticality accident impacts at various locations in a facility. A key quantity that can be verified is the secondary gamma production caused by neutron interactions with various materials. The second programmatic need supported by shielding benchmarks is the ongoing development of methods being integrated into nuclear simulation codes such as the Monte Carlo N-Particle (MCNP) transport code and the SCALE code system used in efforts funded by the Nuclear Criticality Safety Program (NCSP). Previous work performed under the International Criticality Safety Benchmark Experimental Program (ICSBEP) to produce shielding benchmark data is primarily limited to a set of measurements at the SILENE critical assembly at the Valduc facility in France. The experiment used an open configuration and a burst mode operation, which limited detector options to thermoluminescent dosimeters (TLDs) and activation foils. Because TLDs do not record gamma spectra, it was difficult to verify the gamma energy spectrum from the experiment. In this work, the Godiva IV assembly will be used because it is a fast system capable of producing a wide range of source strengths, including super-prompt critical bursts. The room return for the facility is expected to be substantial and challenging to characterize, so a more closed, shielded experimental configuration is considered. Furthermore, because the physics of radiation transport outside the assembly does not change between the burst mode and the delayed critical mode, it is anticipated that most measurements will be made with the Godiva IV assembly in delayed critical mode, operating within a range that will allow electronic counters to collect accurate data. Scoping calculations concluded that a workable room return shield is comprised of 40 cm of 5% borated polyethylene backed by 7 cm of lead. This configuration was shown to produce a ratio of signal–to–room return of over 100 for up to 2 mean free paths of shield sample material, and over 10 for up to 4 mean free paths of shield sample material, ensuring that useful results can be obtained. With no shielding sample in the room return shield, it was shown that the neutron and gamma spectra do not appreciably change with a change in room size. This scoping calculation does not preclude the use of tungsten powder in a binder, some other effective gamma shielding material, or a hybrid design. Dose rates for various source intensities at an unshielded detector are listed herein to inform detector selection during CED-2, and calibration chains are identified. Preliminary estimates of costs and schedules are outlined but remain to be verified. Values could double or triple as estimates become more accurate and are principally included here to demonstrate feasibility. Preliminary estimates indicate that the apparatus can be installed within a feasible schedule and budget. Two measurements per day are assumed. Producing a shielding benchmark at NCERC using the Godiva IV assembly has been shown to be feasible, with manageable uncertainties and risks. A clear, continuing need for shielding benchmark data remains present, and this report identifies and evaluates a method for creating integrated shielding benchmark datasets.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Experimental and Computational Interrogation of Fast SCR Mechanism and Active Sites on H-Form SSZ-13

Experiment and density functional theory (DFT) models are combined to develop a unified, quantitative model of the mechanism and kinetics of fast selective catalytic reduction (SCR) of NO/NO2 mixtures over H-SSZ-13 zeolite. Rates, rate orders, and apparent activation energies collected under differential conditions reveal two distinct kinetic regimes. First-principles thermodynamics simulations are used to determine the relative coverages of free Brønsted sites, chemisorbed NH4+ and physisorbed NH3 as a function of reaction conditions. First-principles metadynamics calculations show that all three sites can contribute to the rate-limiting N-N bond forming step in fast SCR. The results are used to parameterize a kinetic model that encompasses the full range of reaction conditions and recovers observed rate orders and apparent activation energies. Observed kinetic regimes are related to changes in most-abundant surface intermediates. Financial support was provided by the National Science Foundation GAOLI program under award number 1258690-CBET. We thank the Center for Research Computing at Notre

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Inference of reaction rate parameters based on summary statistics from experiments

Here, we present the results of an application of Bayesian inference and maximum entropy methods for the estimation of the joint probability density for the Arrhenius rate para meters of the rate coefficient of the H 2 /O 2 -mechanism chain branching reaction H + O 2 → OH + O. Available published data is in the form of summary statistics in terms of nominal values and error bars of the rate coefficient of this reaction at a number of temperature values obtained from shock-tube experiments. Our approach relies on generating data, in this case OH concentration profiles, consistent with the given summary statistics, using Approximate Bayesian Computation methods and a Markov Chain Monte Carlo procedure. The approach permits the forward propagation of parametric uncertainty through the computational model in a manner that is consistent with the published statistics. A consensus joint posterior on the parameters is obtained by pooling the posterior parameter densities given each consistent data set. To expedite this process, we construct efficient surrogates for the OH concentration using a combination of Pad'e and polynomial approximants. These surrogate models adequately represent forward model observables and their dependence on input parameters and are computationally efficient to allow their use in the Bayesian inference procedure. We also utilize Gauss-Hermite quadrature with Gaussian proposal probability density functions for moment computation resulting in orders of magnitude speedup in data likelihood evaluation. Despite the strong non-linearity in the model, the consistent data sets all res ult in nearly Gaussian conditional parameter probability density functions. The technique also accounts for nuisance parameters in the form of Arrhenius parameters of other rate coefficients with prescribed uncertainty. The resulting pooled parameter probability density function is propagated through stoichiometric hydrogen-air auto-ignition computations to illustrate the need to account for correlation among the Arrhenius rate parameters of one reaction and across rate parameters of different reactions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A Study on Vitrification for LLW Radioactive Wastes - 16235

Ash and ion exchange resin wastes to be vitrified were considered among various radioactive wastes in the Japanese nuclear industry. The appropriate glass composition for the waste is calculated using the computer program. The glass composition is systematically studied using a ternary diagram, considering viscosity, electrical conductivity, and durability. The optimized glass composition based on calculated parameters of vitrification process and the convenience of mixing wastes is selected for crucible experiment. Since differences between calculated values and measured values may occur upon evaluation of glass formulations using glass formulation computer simulation program, the calculated glass formulations should be verified through experiments on a laboratory scale for more meticulous development of glass formulations. For the follow-up development of glass formulations, several glass formulations are planned to be developed. The candidate glasses for treatment of ash and ion exchange resin were melted and fabricated using reagents, respectively. The chemicals were weighed out to produce the desired batch compositions and mixed thoroughly and then put into clay crucibles for melting. Next, the crucibles were introduced into an electric furnace at 1,150 deg. C in the ambient atmosphere and pressure with occasional stirring by a quartz rod. A hold time of 1 hour was introduced to promote homogenization. Finally, the melted material was poured on a graphite plate to be rapidly cooled. The viscosities of all fabricated glasses were in the desired range. After rapid cooling, the micro-structure of the glasses was analyzed using the SEM. They exhibited amorphous structure with good homogeneity. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

The Dynamics of Ions on Phased Radio-frequency Carpets in High Pressure Gases and Application for Barium Tagging in Xenon Gas Time Projection Chambers

Radio-frequency (RF) carpets with ultra-fine pitches are examined for ion transport in gases at atmospheric pressures and above. We develop new analytic and computational methods for modeling RF ion transport at densities where dynamics are strongly influenced by buffer gas collisions. An analytic description of levitating and sweeping forces from phased arrays is obtained, then thermodynamic and kinetic principles are used to calculate ion loss rates in the presence of collisions. This methodology is validated against detailed microscopic SIMION simulations. We then explore a parameter space of special interest for neutrinoless double beta decay experiments: transport of barium ions in xenon at pressures from 1 to 10 bar. Our computations account for molecular ion formation and pressure dependent mobility as well as finite temperature effects. We discuss the challenges associated with achieving suitable operating conditions, which lie beyond the capabilities of existing devices, using presently available or near-future manufacturing techniques.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Integrating HPC simulations and physical experiments to characterize the effects of gamma radiation on seismic protective devices

Seismic protective systems, composed of seismic isolators and dampers, can substantially reduce the effects of earthquake shaking on nuclear power plants and components therein. To enable the use of these devices to protect equipment inside a plant and close to a source of radiation, the U.S. Department of Energy (DOE) funded a project at the Idaho National Laboratory (INL) and the University at Buffalo to characterize the effects of absorbed gamma dose on their mechanical properties. An early task in the project was to determine the exposure time required in the INL Foss Therapy Services (FTS) 60 Co gamma irradiator to achieve a target absorbed dose in the materials used to construct isolators and dampers, including fluids, polymers, composites, and metals. This task required the novel integration of high-performance computing (HPC), Monte Carlo N-Particle (MCNP) simulations, and irradiation experiments using Fricke dosimetry. An MCNP model of the FTS irradiator at INL was developed and validated using Fricke dosimetry. Simulations of three experiments in the irradiator, two with Fricke vials only and one with Fricke vials and a large-size isolator, predicted the Fricke-measured absorbed dose rate to within 15% in all three cases, providing high confidence in the calculation of the gamma dose absorbed in the materials comprising the seismic protective devices. The simulations demonstrated that the effects of photon scattering on absorbed dose rate in the FTS irradiator are negligible for test articles installed close to the cobalt sources and near the rear of the irradiator. The validated MCNP model of the FTS irradiator is being used to support ongoing DOE-funded experiments on seismic protective devices and could be applied to future, non-seismic-related experiments. In conclusion, the novel validation process successfully deployed for the FTS irradiator at INL could be applied to other irradiators, requiring new MCNP models and simulations, and irradiation experiments using dosimeters.

42 - ENGINEERING↗
DOE OSTI2023

A Computational Investigation of Engine Heat Transfer with Ducted Fuel Injection

Ducted fuel injection (DFI) is an innovative method that curtails or prevents soot formation in direct-injection compression-ignition engines. DFI uses a simple duct, positioned outside each injector hole, facilitating the fuel/charge gas mixing before ignition. This reduces the equivalence ratio below two, in the autoignition zone, which in turn decreases soot formation. But this method also reduces fuel-conversion efficiency. This study investigates the effects of DFI on in-cylinder heat transfer. Experiments with conventional diesel combustion (CDC) and DFI were performed at four different dilution levels. Computational fluid dynamics (CFD) simulations were carried out at conditions matching those of the experiments, and the simulations were validated by the experimental data. The CFD simulations enabled to examine of in-cylinder heat release and temperature distributions. The heat transfer to the piston, head, and cylinder was investigated. The results show that DFI increased the heat transfer to the walls compared to CDC under the same conditions. This could help explain why DFI has been observed to reduce fuel-conversion efficiency by approximately 1% (absolute) relative to CDC under certain conditions. The efficiency loss typically decreases with dilution, such that DFI can improve fuel-conversion efficiencies relative to CDC at higher dilution levels.

Şener, Ramazan↗
DOE OSTI2022

Integration of software tools for integrative modeling of biomolecular systems

Integrative modeling computes a model based on varied types of input information, be it from experiments or prior models. Often, a type of input information will be best handled by a specific modeling software package. In such a case, we desire to integrate our integrative modeling software package, Integrative Modeling Platform (IMP), with software specialized to the computational demands of the modeling problem at hand. After several attempts, however, we have concluded that even in collaboration with the software's developers, integration is either impractical or impossible. The reasons for the intractability of integration include software incompatibilities, differing modeling logic, the costs of collaboration, and academic incentives. In the integrative modeling software ecosystem, several large modeling packages exist with often redundant tools. So we reason, therefore, that the other development groups have similarly concluded that the benefit of integration does not justify the cost. As a result, modelers are often restricted to the set of tools within a single software package. The inability to integrate tools from distinct software negatively impacts the quality of the models and the efficiency of the modeling. As the complexity of modeling problems grows, we seek to galvanize developers and modelers to consider the long-term benefit that software interoperability yields. In this article, we formulate a demonstrative set of software standards for implementing a model search using tools from independent software packages and discuss our efforts to integrate IMP and the crystallography suite Phenix within the Bayesian modeling framework.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Iterative map-making with two-level preconditioning for polarized cosmic microwave background data sets: A worked example for ground-based experiments

Context. An estimation of the sky signal from streams of time ordered data (TOD) acquired by the cosmic microwave background (CMB) experiments is one of the most important steps in the context of CMB data analysis referred to as the map-making problem. The continuously growing CMB data sets render the CMB map-making problem progressively more challenging in terms of computational cost and memory in particular in the context of ground-based experiments with their operational limitations as well as the presence of contaminants. Aims. We study a recently proposed, novel class of the Preconditioned Conjugate Gradient (PCG) solvers which invoke two-level preconditioners in the context of the ground-based CMB experiments. We compare them against the PCG solvers commonly used in the map-making context considering their precision and time-to-solution. Methods. We compare these new methods on realistic, simulated data sets reflecting the characteristics of current and forthcoming CMB ground-based experiments. We develop a divide-and-conquer implementation of the approach where each processor performs a sequential map-making for a subset of the TOD. Results. We find that considering the map level residuals, the new class of solvers permits us to achieve a tolerance that is better than the standard approach by up to three orders of magnitude, where the residual level often saturates before convergence is reached. This often corresponds to an important improvement in the precision of the recovered power spectra in particular on the largest angular scales. The new method also typically requires fewer iterations to reach a required precision and therefore shorter run times are required for a single map-making solution. However, the construction of an appropriate two-level preconditioner can be as costly as a single standard map-making run. Nevertheless, if the same problem needs to be solved multiple times, for example, as in Monte Carlo simulations, this cost is incurred only once, and the method should be competitive, not only as far as its precision is concerned but also its performance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Thermal hydraulic analysis of the AFIP-7 irradiation test in the Advanced test Reactor – Model correlation and performance evaluation

We report as a system level code, RELAP5 is widely used in the nuclear field for the reactor hydraulic analysis. In the component/experimental level, it is frequently employed as well. This paper demonstrates that the RELAP5 flow simulation of the AFIP-7 irradiation experiment which has a complicated 3D geometry/flow path deviates by ~28% from the flow evaluation through a computational fluid dynamics (CFD) simulation, which has been validated against a flow test performed at Oregon State University. Thermal safety compliance analysis of an experiment planned to be irradiated in the Advanced Test Reactor is usually performed using the finite element analysis code, Abaqus. This research reveals the disadvantages of the Abaqus simulation in the flow instability and departure from nucleate boiling evaluations via a conjugate heat transfer analysis of the AFIP-7 irradiation experiment. As a result, a detailed CFD simulation is suggested for irradiation experiments with complicated flow paths, rather than a simplified RELAP5 simulation or hand calculations. The validated simulation approach will be integrated with the Boehmite correlations to investigate the oxide growth prediction on the fuel cladding in Part II of this research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Thermal Experiments for Fractured Rock Characterization: Theoretical Analysis and Inverse Modeling

Abstract Field‐scale properties of fractured rocks play a crucial role in many subsurface applications, yet methodologies for identification of the statistical parameters of a discrete fracture network (DFN) are scarce. We present an inversion technique to infer two such parameters, fracture density and fractal dimension, from cross‐borehole thermal experiments data. It is based on a particle‐based heat‐transfer model, whose evaluation is accelerated with a deep neural network (DNN) surrogate that is integrated into a grid search. The DNN is trained on a small number of the heat‐transfer model runs and predicts the cumulative density function of the thermal field. The latter is used to compute fine posterior distributions of the (to be estimated) parameters. Our synthetic experiments reveal that fracture density is well constrained by data, while fractal dimension is harder to determine. Adding nonuniform prior information related to the DFN connectivity improves the inference of this parameter.

Zhou, Zitong↗
DOE OSTI2022

Project Description for Student Symposium 2022: Modeling Approach to Critical in the Upcoming CERBERUS Experiment

The Critical Experiment Reflected By copper to BettEr Understand Scattering [CERBERUS] is an integral experiment that will be executed at the end of FY23. The experiment is designed to study the intermediate energy range, in particular elastic and inelastic scattering of neutrons in copper. Approaching criticality safely is of utmost importance, and having a computer mode is a useful tool when determining changes that can safely be made to the experiment. Multiple simulations are needed to analyze the approach to critical, and manually creating MCNP input files is both tedious and error prone. To solve this problem, a python script was created to develop and run these input files.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Boson sampling with Gaussian input states: Toward efficient scaling and certification

A universal quantum computer of large scale is not available yet, however, intermediate models of quantum computation would still permit demonstrations of a quantum computational advantage over classical computing and could challenge the Extended Church-Turing Thesis. One of these models based on single photons interacting via linear optics is called Boson Sampling. Although Boson Sampling was demonstrated and the threshold to claim quantum computational advantage was achieved, the question of how to scale up Boson Sampling experiments remains. To make progress with this problem, here we present a practically achievable pathway to scale Boson Sampling experiments by combining continuous-variable quantum information and temporal encoding. Here, we propose the combination of switchable dual-homodyne and single-photon detections, the temporal loop technique, and scattershot-based Boson Sampling. We detail the required assumptions for concluding computational hardness for this configuration. Furthermore, this particular combination of techniques moves towards an efficient scaling and certification of Boson Sampling, all in a single experimental setup.

79 ASTRONOMY AND ASTROPHYSICS↗