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Physics successfully implements Lagrange multiplier optimization

Optimization is a major part of human effort. While being mathematical, optimization is also built into physics. For example, physics has the Principle of Least Action; the Principle of Minimum Power Dissipation, also called Minimum Entropy Generation; and the Variational Principle. Physics also has Physical Annealing, which, of course, preceded computational Simulated Annealing. Physics has the Adiabatic Principle, which, in its quantum form, is called Quantum Annealing. Thus, physical machines can solve the mathematical problem of optimization, including constraints. Binary constraints can be built into the physical optimization. In that case, the machines are digital in the same sense that a flip–flop is digital. A wide variety of machines have had recent success at optimizing the Ising magnetic energy. We demonstrate in this paper that almost all those machines perform optimization according to the Principle of Minimum Power Dissipation as put forth by Onsager. Further, we show that this optimization is in fact equivalent to Lagrange multiplier optimization for constrained problems. We find that the physical gain coefficients that drive those systems actually play the role of the corresponding Lagrange multipliers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

AdditiveFOAM: A Continuum Multiphysics Code for Additive Manufacturing

AdditiveFOAM is a computational framework that simulates transport phenomena in Additive Manufacturing (AM) processes. It is built on OpenFOAM (Weller et al., 1998), the leading free, open-source software package for computational fluid dynamics (CFD). OpenFOAM offers an extensible platform for solving complex multiphysics problems using state-of-the-art finite volume methods. AdditiveFOAM leverages these capabilities to develop specialized tools aimed at addressing challenges in AM processing. Metal additive manufacturing, also known as metal 3D printing, is an advanced manufacturing technique that creates physical parts from a three-dimensional (3D) digital model by melting metal powder or wire feedstock. A significant area of research in metal AM focuses on process planning to mitigate anomalous features during printing that are deleterious to part performance (e.g., porosity and cracking), as well as controlling localized microstructure and material properties. Given the high costs and substantial time requirements associated with experimental methods for qualifying new materials and processes, there is a compelling incentive for researchers to utilize advanced computational simulations. In this context, AdditiveFOAM offers a simulation framework to better understand undesirable features in printing, thereby enhancing process planning and reducing the reliance on labor-intensive experimental campaigns.

Coleman, John [Oak Ridge National Laboratory (ORNL↗

Light-Front Field Theory on Current Quantum Computers

We present a quantum algorithm for simulation of quantum field theory in the light-front formulation and demonstrate how existing quantum devices can be used to study the structure of bound states in relativistic nuclear physics. Specifically, we apply the Variational Quantum Eigensolver algorithm to find the ground state of the light-front Hamiltonian obtained within the Basis Light-Front Quantization (BLFQ) framework. The BLFQ formulation of quantum field theory allows one to readily import techniques developed for digital quantum simulation of quantum chemistry. This provides a method that can be scaled up to simulation of full, relativistic quantum field theories in the quantum advantage regime. As an illustration, we calculate the mass, mass radius, decay constant, electromagnetic form factor, and charge radius of the pion on the IBM Vigo chip. This is the first time that the light-front approach to quantum field theory has been used to enable simulation of a real physical system on a quantum computer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The SAS4A/SASSYS-1 Safety Analysis Code System, Version 5

The SAS4A/SASSYS-1 computer code is developed by Argonne National Laboratory for thermal, hydraulic, and neutronic analysis of power and flow transients in liquidmetal- cooled nuclear reactors (LMRs). SAS4A was developed to analyze severe core disruption accidents with coolant boiling and fuel melting and relocation, initiated by a very low probability coincidence of an accident precursor and failure of one or more safety systems. SASSYS-1, originally developed to address loss-of-decay-heat-removal accidents, has evolved into a tool for margin assessment in design basis accident (DBA) analysis and for consequence assessment in beyond-design-basis accident (BDBA) analysis. SAS4A contains detailed, mechanistic models of transient thermal, hydraulic, neutronic, and mechanical phenomena to describe the response of the reactor core, its coolant, fuel elements, and structural members to accident conditions. The core channel models in SAS4A provide the capability to analyze the initial phase of core disruptive accidents, through coolant heat-up and boiling, fuel element failure, and fuel melting and relocation. Originally developed to analyze oxide fuel clad with stainless steel, the models in SAS4A have been extended and specialized to metallic fuel with advanced alloy cladding. SASSYS-1 provides the capability to perform a detailed thermal/hydraulic simulation of the primary and secondary sodium coolant circuits and the balance-ofplant steam/water circuit. These sodium and steam circuit models include component models for heat exchangers, pumps, valves, turbines, and condensers, and thermal/hydraulic models of pipes and plena. SASSYS-1 also contains a plant protection and control system modeling capability, which provides digital representations of reactor, pump, and valve controllers and their response to input signal changes.

97 MATHEMATICS AND COMPUTING↗

Quantitative single-particle digital autoradiography with α-particle emitters for targeted radionuclide therapy using the iQID camera

Purpose: Alpha-emitting radionuclides exhibit a potential advantage for cancer treatments because they release large amounts of ionizing energy over a few cell diameters (50–80 μm), causing localized, irreparable double-strand DNA breaks that lead to cell death. Radioimmunotherapy (RIT) approaches using monoclonal antibodies labeled with α emitters may thus inactivate targeted cells with minimal radiation damage to surrounding tissues. Tools are needed to visualize and quantify the radioactivity distribution and absorbed doses to targeted and nontargeted cells for accurate dosimetry of all treatment regimens utilizing α particles, including RIT and others (e.g., Ra-223), especially for organs and tumors with heterogeneous radionuclide distributions. The aim of this study was to evaluate and characterize a novel single-particle digital autoradiography imager, the ionizing-radiation quantum imaging detector (iQID) camera, for use in α-RIT experiments. Methods: The iQID camera is a scintillator-based radiation detection system that images and identifies charged-particle and gamma-ray/x-ray emissions spatially and temporally on an event-by-event basis. It employs CCD-CMOS cameras and high-performance computing hardware for real-time imaging and activity quantification of tissue sections, approaching cellular resolutions. In this work, the authors evaluated its characteristics for α-particle imaging, including measurements of intrinsic detector spatial resolutions and background count rates at various detector configurations and quantification of activity distributions. The technique was assessed for quantitative imaging of astatine-211 ({sup 211}At) activity distributions in cryosections of murine and canine tissue samples. Results: The highest spatial resolution was measured at ∼20 μm full width at half maximum and the α-particle background was measured at a rate as low as (2.6 ± 0.5) × 10{sup −4} cpm/cm{sup 2} (40 mm diameter detector area). Simultaneous imaging of multiple tissue sections was performed using a large-area iQID configuration (ø 11.5 cm). Estimation of the {sup 211}At activity distribution was demonstrated at mBq/μg-levels. Conclusions: Single-particle digital autoradiography of α emitters has advantages over traditional film-based autoradiographic techniques that use phosphor screens, in terms of spatial resolution, sensitivity, and activity quantification capability. The system features and characterization results presented in this study show that the iQID is a promising technology for microdosimetry, because it provides necessary information for interpreting alpha-RIT outcomes and for predicting the therapeutic efficacy of cell-targeted approaches using α emitters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Influence of Pore Water on the Fracture of Silica Sand at Particle Scale

The fracture of particles has a significant influence on the engineering behavior of granular materials. There are no reported conclusive answers in the literature to explain the influence of pore water on the fracture of sand, gravel, railroad ballast rock, aggregates, rockfill, and so on. Here, in this paper, two novel techniques were adopted to investigate the influence of pore water on the fracture of natural silica sand at the particle scale. The three-dimensional (3D) synchrotron microcomputed tomography (SMT) imaging technique was used to acquire and analyze multiple 3D images of specimens composed of wetted silica sand that were subjected to confined one-dimensional (1D) compression loading up to the fracture stage. A few representative particles were identified and digitally separated from the liquid water and gas phases. The 3D SMT images offer clear experimental evidence of the phase transition of water from liquid to gas within the opening cracks. In addition, a computational fluid dynamics numerical simulation framework for water flow into an opening crack was adopted and the results show that the fast opening of the crack induced cavitation, water phase transition, and water hammer effects. The results of the numerical simulations agree with the confined 1D compression experiments where the onset of the bubbles (gas phase) within the crack is mainly generated during the secondary cavitation stage, and the generated bubble near the crack mouth opening resulted from the primary cavitation, which was directly caused by the crack expansion. The results reported in this paper present a new cavitation phenomenon that occurs during particle fracture, which offers a physics-based explanation of why water-wetted sand fractures at smaller stresses than dry and can pave the way for more in-depth future studies on the fracture of water-wetted sand.

cavitation↗

Digitally manufactured air plasma-on-water reactor for nitrate production

The sustainable production of food to support the increasing world population is one of humanity’s most pressing challenges. Plasma activated water, produced using renewable energy, can help fulfill plants’ needs in sustainable agriculture approaches. The design, implementation, and characterization of a digitally manufactured air plasma-on-water reactor (POWR) for the synthesis of nitrate as green nitrogen fertilizer is presented. The interaction of air plasma-generated reactive oxygen and nitrogen species with water produces nitrate (NO 3 - ) and related species, which are the main nitrogen-containing nutrients for plants. The mild conditions of the operation of the POWR opens the possibility to use plastics, particularly through digital manufacturing strategies such as 3D-printing, for its fabrication. A pin-to-plate reactor configuration powered by high-voltage alternating power is chosen due to its simplicity and efficacy. A computational thermal-fluid model is used to evaluate the design and attain expected operational characteristics. The experimental characterization of the POWR encompassed design and operation parameters, namely electrode-water spacing, air flow rate, and voltage level. A machine learning approach is implemented to extract and quantify characteristic features of the plasma–water interaction, such plasma volume and plasma–water interface area. Experimental results revealed that the nitrate production rate varies linearly with dimensionless plasma volume. The design, fabrication, and characterization methods presented can be adapted to other POWRs and help enable on-demand nitrogen fertilizer production at low environmental and economic cost.

Physics↗

DS-GL: Advancing Graph Learning via Harnessing the Power of Nature within Dynamic Systems

With the rapid digitization of the world, an increasing number of real-world applications are turning to nonEuclidean data, modeled as graphs. Due to their intrinsic high complexity and irregularity, learning from graph data demands tremendous computational power. Recently, CMOS-compatible Ising machines, i.e., dynamic systems composed of CMOS components, have emerged as a new approach that harnesses the inherent power of natural annealing within dynamic systems to efficiently resolve binary optimization problems and have been adopted for traditional graph computation, such as max-cut. However, when performing complex Graph Learning (GL) tasks, Ising machines face significant hurdles: (i) they are inherently binary and thus ill-suited for real-valued problems; (ii) their expensive all-to-all coupling network that guarantees effective natural annealing poses daunting scalability concerns. To address these challenges, this paper proposes a nature-powered graph learning framework dubbed DS-GL, which is the first effort to transform the process of solving graph learning problems into the natural annealing process within a parameterized dynamic system embodied as a CMOS chip. To tackle the two major hurdles, DS-GL first augments the Ising machine architecture to modify the self-reaction term of its Hamiltonian function from linear to quadratic, effectively serving as an energy regulator. This adjustment maintains the system’s original physical interpretation while enabling it to process continuous, real-valued data. Second, to address the scaling issue, DS-GL further upgrades the real-valued dense Ising machine by decomposing it into a mesh-based multi-PE dynamic system that supports efficient distributed spatial-temporal co-annealing across different PEs through sparse interconnects. By exploiting the inherent sparsity and component structures in real-world graphs, DS-GL is able to map complex graph learning tasks onto the scalable dynamic system while maintaining high accuracy. Evaluations with three diverse GL applications across six real-world datasets, including traffic flow and COVID-19 prediction, show that DS-GL can deliver from 102× to 106× speedups and 500× energy reduction over Graph Neural Networks on GPUs, with 5% - 20% accuracy enhancement.

Song, Ruibing↗

Enabling Pulse-level Programming, Compilation, and Execution in XACC

Noisy gate-model quantum processing units (QPUs) are currently available from vendors over the cloud, and digital quantum programming approaches exist to run low-depth circuits on physical hardware. These digital representations are ultimately lowered to pulse-level instructions by vendor quantum control systems to affect unitary evolution representative of the submitted digital circuit. Vendors are beginning to open this pulse-level control system to the public via specified interfaces. Robust programming methodologies, software frameworks, and backend simulation technologies for this analog model of quantum computation will prove critical to advancing pulse-level control research and development. Prototypical use cases for this include error mitigation, optimal pulse control, and physics-inspired pulse construction. Here we present an extension to the XACC quantum-classical software framework that enables pulse-level programming for superconducting, gate-model quantum computers, and a novel, general, and extensible pulse-level simulation backend for XACC that scales on classical compute clusters via MPI. Our work enables custom backend Hamiltonian definitions and gate-level compilation to available pulses with a focus on performance and scalability. We end with a demonstration of this capability, and show how to use XACC for pertinent pulse-level programming tasks.

97 MATHEMATICS AND COMPUTING↗

SU-C-204-02: Improved Patient-Specific Optimization of the Stopping Power Calibration for Proton Therapy Planning Using a Single Proton Radiography

Purpose: We present an improved method to calculate patient-specific calibration curves to convert X-ray computed tomography (CT) Hounsfield Unit (HU) to relative stopping powers (RSP) for proton therapy treatment planning. Methods: By optimizing the HU-RSP calibration curve, the difference between a proton radiographic image and a digitally reconstructed X-ray radiography (DRR) is minimized. The feasibility of this approach has previously been demonstrated. This scenario assumes that all discrepancies between proton radiography and DRR originate from uncertainties in the HU-RSP curve. In reality, external factors cause imperfections in the proton radiography, such as misalignment compared to the DRR and unfaithful representation of geometric structures (“blurring”). We analyze these effects based on synthetic datasets of anthropomorphic phantoms and suggest an extended optimization scheme which explicitly accounts for these effects. Performance of the method is been tested for various simulated irradiation parameters. The ultimate purpose of the optimization is to minimize uncertainties in the HU-RSP calibration curve. We therefore suggest and perform a thorough statistical treatment to quantify the accuracy of the optimized HU-RSP curve. Results: We demonstrate that without extending the optimization scheme, spatial blurring (equivalent to FWHM=3mm convolution) in the proton radiographies can cause up to 10% deviation between the optimized and the ground truth HU-RSP calibration curve. Instead, results obtained with our extended method reach 1% or better correspondence. We have further calculated gamma index maps for different acceptance levels. With DTA=0.5mm and RD=0.5%, a passing ratio of 100% is obtained with the extended method, while an optimization neglecting effects of spatial blurring only reach ∼90%. Conclusion: Our contribution underlines the potential of a single proton radiography to generate a patient-specific calibration curve and to improve dose delivery by optimizing the HU-RSP calibration curve as long as all sources of systematic incongruence are properly modeled.

60 APPLIED LIFE SCIENCES↗

Pushing the Dark-Matter Limit: The LUX-Zeplin (LZ) Experiment (Final Report)

This report highlights the accomplishments of the dark-matter group of the University of Rochester during the project period. During the grant period, all of our responsibilities for LUX were completed. Several papers describing the results of LUX analyses carried out by the Rochester group were published. The success of the Rochester trigger electronics, developed for LUX, resulted in it being selected to provide the digital platform for LZ. The PI is leading an excellent team of engineers, scientists, and students to provide the signal processing electronics, the control and monitoring system for the LZ detector, and the online computing infrastructure to process the LZ data and transfer them to the US Data Center at NERSC. During the grant period most of the R&D and prototyping of the LZ electronics was completed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Digital pulse processing for NaI(Tl) detectors

We apply two different post-processing techniques to digital pulses induced by photons in a NaI(Tl) detector and compare the obtained energy resolution to the standard analog approach. Our digital acquisition approach is performed using a single-stage acquisition with a fast digitizer. Both the post-processing techniques we propose rely on signal integration. In the first, the pulse integral is calculated by directly numerically integrating the pulse digital samples, while in the second the pulse integral is estimated by a model-based fitting of the pulse. Our study used a 7.62 cm×7.62 cm cylindrical NaI(Tl) detector that gave a 7.60% energy resolution (at 662 keV), using the standard analog acquisition approach, based on a pulse shaping amplifier. The new direct numerical integration yielded a 6.52% energy resolution. The fitting approach yielded a 6.55% energy resolution, and, although computationally heavier than numerical integration, is preferable when only the early samples of the pulse are available. We also evaluated the timing performance of a fast–slow detection system, encompassing an EJ-309 and a NaI(Tl) scintillator. Here, we use two techniques to determine the pulse start time: constant fraction discrimination (CFD) and adaptive noise threshold timing (ANT), for both the analog and digital acquisition approach. With the analog acquisition approach, we found a system time resolution of 5.8 ns and 7.3 ns, using the constant fraction discrimination and adaptive noise threshold timing, respectively. With the digital acquisition approach, a time resolution of 1.2 ns was achieved using the ANT method and 3.3 ns using CFD at 50% of the maximum, to select the pulse start time. Finally, the proposed direct digital readout and post-processing techniques can improve the application of NaI(Tl) detectors, traditionally considered ‘slow’, for fast counting and correlation measurements, while maintaining a good measurement of the energy resolution.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Targeted modification of hardware trojans

The use of untrusted design tools, components, and designers, coupled with untrusted device fabrication, introduces the possibility of malicious modifications being made to integrated circuits (ICs) during their design and fabrication. These modifications are known as hardware trojans. The widespread use of commercially purchased 3rd party intellectual property (3PIP) and commercial design tools extends even into trusted design flows. Unfortunately, due to the theoretical result that there is no program that can decide whether any other program will eventually halt, we know that the properties of a program, or circuit, cannot be known in advance of running it. While we can design a circuit to meet some functional specification and generate a simulation or test suite to obtain at least probabilistic confidence that the circuit implements the intended functionality, we cannot test a circuit for unintended functionality due to the combinatorially large state space. To address these concerns, we have developed a design-time method for automatically and systematically modifying portions of a design that exhibit characteristics of hardware trojans. After each modification, the functionality of the design is verified against a comprehensive simulation suite to ensure that the intended circuit functionality has not been changed. This approach can be applied to any digital circuit and does not rely on secret keys or obfuscation.

97 MATHEMATICS AND COMPUTING↗

Digitizing Curves from LA-10860 to be Used in CritView

This report documents the digitization of figures from LA-10860-MS in order to import the data into the CritView software application. The original figures were created by Los Alamos National Laboratory and the latest revision was released in 1986. All figures were digitized using Engauge Digitizer (ver. 12.1) .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A Holistic Algorithmic Approach to Improving Accuracy, Robustness, and Computational Efficiency for Atmospheric Dynamics

Atmospheric weather and climate models must perform simulations very quickly to be useful. Therefore, modelers have traditionally focused on reducing computations as much as possible. However, in our new era of increasingly compute-capable hardware, data movement is now the prohibiting expense. This study examines the computational benefits of a new algorithmic approach to modeling atmospheric dynamics on scales relevant to weather and climate simulation. Rather than minimizing computations, this new approach considers the larger problem more holistically, including spatial accuracy, temporal accuracy, robustness (i.e., oscillations), on-node efficiency, and internode data transfers together at once. Numerical experiments demonstrate how computations can be strategically increased to simultaneously address each of these constraints while reducing data movement to adapt to modern accelerated hardware. The new algorithm can achieve at times up to 80% peak floating point throughput in single precision on the Nvidia Tesla V100 GPU, where the traditional approach is shown to only achieve single-digit floating point efficiency. Further, the new algorithm is twice as fast as a standard Runge--Kutta time integrator, and high-order accuracy with Weighted Essentially Non-Oscillatory (WENO) limiting came at less than 30% additional runtime cost on a GPU, thus increasing the accuracy per degree of freedom.

54 ENVIRONMENTAL SCIENCES↗

Automated detection of mild cognitive impairment and dementia from voice recordings: A natural language processing approach

Automated computational assessment of neuropsychological tests would enable widespread, cost-effective screening for dementia. A novel natural language processing approach is developed and validated to identify different stages of dementia based on automated transcription of digital voice recordings of subjects’ neuropsychological tests conducted by the Framingham Heart Study (n = 1084). Transcribed sentences from the test were encoded into quantitative data and several models were trained and tested using these data and the participants’ demographic characteristics. Average area under the curve (AUC) on the held-out test data reached 92.6%, 88.0%, and 74.4% for differentiating Normal cognition from Dementia, Normal or Mild Cognitive Impairment (MCI) from Dementia, and Normal from MCI, respectively. The proposed approach offers a fully automated identification of MCI and dementia based on a recorded neuropsychological test, providing an opportunity to develop a remote screening tool that could be adapted easily to any language.

neuropsychological↗

Virtual Infrastructure Twins: Software Testing Platforms for Computing-Instrument Ecosystems

Science ecosystems are being built by federating computing systems and instruments located at geographically distributed sites over wide-area networks. These computing-instrument ecosystems are expected to support complex workflows that incorporate remote, automated AI-driven science experiments. Their realization, however, requires various designs to be explored and software components to be developed, in order to support the orchestration of distributed computations and experiments. It is often too expensive, infeasible, or disruptive for the entire ecosystem to be available during the typically long software development and testing periods. We propose a Virtual Infrastructure Twin (VIT) of the ecosystem that emulates its network and computing components, and incorporates its instrument software simulators. It provides a software environment nearly identical to the ecosystem to support early development and testing, and design space exploration. We present a brief overview of previous digital infrastructure twins that culminated in the VIT concept, including (i) the virtual science network environment for developing software-defined networking solutions, and (ii) the virtual federated science instrument environment for testing the federation software stack and remote instrument control software. We briefly describe VITs for Nion microscope steering and access to GPU systems.

Rao, Nageswara↗