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pnnl-predictive-phenomics/csc043-gem

Genome-Scale Metabolic Model Continuous Validation with Memote for CarbStor Community Member Paenibacillus These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity.

Zucker, Jeremy [Pacific Northwest National Laborat↗

Cybersecurity Enhancement in Digital Substations: Hidden Markov Model-Based Smart Cyber Switching and Threat Response

The rising incidence of cyber-attacks on critical infrastructure and power grids poses significant threats to the stability and reliability of electrical substations, with potentially devastating consequences such as extended blackouts. This paper introduces an advanced cybersecurity framework aimed at safeguarding IEC 61850-based substations through the integration of software-defined networking (SDN) and digital twin (DT) technologies. The proposed DT-based framework employs smart cyber switching (SCS) for proactive threat mitigation and concurrent intelligent electronic device (CIED) for swift system restoration, thereby maintaining continuous operational integrity and robust cybersecurity defenses. Central to this framework is the adaptive port controller (APC), which enables dynamic port management to adapt to evolving threats, and an intrusion detection system (IDS) designed to detect and neutralize malicious attacks on IEC 61850-based sampled value (SV) and generic object-oriented substation event (GOOSE) messages within the substation’s communication network. Further, novel predictive intrusion detection and response (PIDR) algorithm is implemented on a digital substation (DS) to predict the best route to be taken by the attacker. The efficacy of these comprehensive cybersecurity frameworks is validated through rigorous simulations and a hardware-in-the-loop (HIL) testbed, showcasing the system’s ability to sustain substation operations amidst cyber-attacks.

Digital substation↗

Membrane assisted continuous production of solvents with integrated solvent removal using liquid-liquid extraction

The aim was to demonstrate an industrially relevant pilot scale integrated process to produce butanol and other solvents from lignocellulosic sugars produced with AVAP® biomass fractionation technology from southern pine wood. The concentrated sugars were concurrently fermented using genetically engineered Clostridium acetobutylicum to n-butanol, acetone, isopropanol and ethanol in continuous membrane assisted cell recycle fermentation with steady-state solvent productivity exceeding 10 g/L/h. The solvents from the cell free permeate were recovered with extractant of butyl butyrate in a continuous liquid-liquid extraction column and aqueous product (raffinate) along with unused sugars, nutrients, and metabolic intermediates were recycled back to the fermentors. The total solvent yield approached 0.30 g/g sugars.

09 BIOMASS FUELS↗

Final Report for CCS Cross-Layer Reliability Visioning Study

The geometric rate of improvement of transistor size and integrated circuit performance known as Moore's Law has been an engine of growth for our economy, enabling new products and services, creating new value and wealth, increasing safety, and removing menial tasks from our daily lives. Affordable, highly integrated components have enabled both life-saving technologies and rich entertainment applications. Anti-lock brakes, insulin monitors, and GPS-enabled emergency response systems save lives. Cell phones, internet appliances, virtual worlds, realistic video games, and mp3 players enrich our lives and connect us together. Over the past 40 years of silicon scaling, the increasing capabilities of inexpensive computation have transformed our society through automation and ubiquitous communications. Looking forward, increasing unpredictability threatens our ability to continue scaling integrated circuits at Moore's Law rates. As the transistors and wires that make up integrated circuits become smaller, they display both greater differences in behavior among devices designed to be identical and greater vulnerability to transient and permanent faults. Conventional design techniques expend energy to tolerate this unpredictability by adding safety margins to a circuit's operating voltage, clock frequency or charge stored per bit. However, the rising energy costs needed to compensate for increasing unpredictability are rapidly becoming unacceptable in today's environment where power consumption is often the limiting factor on integrated circuit performance and energy efficiency is a national concern. Reliability and energy consumption are both reaching key inflection points that, together, threaten to reduce or end the benefits of feature size reduction. To continue beneficial scaling, we must use a cross-layer, Jull-system-design approach to reliability. Unlike current systems, which charge every device a substantial energy tax in order to guarantee correct operation in spite of rare events, such as one high-threshold transistor in a billion or one erroneous gate evaluation in an hour of computation, cross-layer reliability schemes make reliability management a cooperative effort across the system stack, sharing information across layers so that they only expend energy on reliability when an error actually occurs. Figure 1 illustrates an example of such a system that uses a combination of information from the application and cheap architecture-level techniques to detect errors. When an error occurs, mechanisms at higher levels in the stack correct the error, efficiently delivering correct operation to the user in spite of errors at the device or circuit levels. In the realms of memory and communication, engineers have a long history of success in tolerating unpredictable effects such as fabrication variability, transient upsets, and lifetime wear using information sharing, limited redundancy, and cross-layer approaches that anticipate, accommodate, and suppress errors. Networks use a combination of hardware and software to guarantee end-toend correctness. Error-detection and correction codes use additional information to correct the most common errors, single-bit transmission errors. When errors occur that cannot be corrected by these codes, the network protocol requests re-transmission of one or more packets until the correct data is received. Similarly, computer memory systems exploit a cross-layer division of labor to achieve high performance with modest hardware. Rather than demanding that hardware alone provide the virtual memory abstraction, software page-fault and TLB-miss handlers allow a modest piece of hardware, the TLB, to handle the common-case operations on a cyc1e-by-cycle basis while infrequent misses are handled in system software. Unfortunately, mitigating logic errors is not as simple or as well researched as memory or communication systems. This lack of understanding has led to very expensive solutions. For example, triple-modular redundancy masks errors by triplicating computations in either time or area. This mitigation methods imposes a 200% increase in energy consumption for every operation, not just the uncommon failure cases. At a time when computation is rapidly becoming part of our critical civilian and military infrastructure and decreasing costsfor computation are fueling our economy and our well being, we cannot afford increasingly unreliable electronics or a stagnation in capabilities per dollar, watt, or cubic meter. If researchers are able to develop techniques that tolerate the growing unpredictability of silicon devices, Moore's Law scaling should continue until at least 2022. During this 12-year time period, transistors, which are the building blocks of electronic devices, will scale their dimensions (feature sizes) from 45nm to 4.5nm.

99 GENERAL AND MISCELLANEOUS↗

Electric-Field-Driven Localization of Molecular Nanowires in Wafer-Scale Nanogap Electrodes

As integrated circuits continue to scale toward the atomic limit, bottom-up processes, such as epitaxial growth, have come to feature prominently in their fabrication. At the same time, chemistry has developed highly tunable molecular semiconductors that can perform the functions of ultimately scaled circuit components. Hybrid techniques that integrate programmable structures comprising molecular components into devices however are sorely lacking. Here we demonstrate a wafer-scale process that directs the localization of a conductive polymer, M w = 20 kg mol –1 polyaniline, from dilute solutions into 50 nm vertical nanogap device architectures using electric-field-driven self-assembly. The resulting metal–polymer–metal junctions were characterized by electron microscopy, Raman spectroscopy and transport measurements demonstrating that our technique is highly selective, assembling conductive polymers only in electrically activated nanogaps. Our results represent a step toward scalable hybrid nanoelectronics that seamlessly integrate established lithographic top-down fabrication with bottom-up synthesized molecular functional circuit components.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Yield and Water Quality Impacts of Field‐Scale Integration of Willow into a Continuous Corn Rotation System

Agricultural landscape design has gained recognition by the international environmental and development community as a strategy to address multiple goals in land, water, and ecosystem service management; however, field research is needed to quantify impacts on specific local environments. The production of bioenergy crops in specific landscape positions within a grain‐crop field can serve the dual purpose of producing cellulosic biomass (nutrient recovery) while also providing regulating ecosystem services to improve water quality (nutrient reduction). The effectiveness of such a landscape design was evaluated by the strategic placement of a 0.8‐ha short‐rotation shrub willow ( Salix miyabeana Seemen) bioenergy buffer along marginal soils in a 6.5‐ha corn ( Zea mays L.) field in a 6‐yr field study in central Illinois. The impact of willow integration on water quality (soil water, shallow groundwater leaching, and crop nutrient uptake) and quantity (soil moisture and transpiration) was monitored in comparison with corn in the willow's first cycle of growth. Willows significantly reduced nitrate leachate in shallow subsurface water by 88% while maintaining adequate nutrient and water usage. Results suggest that willows offer an efficient nutrient‐reduction strategy and may provide additional ecosystem services and benefits, including enhanced soil health. However, low values for calculated willow biomass will need to be readdressed in the future as harvest data become available to understand contributing factors that affected productivity beyond nutrient availability. Core Ideas • We assessed impacts of shrub willow integration within an agricultural landscape. • Nitrate leachate was significantly reduced by willow buffers in an Illinois cornfield. • Willows used water resources differently than corn with time. • Improved soil health seen under willow will continue to be monitored. • Influencing factors contributing to low willow biomass will be assessed in the future.

Zumpf, Colleen↗

Application of Artificial Intelligence/Machine Learning to Operations Research

This report examines the transformative impact of Artificial Intelligence (AI) and Machine Learning (ML) on operations research, private industry, and government sectors, highlighting their applications in automating processes, enhancing decision-making, and optimizing complex systems. AI/ML technologies have revolutionized industries through predictive maintenance, supply chain optimization, and autonomous systems, while also advancing public safety and defense operations. However, challenges such as data integrity, model transparency, and the need for human oversight persist, particularly in high-consequence environments. The report emphasizes the critical role of explainable AI (XAI) and human-computer interaction models like Human-in-the-Loop (HITL) and Human-on-the-Loop (HOTL) in fostering trust and accountability. Balancing automation with ethical responsibility and transparency is essential for the continued successful integration of AI/ML into operational and strategic decision-making frameworks.

97 MATHEMATICS AND COMPUTING↗

ELECTRONICS UPGRADE TO THE SAVANNAH RIVER NATIONAL LABORATORY COULOMETER FOR PLUTONIUM AND NEPTUNIUM ASSAY

The Savannah River Site (SRS) has the analytical measurement capability to perform high-precision plutonium concentration measurements by controlled-potential coulometry. State-of-the-art controlled-potential coulometers were designed and fabricated by the Savannah River National Laboratory and installed in the Analytical Laboratories process control laboratory. The Analytical Laboratories uses coulometry for routine accountability measurements of and for verification of standard preparations used to calibrate other plutonium measurement systems routinely applied to process control, nuclear safety, and other accountability applications. The SRNL Coulometer has a demonstrated measurement reliability of {approx}0.05% for 10 mg samples. The system has also been applied to the characterization of neptunium standard solutions with a comparable reliability. The SRNL coulometer features: a patented current integration system; continuous electrical calibration versus Faraday's Constants and Ohm's Law; the control-potential adjustment technique for enhanced application of the Nernst Equation; a wide operating room temperature range; and a fully automated instrument control and data acquisition capability. Systems have been supplied to the International Atomic Energy Agency (IAEA), Russia, Japanese Atomic Energy Agency (JAEA) and the New Brunswick Laboratory (NBL). The most recent vintage of electronics was based on early 1990's integrated circuits. Many of the components are no longer available. At the request of the IAEA and the Department of State, SRNL has completed an electronics upgrade of their controlled-potential coulometer design. Three systems have built with the new design, one for the IAEA which was installed at SAL in May 2011, one system for Los Alamos National Laboratory, (LANL) and one for the SRS Analytical Laboratory. The LANL and SRS systems are undergoing startup testing with installation scheduled for this summer.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Space Station design integration

This paper discusses the top Program level design integration process which involves the integration of a US Space Station manned base that consists of both US and international Elements. It explains the form and function of the Program Requirements Review (PRR), which certifies that the program is ready for preliminary design, the Program Design Review (PDR), which certifies the program is ready to start the detail design, and the Critical Design Review (CDR), which certifies that the program is completing a design that meets the Program objectives. The paper also discusses experience, status to date, and plans for continued system integration through manufacturing, testing and final verification of the Space Station system performance.

Carlisle, Richard F.↗

Wigner phase space distribution via classical adiabatic switching

Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if the perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sizing and Location Selection of Medium‐Voltage Back‐to‐Back Converters for DER‐Dominated Distribution Systems

Medium‐voltage back‐to‐back (MVB2B) converters can connect two distribution systems and quantifiably transfer power between them. This function can enable the MVB2B converter to exchange distributed energy resource (DER)‐generated power between two systems and bring significant value to enhancing distribution system DER adoption. Our previous work analysed and demonstrated the value MVB2B converter can bring to DER integration. As continuous work, this paper presents a methodology that helps address the MVB2B converter sizing and location selection problem in distribution systems with high DER penetrations. The proposed methodology aims to address three critical problems for MVB2B converter implementation in the real world: (1) which distribution systems are better to be connected, (2) what converter size is appropriate for connecting the distribution systems, and (3) where the optimal connection points are in the systems for connecting the MVB2B converter. The proposed methodology has been demonstrated by case studies that include various scenarios involving distribution systems with different dominated load types and high photovoltaic penetrations. The results demonstrate that selecting the optimal converter size based on net revenue and time of return considerations leads to a balance between maximizing energy savings and minimizing financial payback periods. Furthermore, feeder pair selection based on load profile standard deviation effectively identifies systems that derive the greatest value from MVB2B integration. Finally, an optimized connection point selection approach using a voltage load sensitivity matrix ensures minimal system impact while facilitating efficient power exchange. These findings provide practical insights for the real‐world deployment of MVB2B converters to enhance DER hosting capacity and improve grid resilience.

14 SOLAR ENERGY↗

PipeSight: A High-Performance Computing Platform for Pipeline Integrity Management

The Phase I feasibility study completed as part of this project has led to a number of innovative technologies being developed and has laid the foundation for a successful Phase II effort to commercialize a platform for managing the integrity of pipelines for the damage mechanisms of the new, hybrid-energy based economy. To ground the development efforts and direction of the project, an extensive market research and customer discovery effort was undertaken early in Phase I. Through this effort, a number of pipeline owners and operators were interviewed, and the following key findings were discovered about the pipeline industry: • Small pipeline operators do not have the central engineering groups necessary to perform their own independent analysis of inspection data, but instead rely on summarized tally sheets provided to them by inspection service providers. • The time it takes to go from an inspection to a completed engineering assessment, even for small segments of pipeline, can take anywhere from 30-120 days. During this delay, critical threats can (and have been known to) cause failures. • Uncertainty is often not accounted for in the assessment of pipeline integrity. The tally sheets provided by third-party service providers are almost always deterministic in nature, identifying threats that present a concern only to the current (not the future) integrity of the pipeline. • It is uncommon to apply the latest technologies to perform advanced assessments of damaged pipelines. There is a desire to use more advanced analysis capabilities to assess threats. Many pipeline operators indicated that they would often excavate a pipeline to perform an inspection and find that the damage was not as bad as they anticipated, thus using limited resources unnecessarily. Companies are not consistent in their use of inspection data to determine corrosion rates, and those that do only calculate deterministic corrosion rates. • The industry has prominently relied on time-based inspections but has recently started to transition to risk-based inspections. However, there appears to be no uniform guidance on how to do so while properly accounting for all sources of uncertainty. • Companies are not storing inspection data in a manner that allows for the ready determination of temporal trends. • Predictive maintenance principles and practices are beginning to be used by early adopters • Some pipelines are being re-purposed to transport different process fluids than they were designed for, e.g., H 2 and CO 2 rich process streams to serve the new hybrid-energy based economy, which are presenting new integrity concerns for the existing pipeline network that crisscrosses the United States. As a result of these discoveries, we were able to target the development efforts in Phase I to best serve the needs of the industry. In Phase I, we developed a way to correlate multiple large-scale scans of the pipeline to determine a probabilistic corrosion rate that accounts for all sources of error and uncertainty in the inspection process. This probabilistic corrosion rate can be used to predict the future thickness distribution of the pipe wall. We demonstrate how this analysis may be performed in an analytical fashion and has been implemented in such a manner that it can be readily distributed using GPU computing through integration of the Kokkos programming model. We also make a very novel extension of the analytical corrosion rate model to Bayesian Networks (an explainable AI technique) that can account for non-parametric distributions of corrosion rates. With the predictions made above for the probabilistic corrosion rate and corresponding future distribution of the pipe wall thickness, we can assess the integrity of the pipeline through the use of a probabilistic engineering assessment. We developed a novel screening data analysis approach that can rapidly identify ‘hotspots’ (local thin areas) where the integrity of the pipeline is a concern. Once more, we implemented this screening approach in C++ to leverage GPU computing via the Kokkos programming model. After the critical hotspots are identified, we developed a program that can automatically generate an advanced finite element model of the damaged regions. Since the number of damaged regions that require advanced analysis can number in the thousands, we integrated an open-source container-native workflow engine for orchestrating parallel jobs on the cloud. Initially, these advanced numerical models were only designed to account for loading due to internal pressure. However, in a slight pivot from the initial Phase I proposal, we developed a complete pipe stress analysis program (called Simflex) which can simulate the complete pipeline and its response to thermal expansion, pressure, thermal bowing, weight, wind, earthquake, support displacement, support friction and external forces. This pipe stress analysis program was written generically, to handle any piping system, but contains the features needed to model long pipelines (i.e., it incorporates a model for soil mechanics and can account for the nonlinear boundary conditions necessary to simulate long underground pipelines). This pipe stress analysis program can simulate any segment of the pipeline (simple or complex) under any set of conditions and loads, to determine the supplemental loads (axial forces and bending moments) at the location of damage. This enables the most accurate state of stress to be accounted for in the pipeline, which can prove critical when evaluating the integrity of a damaged region. In the process of developing the technologies to perform the integrity assessment of the pipeline, we also extended one of the industry standard approaches for performing the assessment of local thin areas that extend more in the circumferential direction than the longitudinal direction of the pipeline. This approach was presented to the API 579-1/AS ME FFS-1 steering committee in November 2021 for consideration in the next edition of the industry standard for Fitness-For-Service (expected to be released in 2023). To help pipeline operators make decisions with the results on any integrity assessment, we developed a new approach to the life-cycle management of pipelines which uses a Bayesian Decision Network. The network is designed to help pipeline operators plan and prioritize inspection activities and ultimately make smarter, more cost-effective decisions. The Bayesian approach accounts for all sources of uncertainty and carries them through to the final optimal decisions, providing a probabilistic framework for optimizing inspection intervals. The proof-of-concept networks developed in the feasibility study are complete, verified, and are focused on a subset of the pipeline. To expand this novel approach to the scale necessary for an entire network of pipelines in Phase II, we will leverage the DOE-funded Bengi solver for industrial-scale decision making with Bayesian Networks [22]. Once implemented, we will be able to provide the pipeline industry with a much-needed tool for optimal inspection planning using truly explainable artificial intelligence (XAI). To handle all of these advanced capabilities into a cloud-based platform, the architecture of the Equity Engineering Cloud (EEC) was extended to include Argo Workflows, a framework capable of distributing and managing a massive number of jobs that consume their own resources, such that thousands of serial finite element simulations can be run in parallel. As part of this substantial undertaking, we also integrated Argo Continuous Delivery (CD) into the EEC, to aid with the rapid prototyping and iterations that will be imperative to the success of the PipeSight platform’s Agile development process in Phase II. As part of the pipe stress analysis program, we also developed a custom visualizer that leverages the DOE-funded VTK visualization library. We added custom contouring capabilities and a means for interacting visually with both the inputs and outputs of the pipe stress analysis program. We also developed routines for automating the post-processing of the finite element simulations to determine if any failure criteria are met and to visualize the deformations, stresses and strains in ParaView using the exodus II file format (a subset of netCDF).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Discovery of Graphene-Water Membrane Structure: Toward High-Quality Graphene Process

It is widely accepted that solid-state membranes are indispensable media for the graphene process, particularly transfer procedures. But these membranes inevitably bring contaminations and residues to the transferred graphene and consequently compromise the material quality. This study reports a newly observed free-standing graphene-water membrane structure, which replaces the conventional solid-state supporting media with liquid film to sustain the graphene integrity and continuity. Experimental observation, theoretical model, and molecular dynamics simulations consistently indicate that the high surface tension of pure water and its large contact angle with graphene are essential factors for forming such a membrane structure. More interestingly, water surface tension ensures the flatness of graphene layers and renders high transfer quality on many types of target substrates. This report enriches the understanding of the interactions on reduced dimensional material while rendering an alternative approach for scalable layered material processing with ensured quality for advanced manufacturing.

36 MATERIALS SCIENCE↗

Axial Tensile Failure Analysis of SiC{sub f}/Ti Composite Based on Continuum Cohesive Zone Model

In this paper, the failure behavior of SiC fiber-reinforced Ti-6Al-4V matrix composite (SiC{sub f}/Ti) under longitudinal loads was studied experimentally and theoretically. Experimental results show that the interface of SiC{sub f}/Ti composite is continuous and integral. Through SEM observations, it was found that transverse matrix cracks initiated from the debonding region of the interface. A three-dimensional representative volume element was developed to simulate the failure process of SiC{sub f}/Ti-6Al-4V composite. A continuum cohesive zone model is employed to describe the debonding behavior at the interface, compared with a discrete one. More accurate simulated results were obtained by a continuum cohesive zone model, corresponding to experimental results. The transverse cracking behavior of the matrix was simulated. The stress–strain curves predicted by the continuum cohesive zone model show a good agreement with the experimental results. The fiber volume fraction, interface strength and interface toughness are investigated to exhibit their influences upon the longitudinal mechanical characteristics of SiC{sub f}/Ti-6Al-4V composite.

36 MATERIALS SCIENCE↗

Methods for estimating X-ray machine output through measurement and simulation

We report ball grid arrays are increasingly being applied in the electronics industry and may require X-ray inspection to ensure the integrity and correct placement of solder pins. However, as the architecture of integrated circuits continues to narrow while simultaneously growing more complex, the risk of electronic failure due to radiation damage increases. While medical X-ray devices have been held to high standards and are repeatedly shown to be well characterized, devices used for electronic inspection are often lacking detailed characterization. This study presents unique methods to solve for important properties in X-ray inspection devices such as source to object distance and energy spectrum. This information can then be applied to Monte Carlo models to achieve better overall dose estimates to electronics, which will lead to superior manufactured products. Since X-ray devices can vary greatly in source characteristics, this work investigates spectral measurement and Monte Carlo representation of three X-ray devices. For a Philips SRO 33 100 medical diagnostic device, the spectral output followed expected trends given by the prediction software SpekCalc and Spektr. For the Dage XD7500NT, direct measurement showed a spectral artifact that through the use of Gafchromic films, was shown to be a contributing effect in the dose output. For the Rad Source RS1800, a high powered irradiation device, direct spectral measurement was not achieved. However, a Monte Carlo model using an assumed spectra was found to match ion chamber measurements to a high degree.

47 OTHER INSTRUMENTATION↗

An energy-conserving and asymptotic-preserving charged-particle orbit implicit time integrator for arbitrary electromagnetic fields

Here we present a new implicit asymptotic preserving time integration scheme for charged-particle orbit computation in arbitrary electromagnetic fields. The scheme is built on the Crank-Nicolson integrator and continues to recover full-orbit motion in the small time-step limit, but also recovers all the first-order guiding center drifts as well as the correct gyroradius when stepping over the gyration time-scale. In contrast to previous efforts in this direction, the new scheme also features exact energy conservation. In the derivation of the scheme, we find that a new numerical time-scale is introduced. This scale is analyzed and the resulting restrictions on time-step are derived. Based on this analysis, we develop an adaptive time-stepping strategy the respects these constraints while stepping over the gyration scale when physically justified. It is shown through numerical tests on single-particle motion that the scheme's energy conservation property results in tremendous improvements in accuracy, and that the scheme is able to transition smoothly between magnetized and unmagnetized regimes as a result of the adaptive time-stepping.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Machine Learning an Ab-Initio Based Bond-Order Potential for Bismuthene

Bismuthene is a heavy 2D material whose strong spin–orbit coupling and recently observed single-element ferroelectricity have intensified interest in its structural, vibrational, and transport properties. Accurate modeling of these behaviors requires a short-range interatomic potential that can reproduce the underlying bonding physics at a fraction of the computational cost of first-principles methods. However, such a potential is currently unavailable. Here, in this work, we construct a Tersoff bond-order potential for β-bismuthene using a reinforcement-learning framework that integrates a continuous Monte Carlo Tree Search with a simplex-based local optimizer. The optimized parameter sets reproduce first-principles lattice constants, cohesive energy, the equation of state, elastic constants, and phonon dispersion. We validate the models by performing thermal-conductivity calculations and uniaxial fracture simulations our findings confirm the reliability of the resulting models across multiple thermomechanical regimes. Comparison of the three best solutions reveals how differences in pairwise interactions, angular terms, and bond-order behavior govern phonon features and mechanical responses. We demonstrate an interpretable and computationally efficient potential for bismuthene and demonstrate a general reinforcement-learning strategy for developing bond-order models in emerging 2D materials.

deformation↗

Graphene-Insulator-Semiconductor Junction for Hybrid Photodetection Modalities

A sensitive optical detector is presented based on a deeply depleted graphene-insulator-semiconducting (D 2 GIS) junction, which offers the possibility of simultaneously leveraging the advantages of both charge integration and localized amplification. Direct read-out and built-in amplification are accomplished via photogating of a graphene field-effect transistor (GFET) by carriers generated within a deeply depleted low-doped silicon substrate. Analogous to a depleted metal-oxide-semiconducting junction, photo-generated charge collects in the potential well that forms at the semiconductor/insulator interface and induces charges of opposite polarity within the graphene film modifying its conductivity. This device enables simultaneous photo-induced charge integration with continuous “on detector” readout through use of graphene. The resulting devices exhibit responsivities as high as 2,500 A/W (25,000 S/W) for visible wavelengths and a dynamic range of 30 dB. As both the graphene and device principles are transferrable to arbitrary semiconductor absorbers, D2GIS devices offer a high-performance paradigm for imaging across the electromagnetic spectrum

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗