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TESTING OF THE DUAL ROTARY FILTER SYSTEM

The Savannah River National Laboratory (SRNL) installed and tested two hydraulically connected SpinTek rotary microfilter (RMF) units to determine the behavior of a multiple filter system. Both units were successfully controlled by a control scheme written in DELTA-V architecture by Savannah River Remediation (SRR) Process Control Engineering personnel. The control system was tuned to provide satisfactory response to changing conditions during the operation of the multi-filter system. Stability was maintained through the startup and shutdown of one of the filter units while the second was still in operation. The installation configuration originally proposed by the Small Colum Ion Exchange (SCIX) project of independent filter and motor mountings may be susceptible to vibration. Significant stiffening of the filter and motor mounts was required to minimize the vibration. Alignment of the motor to the filter was a challenge in this test configuration. The deployment configuration must be easy to manipulate and allow for fine adjustment. An analysis of the vibration signature of the test system identified critical speeds. Whether it corresponds to the resonance frequency of a rotor radial vibration mode that was excited by rotor unbalance is uncertain based upon the measurements. A relative motion series should be completed on the filter with the final shaft configuration to determine if the resonances exist in the final filter design. The instrumentation selected for deployment, including the concentrate discharge control valve and flow meters, performed well. Automation of the valve control integrated well with the control scheme and when used in concert with the other control variables, allowed automated control of the dual RMF system. The one area of concern with the instrumentation was the condition resulting when the filtrate flow meter operated with less than three gpm. This low flow was at the lower range of performance for the flow meter. This should not be an issue in deployment where the desired flow rate will be within the normal operating range of the meter. Testing demonstrated that the use of a flexible line for the filtrate discharge is highly desired at the outlet of the rotary union to transition to the system piping. Isolating the vibration from the rotary union will significantly improve the lifetime of the seals. Methods to monitor and isolate individual filters should be considered during deployment. The ability to diagnose issues and isolate individual filters would allow isolation prior to failure. Thus, filters may be cleaned or repaired instead of requiring complete replacement if the condition were to continue unnoticed. Isolating the filtrate line of each filter during startup will minimize the premature buildup of solids on the filter disks. Several tests have shown that the method of filter startup can improve performance lifetime of the filters. The installation must factor in an air inlet for the draining of a filter that does not involve a reverse flow through the filter disks. The reverse flow may cause deformation of the disks or may damage other components of the filters themselves.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Automated Mobility District Implementation Catalog, 2nd Edition: Safe and Efficient Automated Vehicle Fleet Operations for Public Mobility

This second volume of the Automated Mobility District (AMD) Implementation Catalog series has been prepared in three parts to assist readers in their review and understanding of the technical information herein. The material may be more easily ingested if each of the three parts is read and then contemplated for its ramifications to the specific interest of the reader before continuing to the next part. Further, each part has been prepared with the intent that it could be read independently from the others. Part 1 is Progress of Automated Vehicle R&D for Deployments in Passenger Service; Part 2 is 10 Early Deployment Sites as Prototypes of AMD Implementation; Part 3 is Five Cardinal Principles for AMD Implementation.

33 ADVANCED PROPULSION SYSTEMS↗

Addressing Electric Aviation Infrastructure Cybersecurity Implementation

This technical report evaluates key considerations of cybersecurity systems in preparation for the electrification of both legacy and new aviation services. The objectives are to consider the landscape of components and interconnections, review sensitivities and the criticality of data and operations, and aim to understand the applicability of existing best practices or the need for new ones associated with the cybersecurity of electric charging systems for the aviation sector. Given the early stages of electric aviation deployment, developers have the opportunity to plan and integrate cybersecurity strategies into the complete electric aviation system during the initial stages of design and procurement and will benefit from employing a framework for continuous cybersecurity monitoring. This paper presents initial considerations of key cybersecurity strategies and their application to forthcoming electric aviation systems.

airports↗

Demonstration of the Blending of the H-Canyon 2nd U Cycle with Natural U to Produce a HALEU Solution

Continued growth in the demand for high assay low enriched uranium (HALEU) is projected to support the conversion of US high performance research reactors from high to low enrichment and the development and deployment of a new generation of advanced reactors. Current options to meet the growing US need for HALEU include (1) blend-down of excess of highly enriched uranium (HEU) from the nuclear weapons programs, (2) blend-down of HEU metal from other stockpiles, or (3) recycle of irradiated HEU recovered from spent nuclear fuel (SNF). The recycle of HEU from SNF has been performed at the Savannah River Site (SRS) H-Canyon facility for nearly two decades to produce 4.95 wt % U-235 for sale and subsequent use in fuel for Tennessee Valley Authority (TVA) reactors. The HALEU produced in H-Canyon will not exceed the U-236 concentration limit in the ASTM C1462 standard for U metal enriched to more than 15% and less than 20% U-235, which applies to advanced reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

High Performance Solvent for NGCC Flue Gas CO 2 Capture (Final Technical Report)

Amine-based solvent absorption is the most mature and reliable technology for large scale CO 2 capture, dating back to the 1930s when monoethanolamine (MEA) was used to treat acid gases from oil refineries. However, while strategic advancements have optimized the CO2 capture process, the cost of capture remains high, where current estimates suggest that CO 2 capture costs are around $\$$72/tonne of CO 2 . To address this, solvent development and optimization have become a focus of current research. This project sought to develop a high-performance solvent to reduce the overall cost of CO 2 capture from NGCC flue gas. Here, solvent optimization focused on: (1) reducing the energy required for CO 2 desorption in a reboiler, (2) improving CO 2 absorption and desorption reaction kinetics, (3) improving solvent stability, and (4) reducing environmental impacts. Susteon has developed and evaluated a promoted solvent, Sustenol™, for NGCC flue gas CO 2 capture. The optimized Sustenol™ also shows a higher dynamic CO 2 absorption capacity of ~0.5 mol CO2 /mol amine compared to 0.25 mol CO2 /mol amine for 30 wt% MEA. Additionally, the solvent is oxidatively, thermally and hydrothermally stable, which leads to lower solvent loss and emissions. These advancements have resulted in a solvent regeneration energy of 2.16 GJ/tonne of CO 2 which is >30% lower than current state-of-the-art commercial and emerging solvents. Combined with empirical data from the bench and pilot scale testing, this preliminary TEA study indicated the cost of CO 2 capture by Sustenol™ for 97% CO 2 removal at $\$$54/tonne and for 90% removal at $\$$49/tonne, with a pathway to achieve $\$$45/tonne of CO 2 with continued process and solvent advancements. Susteon has developed a technology roadmap to reduce the cost of CO 2 capture to <$\$$45/tonne for NGCC flue gas. Susteon plans to derisk this technology for commercial deployment through comprehensive solvent degradation testing, long-term testing in a pilot plant at 5 tonne CO2 /day and demonstration scale testing at 100 tonne CO2 /day with NGCC flue gas and engineering design studies to qualify Sustenol™ as a drop-in replacement solvent.

03 NATURAL GAS↗

Digital camera imagery for vegetation phenology, Seward Peninsula, Alaska, 2019-2021

Time lapse camera images from Kougarok mile marker (MM) 64 and Teller MM 27 NGEE-Arctic field sites on the Seward Peninsula, Alaska, captured from July 2019 to August 2021. Thirty three Wingscape Timelapse Pro cameras were deployed targeting patches of low and tall shrubs (including Alnus sp. and Salix sp.) and general vegetation and landscape views. Images from were recorded at hourly intervals from 11 AM to 2 PM, continuously for 25 months and capture vegetation phenology, snow accumulation and snow melt events. This data package includes images (*.jpg), organized by site and camera ID, and metadata with details of the cameras used, number of images recorded, start and end dates, GPS locations and example fields of view. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Seasat over-land scatterometer data. II - Selection of extended area land-target sites for the calibration of spaceborne scatterometers

The post-launch performance verification for future scatterometers can use extended area land targets to calibrate antenna gain patterns and to verify and monitor deployment configurations. For the Ku-band Seasat scatterometer, a region of tropical rain forest in the Amazon basin was used as a homogeneous extended-area land target. As this region is continuously being deforested, other regions are investigated for calibrating scatterometers. The global backscatter coefficients (sigma0) are compared to classifications of natural vegetation and cultivation intensity and the variability with time during the three-month mission is studied. The statistical variability of sigma0 is compared with prior estimates resulting from the known variability of the instrument parameters and communication noise. Data from selected forested regions with relatively homogeneous sigma0 and little time-dependence are presented.

Kennett, Rosemary G.↗

Orbiter Auxiliary Power Unit Flight Support Plan

This paper discussed the development of an integrated Orbiter Auxiliary Power Unit (APU) and Improved APU (IAPU) Flight Suuport Plan. The plan identifies hardware requirements for continued support of flight activities for the Space Shuttle Orbiter fleet. Each Orbiter vehicle has three APUs that provide power to the hydraulic system for flight control surface actuation, engine gimbaling, landing gear deployment, braking, and steering. The APUs contain hardware that has been found over the course of development and flight history to have operating time and on-vehicle exposure time limits. These APUs will be replaced by IAPUs with enhanced operating lives on a vehicle-by-vehicle basis during scheduled Orbiter modification periods. This Flight Support Plan is used by program management, engineering, logistics, contracts, and procurement groups to establish optimum use of available hardware and replacement quantities and delivery requirements for APUs until vehicle modifications and incorporation of IAPUs. Changes to the flight manifest and program delays are evaluated relative to their impact on hardware availability.

Guirl, Robert↗

SEDS1 mission software verification using a signal simulator

The first flight of the Small Expendable Deployer System (SEDS1) is schedule to fly as the secondary payload of a Delta 2 in March, 1993. The objective of the SEDS1 mission is to collect data to validate the concept of tethered satellite systems and to verify computer simulations used to predict their behavior. SEDS1 will deploy a 50 lb. instrumented satellite as an end mass using a 20 km tether. Langley Research Center is providing the end mass instrumentation, while the Marshall Space Flight Center is designing and building the deployer. The objective of the experiment is to test the SEDS design concept by demonstrating that the system will satisfactorily deploy the full 20 km tether without stopping prematurely, come to a smooth stop on the application of a brake, and cut the tether at the proper time after it swings to the local vertical. Also, SEDS1 will collect data which will be used to test the accuracy of tether dynamics models used to stimulate this type of deployment. The experiment will last about 1.5 hours and complete approximately 1.5 orbits. Radar tracking of the Delta II and end mass is planned. In addition, the SEDS1 on-board computer will continuously record, store, and transmit mission data over the Delta II S-band telemetry system. The Data System will count tether windings as the tether unwinds, log the times of each turn and other mission events, monitor tether tension, and record the temperature of system components. A summary of the measurements taken during the SEDS1 are shown. The Data System will also control the tether brake and cutter mechanisms. Preliminary versions of two major sections of the flight software, the data telemetry modules and the data collection modules, were developed and tested under the 1990 NASA/ASEE Summer Faculty Fellowship Program. To facilitate the debugging of these software modules, a prototype SEDS Data System was programmed to simulate turn count signals. During the 1991 summer program, the concept of simulating signals produced by the SEDS electronics systems and circuits was expanded and more precisely defined. During the 1992 summer program, the SEDS signal simulator was programmed to test the requirements of the SEDS Mission software, and this simulator will be used in the formal verification of the SEDS Mission Software. The formal test procedures specification was written which incorporates the use of the signal simulator to test the SEDS Mission Software and which incorporates procedures for testing the other major component of the SEDS software, the Monitor Software.

Pierson, William E.↗

Extraction-Separation Performance and Dynamic Modeling of Orion Test Vehicles with Adams Simulation: 3rd Edition

NASA's Orion Capsule Parachute Assembly System (CPAS) Project is now in the qualification phase of testing, and the Adams simulation has continued to evolve to model the complex dynamics experienced during the test article extraction and separation phases of flight. The ability to initiate tests near the upper altitude limit of the Orion parachute deployment envelope requires extractions from the aircraft at 35,000 ft-MSL. Engineering development phase testing of the Parachute Test Vehicle (PTV) carried by the Carriage Platform Separation System (CPSS) at altitude resulted in test support equipment hardware failures due to increased energy caused by higher true airspeeds. As a result, hardware modifications became a necessity requiring ground static testing of the textile components to be conducted and a new ground dynamic test of the extraction system to be devised. Force-displacement curves from static tests were incorporated into the Adams simulations, allowing prediction of loads, velocities and margins encountered during both flight and ground dynamic tests. The Adams simulation was then further refined by fine tuning the damping terms to match the peak loads recorded in the ground dynamic tests. The failure observed in flight testing was successfully replicated in ground testing and true safety margins of the textile components were revealed. A multi-loop energy modulator was then incorporated into the system level Adams simulation model and the effect on improving test margins be properly evaluated leading to high confidence ground verification testing of the final design solution.

Varela, Jose G.↗

Cyber Resiliency and the Implementation of a Host-Based Intrusion Detection System in an Urban Air Mobility Environment

With the growth in Urban Air Mobility systems and the increasing reliance on interconnected technologies, ensuring the security of these complex components has become critical. As cities evolve into smart urban centers, the vulnerability to cyber threats escalates, possibly endangering citizens safety and the efficiency of transportation networks.In response to these challenges, this paper presents a study on the need for cyber resilient techniques within future air traffic environments. It will pay specific attention to the implementation of a Host-Based Intrusion Detection System (HIDS) utilizing Atomic OSSEC software, tailored specifically to a NASA simulation of an UrbanAirMobility environments’ unique demands. Further, this study seeks to outline the rational for NASA’s recommendation for a HIDS in such environments. It explores the design, development, and deployment of the proposed HIDS, focusing on its adaptability to monitor the hybrid nature of the Urban Air Mobility environment. Leveraging machine learning algorithms and anomaly detection techniques, the HIDS is equipped to continuously monitor and analyze the behavior of individual host systems, vehicles, and devices, thereby providing a proactive approach to threat detection. Implementing a HIDS is a pivotal strategy for enhancing cyber resiliency, as it gives an organization granular visibility into internal system activities, enables rapid detection and response to anomalous behavior and cyber threats, and fortifies the organizations overall cybersecurity posture. Finally, this study aims to provide recommendations and include learned takeaways that the Urban Air Mobility industry should consider. In brief, this paper highlights the significance of host-based intrusion detection in UrbanAirMobility environments and underscores the necessity of tailored security solutions to safeguard against emerging cyber threats.

UAM↗

Integration of facility modeling capabilities for nuclear nonproliferation analysis

Developing automated methods for data collection and analysis that can facilitate nuclearnonproliferation assessment is an important research area with significant consequences for the effective global deployment of nuclear energy. Facilitymodeling that can integrate and interpret observations collected from monitored facilities in order to ascertain their functional details will be a critical element of these methods. Although improvements are continually sought, existing facilitymodeling tools can characterize all aspects of reactor operations and the majority of nuclear fuel cycle processing steps, and include algorithms for data processing and interpretation. Assessing nonproliferation status is challenging because observations can come from many sources, including local and remote sensors that monitor facility operations, as well as open sources that provide specific business information about the monitored facilities, and can be of many different types. Although many current facility models are capable of analyzing large amounts of information, they have not been integrated in an analyst-friendly manner. This paper addresses some of these facilitymodelingcapabilities and illustrates how they could be integrated and utilized for nonproliferationanalysis. The inverse problem of inferring facility conditions based on collected observations is described, along with a proposed architecture and computer framework for utilizing facilitymodeling tools. After considering a representative sampling of key facilitymodelingcapabilities, the proposed integration framework is illustrated with several examples.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

On-Line Monitoring and Real-Time Characterization of Low Level Waste and Off-Gas Condensate Samples using Raman Spectroscopy

The demand for Hanford waste property analysis is expected to significantly increase as the U.S. Department of Energy River Protection Project progresses toward transferring waste to the Hanford Waste Treatment and Immobilization Plant. The analysis of waste includes chemical, radionuclide, and physical property characterizations, with the goal of achieving safe/informed transfer and processing. Waste sampling followed by offline laboratory analysis is the current baseline analytical approach. The addition of field-deployed/in situ instruments has the potential to provide improvements and benefits over offline analysis in the areas of 1) Worker Safety: by reducing the need for sampling and thereby reducing the need for worker interaction with waste during sample handling; 2) Operational Efficiency: by reducing analysis turnaround times and offsetting demand on analytical laboratories; and 3) Accuracy: continuous analysis of a flowing waste stream allows cumulative results to be produced for the batch, which is likely to be more representative than discrete samples of batch properties. This paper describes the development and application of an online monitor to provide chemical characterizations; specifically, Raman spectroscopy is utilized to identify and quantify tank components. Accurate quantification is achieved through the use of chemometric analysis, which can be configured to provide real-time analysis in field deployment settings.

Lines, Amanda M.↗

Activating Opportunity Zones for Rapid Solar+Storage Deployment in Low Income Communities (Final Report)

Millions of Texans choose their own power provider, giving them the option to have low-cost and even renewable energy delivered through their retail electric plan. However, Texans with less disposable income often pay more for electricity and have limited access to green energy and emergency backup power even though the costs of solar and wind power are at record lows and continue to decline. The Powered for Good initiative aimed to help deliver clean, affordable, 100% renewable electricity to low-income households in Texas’s Competitive Retail Areas, where households can choose their electricity provider. Objectives: The primary goal of this project was to develop and validate one or more affordable solar+storage products (i.e., priced less than of $0.14/kWh) that Retail Electricity Providers (REP) can offer to LI households. The team achieved three objectives: 1. Investigate how to best reduce electricity costs and increase availability of emergency power for LI customers; 2. Build momentum for, and facilitate an approach to, a Texas-based pilot deployment of such solar+storage products, with a goal of greatly expanding this approach to a large segment of the LI population in Texas; 3. Provide the structural framework, finance model, and roadmap to potentially increase investment of solar+storage projects in LI communities across U.S. states when modified to meet their state-specific laws and regulations. The team evaluated the market of viable solutions for low-income Texans through interviews and focus groups with professionals and residents with lived experience. The team then piloted a low-cost retail electric product. Following the pilot, the team developed educational materials, including fact sheets, a Go Green Save Green interactive guide, and an Electricity Bill Analysis Tool. The team is now working to increase power resilience and reduce energy insecurity with micro solar and storage in partnership with local entities in the Harris County area. Key Findings: Informed by Powered for Good research, including the experiences on Texas residents and electricity system experts, the Powered for Good team developed a pilot that was implemented by Energy Well Texas, a new company formed in late 2020. The pilot featured a combination of a 100% clean residential energy offering delivered through the electrical grid plus a selection of batteries, lights and a solar panel that provided participants with varying levels of backup power. For the 8 customers who submitted previous bills, the Energy Well Texas pilot reduced energy bills by about 30%. In Houston, residents earning less than 30% of Area median Income (AMI) spend an average 13% of their income on energy or about $1,555 per year. Repeating the pilot results for these residents could yield $466 in savings per customer or about 4% of their income. While this will not end energy poverty, it is a big step toward that goal. The Powered for Good and Energy Well Texas teams are currently planning their post-pilot phase of service offerings.

14 SOLAR ENERGY↗

Aerosol Particle Mixing State and Composition at AMF3 (Interim Field Campaign Report)

The campaign is designed to support deployment of aerosol sampling equipment at the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s third ARM Mobile Facility (AMF3) to enable both singe-particle and bulk characterization of the aerosol particles at the field site in Bankhead National Forest, northern Alabama. We are proposing to do this work as part of our proposal “Generalizing aerosol mixing state: synthesis from observations and connection to models,” which has the pre-proposal tracking number PRE-0000035878. The full proposal has Dr. Rachel O’Brien as the Principal Investigator (PI) and Dr. Andy Ault and Dr. Nicole Riemer as Co-PIs. We sought to deploy instruments in winter 2025 and summer 2025 to obtain samples in different seasons, but were delayed by AMF3 set-up and availability of students and PIs. We just completed our first deployment this summer (2025) and we are interested in obtaining samples during this upcoming fall and winter to see the seasonal trends in aerosol mixing state at the site. This will provide a comparison of the impact of biogenic emissions on the mixing state and the chemical composition of the aerosol particles. Overall, the proposed study will provide key information regarding the mixing state of aerosol particles at AMF3 with direct ties to impacts of the particles on cloud formation and light scattering/absorption. From our deployment that ended las week we have some visible observations from our samples. We are observing a regular amount of black carbon on stage 6 of our Micro-Orifice Uniform Deposit Impactor (MOUDI) and we have also observed some short, large increases in aerosol loading. We hope to continue observations of these two features to determine the sources/aging for the black carbon and the physical mixing state as well as the sources for the short (a few minutes) increases in the aerosol loading and determine if the source for these is dust or sea salt or another source. We are also interested in comparing the black carbon we see here to samples collected during the agriculture burns in January/February and in comparing the larger particles to bioaerosols in the spring. To obtain these comparisons, we will need to collect more samples in the other seasons. Finally, we have some size-resolved particle collectors that can be deployed at the same time as the tethered balloon launches. We have discussed with Swarup China about trying to get the timing to work in August and we are interested in coordinating again later, if possible. This will give us ground-level and vertical aerosol mixing state sample sets that will be very exciting to analyze.

54 ENVIRONMENTAL SCIENCES↗

The continuous plankton recorder survey: A long-term, basin-scale oceanic time series

In the 1920s, before the advent of echo sounders, fishery biologists were greatly concerned with assisting the fisherman to locate schools of pelagic fish. One of the approaches they developed was to relate the distribution of the planktonic food organisms to the presence of the schools of predators such as herring (Clupea harengus). The British planktologist, Alister Hardy, who had already carried out extensive studies on the feeding preferences of herring (Hardy, 1926a), initiated a program to examine the fishermen's contention that herring schools avoided 'green', i.e., phytoplankton-rich, water but could be correlated with high concentrations of zooplankton. This practical program was centered on the use of a specially developed instrument, the 'Plankton Indicator', designed to be used by the fisherman to assist in the search for suitable waters. It had limited success in its main aim but, as a collecting device, it embodied several profoundly important features. It was a simple instrument which was robust enough to be deployed and recovered by the crew of commercial vessels (in this case fishing vessels) while they were underway. The Indicator however, was no more than a high speed net which integrated the plankton over the area of sampling, but Hardy had also become interested in describing the patchiness of planktonic populations. He thus developed the Continuous Plankton Recorder (CPR) where he substituted the fixed filter screen of the Indicator by a continually moving length of silk mesh. The screen traversed at constant speed across the path of the incoming water and the trapped organisms were retained in place by sandwiching beneath an additional second mesh screen. Thus, knowing the speed of the towing vessel and the shooting and hauling positions, the spatial patterns of the plankton could be determined. Hardy took the first CPR to the Antarctic where he used it in the Southern Atlantic (Hardy, 1926b) and later deployed it in the North Sea to make some of the earliest contiguous records of plankton patchiness.

Gamble, John C.↗

Dish systems for CSP

Parabolic dish technology, for concentrating solar power (CSP) applications, has been continuously modified and improved since the pioneering work in the 1970s. Best practice dishes now have features such as lightweight structure, balanced design, high-quality, low-cost mirror panels, and can be deployed rapidly with little in-field labour. This review focuses on the evolution of dish design, by examining features such as mode of tracking, structure and mirror design, for a wide selection of CSP dish examples. Finally, the review includes a brief summary of power generation options – both on-dish and central plant – as well as a discussion about options for storage and hybridisation.

14 SOLAR ENERGY↗

Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene

Here, we introduce a multi-reward reinforcement learning (RL) approach to train a flexible bond-order potential (BOP) for 2D phosphorene based on ab initio training data sets. Our approach is based on a continuous action space Monte Carlo tree search algorithm that is general and scalable and presents an efficient multiobjective optimization scheme for high-dimensional materials design problems. As a proof-of-concept, we deploy this scheme to parametrize multiple structural and dynamical properties of 2D phosphorene polymorphs. Our RL-trained BOP model adequately captures the structure, energetics, transformation barriers, equation of state, elastic constants, and phonon dispersions of various 2D P polymorphs. We use this model to probe the impact of temperature and strain rate on the phase transition from black (α-P) to blue phosphorene (β-P) through molecular dynamics simulations. A decrease in critical strain for this phase transition with increase in temperature is observed, and the underlying atomistic mechanisms are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗