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DOE OSTI2022

Floquet engineering of Kitaev quantum magnets

Abstract In recent years, there has been an intense search for materials realizing the Kitaev quantum spin liquid model. A number of edge-shared compounds with strong spin-orbit coupling, such as RuCl 3 and iridates, have been proposed to realize this model. Nevertheless, an effective spin Hamiltonian derived from the microscopic model relevant to these compounds generally contains terms that are antagonistic toward the quantum spin liquid. This is consistent with the fact that the zero magnetic field ground state of these materials is generally magnetically ordered. It is a pressing issue to identify protocols to drive the system to the limit of the Kitaev quantum spin model. In this work, we propose Floquet engineering of these Kitaev quantum magnets by coupling materials to a circularly polarized laser. We demonstrate that all the magnetic interactions can be tuned in situ by the amplitude and frequency of the laser, hence providing a route to stabilize the Kitaev quantum spin liquid phase.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Designing metal halide perovskite solar modules for thermomechanical reliability

There is a significant deficiency in perovskite solar module (PSM) stability under thermomechanical stressors which is not well-understood. In this perspective, common issues seen with perovskite solar cell device fabrication related to thermomechanical reliability of PSM processing are discussed, with a focus on how the robustness of device layers and interlayer adhesion can be improved. Film stresses, adhesion of charge transport layers, and instability under light and heat are discussed with the purpose of providing insight on designing PSMs for durability. Processing conditions of encapsulation of PSMs and critical parameters to consider are also examined, and accelerated testing protocols for PSMs are discussed that probe mechanical degradation modes and ensure reliability of devices in the field.

14 SOLAR ENERGY↗

DOE OSTI2024

A nonlinear journey from structural phase transitions to quantum annealing

Motivated by an exact mapping between equilibrium properties of a one-dimensional chain of quantum Ising spins in a transverse field (the transverse field Ising (TFI) model) and a two-dimensional classical array of particles in double-well potentials (the “$\phi$ 4 model”) with weak inter-chain coupling, we explore connections between the driven variants of the two systems. Here, we argue that coupling between the fundamental topological solitary waves in the form of kinks between neighboring chains in the classical $\phi$ 4 system is the analog of the competing effect of the transverse field on spin flips in the quantum TFI model. As an example application, we mimic simplified measurement protocols in a closed quantum model system by studying the classical $\phi$ 4 model subjected to periodic perturbations. This reveals memory/loss of memory and coherence/decoherence regimes, whose quantum analogs are essential in annealing phenomena. In particular, we examine regimes where the topological excitations control the thermal equilibration following perturbations. This paves the way for further explorations of the analogy between lower-dimensional linear quantum and higher-dimensional classical nonlinear systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Interface Specifications for RAdiation Portal Technology Enhancement & Replacement (RAPTER) Modules

Radiation Portal Monitors (RPMs) were deployed throughout the port and border infrastructure of the United States (U.S.) beginning in 2003 to monitor for the possible presence of uncontrolled radiological and nuclear materials. Since that time, the U.S. Government (USG) has learned much about the operational challenges faced in the field. Principal among the shortcomings has been the lack of flexibility afforded the USG when all Internet Protocol (IP) rights and interfaces of the system are owned by the Original Equipment Manufacturer (OEM).

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2025

Correlating Superconducting Qubit Performance Losses to Sidewall Near-Field Scattering via Terahertz Nanophotonics

Elucidating dielectric losses, structural heterogeneity, and interface imperfections is critical for improving coherence in superconducting qubits. However, most diagnostics rely on destructive electron microscopy or low-throughput millikelvin quantum measurements. Here, we demonstrate noninvasive terahertz (THz) nano-imaging/-spectroscopy of encapsulated niobium transmon qubits, revealing sidewall near-field scattering that correlates with qubit coherence. We further employ a THz hyperspectral line scan to probe dielectric responses and field participation at Al junction interfaces. These findings highlight the promise of THz near-field methods as a high-throughput proxy characterization tool for guiding material selection and optimizing processing protocols to improve qubit and quantum circuit performance.

Kim, Richard H.J. [Ames Lab]↗

DOE OSTI2025

Voucher Opportunity 5-15: Independent Assessment of Monitoring, Reporting, and Verification (MRV) Technologies and Practices for Enhanced Rock Weathering (CRADA 718) Abstract

Development of robust, transparent, and precise monitoring, reporting, and verification (MRV) technologies and practices is critical for carbon dioxide removal (CDR) project developers to comply with regulatory and permitting requirements, voluntary carbon market (VCM) protocols, and to ensure safety while reducing environmental impacts. Enhanced rock weathering (ERW)-based CDR technologies focus on removing atmospheric carbon through conversion into thermodynamically stable solid or aqueous carbonate forms for permanent storage (i.e., mineralization). This highly durable form of CDR enhances naturally occurring silicate rock weathering cycles by optimizing application of finely-ground silicate rock particles (i.e., from basalt) on terrestrial agricultural lands to accelerate natural silicate rock weathering and mineralization. Enhanced rock weathering may also provide improved crop yields and enhance soil health. A critical aspect for commercialization of these technologies is the development of MRV to quantify the net removal and durable storage of atmospheric CO 2 . For ERW systems, it is essential to accurately characterize the mineral feedstock selected for application to establish the baseline geochemical composition, mineral dissolution rates, and carbon removal potential of the feedstocks to estimate overall net removal. Given the difficulty with conducting MRV for ERW in diverse soil/environment types, over large application areas, and due to complex chemical reaction networks, this project will accelerate understanding towards consensus on best practices for MRV. The overall objectives of the proposed voucher project are to: 1) Characterize and analyze feedstock(s) intended for ERW field application by Lithos Carbon (“Voucher Recipient”/ “CRADA Participant”) to determine overall mineralization potential; 2) Facilitate knowledge transfer and documentation of experimental protocols, instrumentation, and other relevant best practices; and 3) Support the Voucher Recipient’s broader technology commercialization and ERW Research Facility development plans. This work will align with the Voucher Recipient’s MRV plans for field sites and build upon complementary efforts conducted by PNNL on mineralization MRV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

Ocean Optics Protocols for Satellite Ocean Color Sensor Validation

This document stipulates protocols for measuring bio-optical and radiometric data for the SIMBIOS Project. It supersedes the earlier version, and is organized into four parts: Introductory Background, Instrument Characteristics, Field Measurements and Data Analysis, Data Reporting and Archival. Changes in this revision include the addition of three new chapters: (1) Fundamental Definitions, Relationships and Conventions; (2) MOBY, A Radiometric Buoy for Performance Monitoring and Vicarious Calibration of Satellite Ocean Color Sensors: Measurement and Data Analysis Protocols; and (3) Normalized Water-Leaving Radiance and Remote Sensing Reflectance: Bidirectional Reflectance and Other Factors. Although the present document represents another significant, incremental improvement in the ocean optics protocols, there are several protocols that have either been overtaken by recent technological progress, or have been otherwise identified as inadequate. Revision 4 is scheduled for completion sometime in 2003. This technical report is not meant as a substitute for scientific literature. Instead, it will provide a ready and responsive vehicle for the multitude of technical reports issued by an operational Project. The contributions are published as submitted, after only minor editing to correct obvious grammatical or clerical errors.

Mueller, James L.↗

NASA NTRS2002

Ocean Optics Protocols for Satellite Ocean Color Sensor Validation

Mueller, James L.↗

DOE OSTI2022

High-Precision Mapping of Diamond Crystal Strain Using Quantum Interferometry

Crystal-strain variation imposes significant limitations on many quantum sensing and information applications for solid-state defect qubits in diamond. Thus, the precision measurement and control of diamond crystal strain is a key challenge. Here, we report diamond strain measurements with a unique set of capabilities, including micron-scale spatial resolution, a millimeter-scale field of view, and a 2-order-of-magnitude improvement in volume-normalized sensitivity over previous work, reaching 5(2)×10 -8 /√Hzμm -3 (with spin-strain coupling coefficients representing the dominant systematic uncertainty). We use strain-sensitive spin-state interferometry on ensembles of nitrogen-vacancy (N-V) color centers in single-crystal bulk diamond with low strain gradients. This quantum interferometry technique provides insensitivity to magnetic-field inhomogeneity from the electronic and nuclear spin bath, thereby enabling long N-V–ensemble electronic spin dephasing times and enhanced strain sensitivity, as well as broadening the potential applications of the technique beyond isotopically enriched or high-purity diamond. We demonstrate the strain-sensitive measurement protocol first on a confocal scanning laser microscope, providing quantitative measurement of sensitivity as well as three-dimensional strain mapping; and second on a wide-field-imaging quantum diamond microscope. Our strain-microscopy technique enables fast, sensitive characterization for diamond material engineering and nanofabrication; as well as diamond-based sensing of strains applied externally, as in diamond anvil cells or embedded diamond stress sensors, or internally, as by crystal damage due to particle-induced nuclear recoils.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRSDate not supplied

Desert Research and Technology Studies (D-RATS) 2022 Quicklook Report

This report summarizes the Desert Research and Technology Studies (D-RATS) 2022 analog tests. BACKGROUND - Artemis Challenges – NASA’s concept of operations (ConOps) for the Artemis mission architecture brings new challenges for human exploration of the lunar surface, including: (1) Low-angle, natural lighting at lunar poles; and (2) Exploration sites that challenge communication with Earth. - International Partner Involvement – NASA is working with the Japan Aerospace Exploration Agency (JAXA) to scope mission & functional requirements for an Artemis Pressurized Rover (PR), which JAXA may provide. - Charter – HQ Exploration Systems Development Mission Directorate (ESDMD) Moon to Mars Architecture Development Office (M2MADO) Strategy and Architectures (SA) chartered the Human-in-the-Loop (HITL) test team to investigate Artemis architectural questions related to pressurized rover ConOps. - Rationale – to inform the NASA/JAXA pressurized rover study-agreement. PLAN - Objectives – Analog tests conducted in October 2022 by the D-RATS team addressed three high-level objectives: 1. Investigate pressurized rover (PR) ConOps and capabilities for Artemis exploration 2. Integrate with JAXA engineers & astronauts and incorporate JAXA PR design elements into testing. 3. Re-establish analog field-testing skills & capabilities with rovers to investigate Artemis architecture ConOps. - Secondary Objectives – Work with other groups to leverage D-RATS field test for additional objectives. 4. Work with the Public Affairs Office (PAO) to perform D-RATS public outreach activities. 5. Coordinate with the Human Physiology Performance Protection & Operations (H-3PO) team to facilitate in-field evaluation of human health and performance (HHP) objectives. 6. Share D-RATS field-site and assets with Lunar LTE Studies (Lunar LiTES) team, to aid their study of the use of 4G/LTE communication protocols and devices for astronauts and robotic nodes on the lunar surface. - Team – Fully integrated test team comprised of members from 5 NASA centers, JAXA, and the United States Geological Survey (USGS) - Location – Black Point Lava Flow, ~40 miles north of Flagstaff, AZ HIGH-LEVEL OBJECTIVES ACCOMPLISHED - Investigated Pressurized Rover ConOps & Capabilities for Artemis Exploration (Objective 1) - Completed testing with 4 crew pairs, each spending 3 days and 2 nights in the rover conducting Artemis PR dayin-the-life activities (2 JAXA astronauts, 2 JAXA engineers, 1 NASA astronaut, 3 NASA engineers). - Collected detailed objective & subjective data supporting 10 strategic questions related to Artemis PR operations. - Field geologists present in field observed rover operations & EVAs. - Science team in Houston MCC communicated directly with crew. - Demonstrated crew-led and MCC-led PR teleoperation use cases during EVAs. - Integrated with JAXA Engineers & Astronauts and Incorporated JAXA PR Design Elements into Testing (Objective 2) - NASA & JAXA engineers, flight controllers, scientists, roboticists, and astronauts directly participated in and/or observed testing both in field and in MCC-Houston. - Incorporated JAXA PR design elements into both integrated and standalone testing at JSC and in the field. - Re-established Analog Field-Testing Skills & Capabilities with Rovers to Investigate Artemis Architecture ConOps (Objective 3) - Multiple teams successfully worked to establish and manage field-test base camp, monitor and maintain the rover, and plan and execute 2 weeks of consecutive field-testing with little to no breaks between crews. TEST OUTCOMES - Results will inform Artemis architecture ConOps & capabilities related to pressurized rover operations (see sections 2 for more details) - Summary and team detailed reports will be posted on the D-RATS 2022 wiki

Analog↗

DOE OSTI2021

Robust and ultrafast state preparation by ramping artificial gauge potentials

Abstract The implementation of static artificial magnetic fields in ultracold atomic systems has become a powerful tool, e.g. for simulating quantum-Hall physics with charge-neutral atoms. Taking an interacting bosonic flux ladder as a minimal model, we investigate protocols for adiabatic state preparation via magnetic flux ramps. Considering the fact that it is actually the artificial vector potential (in the form of Peierls phases) that can be experimentally engineered in optical lattices, rather than the magnetic field, we find that the time required for adiabatic state preparation dramatically depends on which pattern of Peierls phases is used. This can be understood intuitively by noting that different patterns of time-dependent Peierls phases that all give rise to the same magnetic field ramp, generally lead to different artificial electric fields during the ramp. As an intriguing result, we find that an optimal choice allows for preparing the ground state almost instantaneously in the non-interacting system, which can be related to the concept of counterdiabatic driving. Remarkably, we find extremely short preparation times also in the strongly-interacting regime. Our findings open new possibilities for robust state preparation in atomic quantum simulators.

Wang, Botao (ORCID:0000000282202452)↗

NASA NTRS2020

X-HAB 2020: AR Field Treks Summary and Conclusions

As part of the FY20 X-Hab Challenge, BLiSS sought to create an Augmented Reality (AR) toolkit to help with analog field trek operations under the supervision of the Solar System Exploration Research Virtual Institute (SSERVI). These treks are operational and technical demonstrations at space-like destinations on Earth to test current extra-vehicular activity (EVA) techniques. While BLiSS as an organization has experience studying operational tasks such as this, it has never developed AR software at this scale. For that reason, another team at the University was brought on to work in parallel. The Collaborative Lab for Advancing Work in Space (CLAWS) is a veteran group of the NASA Spacesuit User Interface Technologies for Students (SUITS) challenge in which Hololens displays for astronauts are created within a year. The operational and technological pairing was ideally suited for tackling this problem. The team divided its responsibilities so that BLiSS would handle the research required to shape the project. As this deliverable had an end user, it was decided that interviewing these field geologists and operations specialists would provide the best insight. These interviews paired with literature review would reveal niche applications for AR that remained within feasible bounds. These science-driven EVAs in unknown terrain require more flexible tools than the current generation of EVA assistants. Rather than focus on sequential instructions, there instead needs to be a broad toolkit that's only called upon in specific instances. This AR Toolkit for Lunar Astronauts and Scientists (ATLAS) became the development goal of the project: create a non-intrusive assembly of tools that could be accessed in AR on the field. The current ATLAS design makes use of a geospatially and temporally annotated eld note system called GeoNotes. This allows for data to be collected and coordinated in a way that's synchronized across time, space, and different users. A Mission Control Center (MCC) and Mobile Support Equipment (MSE) were all needed to transport the AR headset into the field with the user. A network infrastructure was designed and set up within the University to enable this functionality. The software is based on a Protocol-Module structure that allows for modular development of each capability. A Protocol Manager coordinates different protocols that make use of modules. Each module tackles a different individual task while the protocol puts each one to use. The protocol manager coordinates when these are called to be used. This software is hosted on a head-mounted display (HMD) with the MCC acting as support from afar. While the software would be unit-tested at each level and each hardware component verified, a final demonstration would serve to prove the system's capabilities: an analog field trek. The team would prepare to support a user in a remote location from the MCC back at the University. A local area near campus would be tested before going out to do sample field geology further away. This unfortunately became impossible with the arrival of COVID-19. Access to all of the facilities to complete the project as planned were shut down. Our team was scattered across the globe and forced to complete the rest virtually. Adjustments were made to produce a small virtual concept in Adobe XD in the meantime. Even digital surveys were created based on the NASA task-load index (TLX) originally intended for testing actual users. The goal shifted towards completing software and getting feedback on the user interfaces (UI) and user experiences (UX). This team has reformed in response to COVID and its focus has shifted to what can be done remotely. There is still an intention to finish the original deliverable described in this report. The work has been expanded beyond the original X-Hab challenge and has instead become its own research e ort to be continued afterwards. This report collects the processes and knowledge gained from a year of studying and working at this problem with two teams. It should preserve it for the time until the world returns to normal and work can resume. CLAWS will be taking over full responsibility from that point forward, eventually surpassing the original needs of the project. While this document captures the work done towards an eventual end, the CLAWS team has written their own proposal alongside it. It outlines a new future for ATLAS beyond X-Hab, BLiSS, and hopefully beyond COVID-19. This project began as a vague goal hoping to place a new technology into the unique setting of exploration science. The project has since comfortably taken root and will hopefully bloom over the next year.

Alex Sena↗

DOE OSTI2022

Patterns of Initial Relapse from a Phase 3 Study of Response-Based Therapy for High-Risk Hodgkin Lymphoma (AHOD0831): A Report from the Children's Oncology Group

The Children's Oncology Group protocol AHOD0831, for pediatric patients with high-risk classical Hodgkin lymphoma (cHL), used response-adapted radiation fields, rather than larger involved-field radiation therapy (IFRT) that were historically used. This retrospective analysis of patterns of relapse among patients enrolled in the study was conducted to study the potential effect of a reduction in RT exposure.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Best Practices in PEC Water Splitting: How to Reliably Measure Solar-to-Hydrogen Efficiency of Photoelectrodes

Photoelectrochemical (PEC) water splitting, which utilizes sunlight and water to produce hydrogen fuel, is potentially one of the most sustainable routes to clean energy. One challenge to success is that, to date, similar materials and devices measured in different labs or by different operators lead to quantitatively different results, due to the lack of accepted standard operating procedures and established protocols for PEC efficiency testing. With the aim of disseminating good practices within the PEC community, we provide a vetted protocol that describes how to prepare integrated components and accurately measure their solar-to-hydrogen (STH) efficiency (η STH ). This protocol provides details on electrode fabrication, η STH test device assembly, light source calibration, hydrogen evolution measurement, and initial material qualification by photocurrent measurements under monochromatic and broadband illumination. Common pitfalls in translating experimental results from any lab to an accurate STH efficiency under an AM1.5G reference spectrum are discussed. A III–V tandem photocathode is used to exemplify the process, though with small modifications, the protocol can be applied to photoanodes as well. Dissemination of PEC best practices will help those approaching the field and provide guidance for comparing the results obtained at different lab sites by different groups.

08 HYDROGEN↗

NASA NTRS1995

Circadian temperature rhythms of older people

This collection of studies had the aim of exploring whether older (77+ years) men and women have circadian body temperature rhythms different from those of younger adults. A total of 20 older men and 28 older women were compared with either 22 young men or 14 middle-aged men in four protocols; all but the first protocol using a subset of the sample. The four protocols were: 1) 24 h, and 2) 72 h data collections on a normal laboratory routine (sleeping at night); 3) between 36 h and 153 h of field data collection at home; and 4) 36 h of a constant conditions routine (wakeful bedrest under temporal isolation) in the laboratory. There was some evidence for an age-related phase advance in temperature rhythm, especially for the older men on a normal routine, though this was not present in the constant conditions protocol, where 5 of the older subjects showed major delays in the timing of the body temperature trough (10:00 or later). There was no statistically significant evidence from any of the protocols that older subjects generally had lower temperature rhythm amplitudes than younger adults. Only when older men were compared with younger men in 24-h rhythm amplitude by simple t-test did any comparison involving amplitude achieve statistical significance (p < 0.05).

Non-NASA Center↗

NASA NTRS2007

Software Process Assurance for Complex Electronics (SPACE)

Complex Electronics (CE) are now programmed to perform tasks that were previously handled in software, such as communication protocols. Many of the methods used to develop software bare a close resemblance to CE development. For instance, Field Programmable Gate Arrays (FPGAs) can have over a million logic gates while system-on-chip (SOC) devices can combine a microprocessor, input and output channels, and sometimes an FPGA for programmability. With this increased intricacy, the possibility of software-like bugs such as incorrect design, logic, and unexpected interactions within the logic is great. Since CE devices are obscuring the hardware/software boundary, we propose that mature software methodologies may be utilized with slight modifications in the development of these devices. Software Process Assurance for Complex Electronics (SPACE) is a research project that looks at using standardized S/W Assurance/Engineering practices to provide an assurance framework for development activities. Tools such as checklists, best practices and techniques can be used to detect missing requirements and bugs earlier in the development cycle creating a development process for CE that will be more easily maintained, consistent and configurable based on the device used.

Plastow, Richard A.↗

NASA NTRS2019

Ozonesonde Quality Assurance: JOSIE-SHADOZ (2017) and SHALLOTS (2018)

Ozonesonde data constitute a mainstay of satellite calibration and are used for climatologies and analysis of trends, especially in the lower stratosphere where satellites are most uncertain. The electrochemical-concentration cell (ECC) ozonesonde has been deployed at ~100 stations worldwide since the 1960s, with changes over time in manufacture and procedures, including details of the cell chemical solution and data processing. As a consequence, there are biases among different stations and discontinuities in profile timeseries from individual site records. Since 1996 the Jülich [Germany] Ozone Sonde Intercomparison Experiment (JOSIE) has periodically tested ozonesondes in a simulation chamber designated the World Calibration Centre for Ozonesondes by WMO. In October- November 2017 a JOSIE campaign evaluated the sondes and procedures used in SHADOZ (Southern Hemisphere Additional Ozonesondes), a 14-station tropical and subtropical network. A distinctive feature of the 2017 JOSIE was that the tests were conducted by operators from eight SHADOZ stations; Nairobi, Natal, Irene, Costa Rica, Paramaribo, Reunion, Hanoi, Kuala Lumpur. Experimental protocols and preliminary results for the SHADOZ sonde configurations, which represent most of those in use today, are described. SHADOZ stations that follow WMO-recommended protocols record total ozone within 3% of the JOSIE reference instrument. Instrument biases noted in prior JOSIE and field tests like BESOS (2004) were noted in JOSIE-2017, with maximum effect in the stratosphere. In June 2018 we organized a series of dual launches during the OWLETS II campaign in the Maryland and Chesapeake Bay area (SHALLOTS = SHADOZ-OWLETS ParaLLel Ozonesonde Test Study). Instrument and solution types were varied as in JOSIE-2017 and three radiosonde-ozonesonde variants were tested. An example of a parallel sampling in SHALLOTS, from a Greenbelt EnSCI-iMet sonde combination flown with the Wallops SPCLMS package, is illustrated in the Figure. The result was a range of biases but in general the instrument combination (EnSCI-iMet) deployed at 11 SHADOZ stations recorded ~5-10% less ozone in the stratosphere than the SPC ECC sonde flown with a Vaisala or LMS system. These 2017 and 2018 results and prior JOSIEs demonstrate that regular testing is essential to maintain best practices in ozonesonde operations and to ensure high-quality data for the ozone assessment communities.

Quality assurance↗

DOE OSTI2025

Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications

Molecular Dynamics (MD) simulations are used to understand the effects of corrosion on metallic materials in salt brine. Reactive force fields in classical MD enable accurate modeling of bond formation and breakage in the aqueous medium and at the metal-electrolyte interface, while also facilitating dynamic partial charge equilibration. However, MD simulations are computationally intensive and unsuitable for modeling the long time scales characteristic of corrosive phenomena. To address this, we develop reduced-order machine learning models that provide accurate and efficient predictions of charge density in corrosive environments. Specifically, we use Long Short-Term Memory (LSTM) networks to forecast charge density evolution based on atomic environments represented by Smooth Overlap of Atomic Positions (SOAP) descriptors. A physics-informed loss function enforces charge neutrality and electronegativity equivalence. The atomic charges predicted by the deep learning model trained on this work were obtained two orders of magnitude faster than those from molecular dynamics (MD) simulations, with an error of less than 3% compared to the MD-obtained charges, even in extrapolative scenarios, while adhering to physical constraints. This demonstrates the excellent accuracy, computational efficiency, and validity of the developed model. Lastly, even though developed for corrosion, these protocols are formulated in a phenomenon-agnostic manner, allowing application to various variable-charge interatomic potentials and related fields.

Atomistic models↗