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Multi-resolution Arctic Shrub Cover Dataset Derived from UAS and Airborne SfM and LiDAR (2013-2025)

We synthesized 177 unoccupied aerial system flights and 77 airborne flights across the Arctic and created a multi-resolution benchmark data of low-to-tall shrub fractional cover leveraging Structure-from-Motion and Light Detection and Ranging. The resulting dataset covered a total of 1899 km2 across Alaska, Western Canada, Sweden, and Siberian Arctic, including key sites from the Oro Arctic to the High Arctic. The dataset is organized into 6 primary data collection directories (“Abisko,” “AWI,” “ERE,” “Fairbanks,” “NGEE,” “Toolik”), each containing site and flight subdirectories. Flight directories include shrub cover rasters (*.tifs) at 1 m, 5 m, and 30 m resolution, the canopy height model at 1 m resolution (*.tifs), and a bounding box *.kml file. For the AWI, Abisko, NGEE, and Fairbanks collections, we also include the GCC raster at 1 m resolution (*.tif). Files are organized by Collection > Site > Flight Name > Data Files. Flight rasters are in the local UTM zone and the .kml files are in the geographic coordinate system EPSG 4326. We also include a .csv file that details the source datasets for every flight. The Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) project is a research effort to reduce uncertainty in the Department of Energy’s Energy Exascale Earth System Model (E3SM) by developing a predictive understanding of Arctic tundra ecosystems underlain by permafrost and to quantify feedbacks from the Arctic tundra to the Earth system. NGEE Arctic is supported by the Department of Energy's Office of Biological and Environmental Research. Over Phases 1–3, observations made by the NGEE Arctic team across a gradient of permafrost landscapes in Arctic Alaska improved the representation of tundra processes in the land surface component of E3SM (the E3SM Land Model, ELM). Model improvements emphasized unique aspects of permafrost environments and explored reductions in model complexity while retaining predictive power. The Arctic-informed ELM developed by NGEE Arctic has been used to make novel predictions on processes ranging from permafrost thaw to soil biogeochemical cycling to Earth system feedbacks associated with the unique characteristics of tundra plants. In Phase 4, the NGEE Arctic team is evaluating our new predictive understanding under novel conditions across the Arctic domain. In collaboration with partners at long-term pan-Arctic research sites we are examining whether an Arctic-informed ELM can faithfully simulate interactions among surface and subsurface processes at site, regional, and pan-Arctic scales. In turn, we are using variety of tools to dynamically extend and evaluate ELM inference, with an emphasis on data synthesis and pan-Arctic model evaluation, reintegration of code with an evolving E3SM, scaling across heterogeneous Arctic landscapes, and the appropriate representation of the impacts of increasingly frequent Arctic disturbances.

canopy height model↗

Knowledge acquisition and interface design for learning on demand systems

The rapid changes in our world precipitated by technology have created new problems and new challenges for education and training. A knowledge 'explosion' is occurring as our society moves toward a service oriented economy that relies on information as the major resource. Complex computer systems are beginning to dominate the workplace, causing alarming growth and change in many fields. The rapidly changing nature of the workplace, especially in fields related to information technology, requires that our knowledge be updated constantly. This characteristic of modern society poses seemingly unsolvable instructional problems involving coverage and obsolescence. The sheer amount of information to be learned is rapidly increasing, while at the same time some information becomes obsolete in light of new information. Education, therefore, must become a lifelong process that features learning of new material and skills as needed in relation to the job to be done. Because of the problems cited above, the current model of learning in advance may no longer be feasible in our high-technology world. In many cases, learning in advance is impossible because there are simply too many things to learn. In addition, learning in advance can be time consuming, and often results in decontextualized knowledge that does not readily transfer to the work environment. The large and growing discrepancy between the amount of potentially relevant knowledge available and the amount a person can know and remember makes learning on demand an important alternative to current instructional practices. Learning on demand takes place whenever an individual must learn something new in order to perform a task or make a decision. Learning on demand is a promising approach for addressing the problems of coverage and obsolescence because learning is contextualized and integrated into the task environment rather than being relegated to a separate phase that precedes work. Learning on demand allows learners to see for themselves the usefulness of new knowledge for actual problem situations, thereby increasing the motivation for learning new information. Finally, learning on demand makes new information relevant to the task at hand, leading to more informed decision making, better quality products, and improved performance.

Nelson, Wayne A.↗

The NIST Real-Time Control System (RCS): A Reference Model Architecture for Computational Intelligence

The Real-time Control System (RCS) developed at NIST and elsewhere over the past two decades defines a reference model architecture for design and analysis of complex intelligent control systems. The RCS architecture consists of a hierarchically layered set of functional processing modules connected by a network of communication pathways. The primary distinguishing feature of the layers is the bandwidth of the control loops. The characteristic bandwidth of each level is determined by the spatial and temporal integration window of filters, the temporal frequency of signals and events, the spatial frequency of patterns, and the planning horizon and granularity of the planners that operate at each level. At each level, tasks are decomposed into sequential subtasks, to be performed by cooperating sets of subordinate agents. At each level, signals from sensors are filtered and correlated with spatial and temporal features that are relevant to the control function being implemented at that level.

Albus, James S.↗

Advanced Optical Instrumentation for the NASA Glenn Research Center's Aeronautical Test Facilities

The development of optical non-intrusive measurement techniques that can make global surface measurements in aero flow fields with increased temporal and spatial resolution is of major interest to the aeronautical research community. The ability to globally measure quantities such as velocity, temperature, density and pressure can provide better insight into the complex flow characteristics associated with the aero vehicle and aero propulsion concepts being investigated by NASA. In addition, these measurements are needed to validate Computational Fluid Dynamic (CFD) codes that are being developed to model aero phenomena and predict system performance. This presentation will give an overview of the advanced optical techniques that are being developed at the NASA Glenn Research Center (GRC) for the measurement of flow field and surface parameters in the GRC aeronautical test facilities.

Woike, Mark R.↗

Supportability Challenges, Metrics, and Key Decisions for Future Human Spaceflight

Future crewed missions beyond Low Earth Orbit (LEO) represent a logistical challenge that is unprecedented in human space flight. Astronauts will travel farther and stay in space for longer than any previous mission, far from timely abort or resupply from Earth. Under these conditions, supportability { defined as the set of system characteristics that influence the logistics and support required to enable safe and effective operations of systems { will be a much more significant driver of space system lifecycle properties than it has been in the past. This paper presents an overview of supportability for future human space flight. The particular challenges of future missions are discussed, with the differences between past, present, and future missions highlighted. The relationship between supportability metrics and mission cost, performance, schedule, and risk is also discussed. A set of pro- posed strategies for managing supportability is presented (including reliability growth, uncertainty reduction, level of repair, commonality, redundancy, In-Space Manufacturing (ISM) (including the use of material recycling and In-Situ Resource Utilization (ISRU) for spares and maintenance items), reduced complexity, and spares inventory decisions such as the use of predeployed or cached spares - along with a discussion of the potential impacts of each of those strategies. References are provided to various sources that describe these supportability metrics and strategies, as well as associated modeling and optimization techniques, in greater detail. Overall, supportability is an emergent system characteristic and a holistic challenge for future system development. System designers and mission planners must carefully consider and balance the supportability metrics and decisions described in this paper in order to enable safe and effective beyond-LEO human space flight.

Owens, Andrew C.↗

Development of a Tunable Electromechanical Acoustic Liner for Engine Nacelles

This report describes the development of a tunable electromechanical Helmholtz resonator (EMHR) for engine nacelles using smart materials technology. This effort addresses both near-term and long-term goals for tunable electromechanical acoustic liner technology for the Quiet Aircraft Technology (QAT) Program. Analytical models, i.e. lumped element model (LEM) and transfer matrix (TM) representation of the EMHR, have been developed to predict the acoustic behavior of the EMHR. The models have been implemented in a MATLAB program and used to compare with measurement results. Moreover, the prediction performance of models is further improved with the aid of parameter extraction of the piezoelectric backplate. The EMHR has been experimentally investigated using standard two-microphone method (TMM). The measurement results validated both the LEM and TM models of the EMHR. Good agreement between predicted and measured impedance is obtained. Short- and open circuit loads define the limits of the tuning range using resistive and capacitive loads. There is approximately a 9% tuning limit under these conditions for the non-optimized resonator configuration studied. Inductive shunt loads result in a 3 degree-of-freedom DOF) system and an enhanced tuning range of over 20% that is not restricted by the short- and open-circuit limits. Damping coefficient ' measurements for piezoelectric backplates in a vacuum chamber are also performed and indicate that the damping is dominated by the structural damping losses, such as compliant boundaries, and other intrinsic loss mechanisms. Based on models of the EMHR, a Pareto optimization design of the EMHR has been performed for the EMHR with non-inductive loads. The EMHR with non-inductive loads is a 2DOF system with two resonant fiequencies. The tuning ranges of the two resonant frequencies of the EMHR with non-inductive loads cannot be optimized simultaneously; a trade-off (i.e., a Pareto solution) must be reached. The Pareto solution provides the information for a designer that shows how design trade-offs can be used to satisfy specific design requirements. The optimization design of the EMHR with inductive loads aims at optimal tuning of these three resonant fiequencies. The results indicate that it is possible to keep the acoustic reactance of the resonator close to a constant over a given frequency range. An effort to mimic the second layer of the NASA 2DOF liner using a piezoelectric composite diaphragm has been made. The optimal acoustic reactance of the second layer of the NASA 2DOF liner is achieved using a thin PVDF composite diaphragm, but matching the acoustic resistance requires further investigation. Acoustic energy harvesting is achieved by connecting the EMHR to an energy reclamation circuit that converts the ac voltage signal across the piezoceramic to a conditioned dc signal. Energy harvesting experiment yields 16 m W continuous power for an incident SPL of 153 dB. Such a level is sufficient to power a variety of low power electronic devices. Finally, technology transfer has been achieved by converting the original NASA ZKTL FORTRAN code to a MATLAB code while incorporating the models of the EMHR. Initial studies indicate that the EMHR is a promising technology that may enable lowpower, light weight, tunable engine nacelle liners. This technology, however, is very immature, and additional developments are required. Recommendations for future work include testing of sample EMHR liner designs in NASA Langley s normal incidence dual-waveguide and the grazing-incidence flow facility to evaluating both the impedance characteristics as well as the energy reclamation abilities. Additional design work is required for more complex tuning circuits with greater performance. Poor electromechanical coupling limited the electromechanical tuning capabilities of the proof of concept EMHR. Different materials than those studies and perhaps novel composite material systems may dramatically improvehe electromechanical coupling. Such improvements are essential to improved mimicking of existing double layer liners.

Liu, Fei↗

Aerospace Ceramic Materials: Thermal, Environmental Barrier Coatings and SiC/SiC Ceramic Matrix Composites for Turbine Engine Applications

Ceramic materials play increasingly important roles in aerospace applications because ceramics have unique properties, including high temperature capability, high stiffness and strengths, excellent oxidation and corrosion resistance. Ceramic materials also generally have lower densities as compared to metallic materials, making them excellent candidates for light-weight hot-section components of aircraft turbine engines, rocket exhaust nozzles, and thermal protection systems for space vehicles when they are being used for high-temperature and ultra-high temperature ceramics applications. Ceramic matrix composites (CMCs), including non-oxide and oxide CMCs, are also recently being incorporated in gas turbine engines for high pressure and high temperature section components and exhaust nozzles. However, the complexity and variability of aerospace ceramic processing methods, compositions and microstructures, the relatively low fracture toughness of the ceramic materials, still remain the challenging factors for ceramic component design, validation, life prediction, and thus broader applications. This ceramic material section paper presents an overview of aerospace ceramic materials and their characteristics. A particular emphasis has been placed on high technology level (TRL) enabling ceramic systems, that is, turbine engine thermal and environmental barrier coating systems and non-oxide type SiC/SiC CMCs. The current status and future trend of thermal and environmental barrier coatings and SiC/SiC CMC development and applications are described.

Thermal Barrier Coatings↗

Thermosolutal convection in high-aspect-ratio enclosures

Convection in high-aspect-ratio rectangular enclosures with combined horizontal temperature and concentration gradients is studied experimentally. An electrochemical system is employed to impose the concentration gradients. The solutal buoyancy force either opposes or augments the thermal buoyancy force. Due to a large difference between the thermal and solutal diffusion rates the flow possesses double-diffusive characteristics. Various complex flow patterns are observed with different experimental conditions.

Wang, L. W.↗

Thermosolutal convection in high-aspect-ratio enclosures

Convection in high-aspect-ratio rectangular enclosures with combined horizontal temperature and concentration gradients is studied experimentally. An electrochemical system is employed to impose the concentration gradients. The solutal buoyancy force either opposes or augments the thermal buoyancy force. Due to a large difference between the thermal and solutal diffusion rates the flow possesses double-diffusive characteristics. Various complex flow patterns are observed with different experimental conditions.

Wang, L. W.↗

Sintering and Creep Behavior of Plasma-Sprayed Zirconia and Hafnia Based Thermal Barrier Coatings

The sintering and creep of plasma-sprayed ceramic thermal barrier coatings under high temperature conditions are complex phenomena. Changes in thermomechanical and thermophysical properties and in the stress response of these coating systems as a result of the sintering and creep processes are detrimental to coating thermal fatigue resistance and performance. In this paper, the sintering characteristics of ZrO2-8wt%y2O3, ZrO2-25wt%CeO2-2.5wt%Y2O3, ZrO2-6w%NiO- 9wt%Y2O3, ZrO2-6wt%Sc2O3-2wt%y2O3 and HfO2-27wt%y2O3 coating materials were investigated using dilatometry. It was found that the HfO2-Y2O3 and baseline ZrO2-Y2O3 exhibited the best sintering resistance, while the NiO-doped ZrO2-Y2O3 showed the highest shrinkage strain rates during the tests. Higher shrinkage strain rates of the coating materials were also observed when the specimens were tested in Ar+5%H2 as compared to in air. This phenomenon was attributed to an enhanced metal cation interstitial diffusion mechanism under the reducing conditions. It is proposed that increased chemical stability of coating materials will improve the material sintering resistance.

Zhu, Dongming↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASA's Space Launch System

The development of the Space Launch System (SLS) launch vehicle requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The characteristics of these systems must be matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large complex systems engineering challenge being addressed in part by focusing on the specific subsystems handling of off-nominal mission and fault tolerance. Using traditional model based system and software engineering design principles from the Unified Modeling Language (UML), the Mission and Fault Management (M&FM) algorithms are crafted and vetted in specialized Integrated Development Teams composed of multiple development disciplines. NASA also has formed an M&FM team for addressing fault management early in the development lifecycle. This team has developed a dedicated Vehicle Management End-to-End Testbed (VMET) that integrates specific M&FM algorithms, specialized nominal and off-nominal test cases, and vendor-supplied physics-based launch vehicle subsystem models. The flexibility of VMET enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the algorithms utilizing actual subsystem models. The intent is to validate the algorithms and substantiate them with performance baselines for each of the vehicle subsystems in an independent platform exterior to flight software test processes. In any software development process there is inherent risk in the interpretation and implementation of concepts into software through requirements and test processes. Risk reduction is addressed by working with other organizations such as S&MA, Structures and Environments, GNC, Orion, the Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission and Loss of Crew probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and detection and responses that can be tested in VMET and confirm that responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - ARINC 653 partitioned OS, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM. The plan for VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by Flight Software. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure the effectiveness of M&FM algorithms performance in the FSW development and test processes. This paper is outlined in a systematic fashion analogous to a lifecycle process flow for engineering development of algorithms into software and testing. Section I describes the NASA SLS M&FM context, presenting the current infrastructure, leading principles, methods, and participants. Section II defines the testing philosophy of the M&FM algorithms as related to VMET followed by section III, which presents the modeling methods of the algorithms to be tested and validated in VMET. Its details are then further presented in section IV followed by Section V presenting integration, test status, and state analysis. Finally, section VI addresses the summary and forward directions followed by the appendices presenting relevant information on terminology and documentation.

Trevino, Luis↗

Adaptive fuzzy system for 3-D vision

An adaptive fuzzy system using the concept of the Adaptive Resonance Theory (ART) type neural network architecture and incorporating fuzzy c-means (FCM) system equations for reclassification of cluster centers was developed. The Adaptive Fuzzy Leader Clustering (AFLC) architecture is a hybrid neural-fuzzy system which learns on-line in a stable and efficient manner. The system uses a control structure similar to that found in the Adaptive Resonance Theory (ART-1) network to identify the cluster centers initially. The initial classification of an input takes place in a two stage process; a simple competitive stage and a distance metric comparison stage. The cluster prototypes are then incrementally updated by relocating the centroid positions from Fuzzy c-Means (FCM) system equations for the centroids and the membership values. The operational characteristics of AFLC and the critical parameters involved in its operation are discussed. The performance of the AFLC algorithm is presented through application of the algorithm to the Anderson Iris data, and laser-luminescent fingerprint image data. The AFLC algorithm successfully classifies features extracted from real data, discrete or continuous, indicating the potential strength of this new clustering algorithm in analyzing complex data sets. The hybrid neuro-fuzzy AFLC algorithm will enhance analysis of a number of difficult recognition and control problems involved with Tethered Satellite Systems and on-orbit space shuttle attitude controller.

Mitra, Sunanda↗

Measurement realities of current collection in dynamic space plasma environments

Theories which describe currents collected by conducting and non-conducting bodies immersed in plasmas have many of their concepts based upon the fundamentals of sheath-potential distributions and charged-particle behavior in superimposed electric and magnetic fields. Those current-collecting bodies (or electrodes) may be Langmuir probes, electric field detectors, aperture plates on ion mass spectrometers and retarding potential analyzers, or spacecraft and their rigid and tethered appendages. Often the models are incomplete in representing the conditions under which the current-voltage characteristics of the electrode and its system are to be measured. In such cases, the experimenter must carefully take into account magnetic field effects and particle anisotropies, perturbations caused by the current collection process itself and contamination on electrode surfaces, the complexities of non-Maxwellian plasma distributions, and the temporal variability of the local plasma density, temperature, composition and fields. This set of variables is by no means all-inclusive, but it represents a collection of circumstances guaranteed to accompany experiments involving energetic particle beams, plasma discharges, chemical releases, wave injection and various events of controlled and uncontrolled spacecraft charging. Here, an attempt is made to synopsize these diagnostic challenges and frame them within a perspective that focuses on the physics under investigation and the requirements on the parameters to be measured. Examples include laboratory and spaceborne applications, with specific interest in dynamic and unstable plasma environments.

Szuszczewicz, Edward P.↗

A numerical study of mixing in supersonic combustors with hypermixing injectors

A numerical study was conducted to evaluate the performance of wall mounted fuel-injectors designed for potential Supersonic Combustion Ramjet (SCRAM-jet) engine applications. The focus of this investigation was to numerically simulate existing combustor designs for the purpose of validating the numerical technique and the physical models developed. Three different injector designs of varying complexity were studied to fully understand the computational implications involved in accurate predictions. A dual transverse injection system and two streamwise injector designs were studied. The streamwise injectors were designed with swept ramps to enhance fuel-air mixing and combustion characteristics at supersonic speeds without the large flow blockage and drag contribution of the transverse injection system. For this study, the Mass-Averaged Navier-Stokes equations and the chemical species continuity equations were solved. The computations were performed using a finite-volume implicit numerical technique and multiple block structured grid system. The interfaces of the multiple block structured grid systems were numerically resolved using the flux-conservative technique. Detailed comparisons between the computations and existing experimental data are presented. These comparisons show that numerical predictions are in agreement with the experimental data. These comparisons also show that a number of turbulence model improvements are needed for accurate combustor flowfield predictions.

Lee, J.↗

A numerical study of mixing in supersonic combustors with hypermixing injectors

A numerical study was conducted to evaluate the performance of wall mounted fuel-injectors designed for potential Supersonic Combustion Ramjet (SCRAM-jet) engine applications. The focus of this investigation was to numerically simulate existing combustor designs for the purpose of validating the numerical technique and the physical models developed. Three different injector designs of varying complexity were studied to fully understand the computational implications involved in accurate predictions. A dual transverse injection system and two streamwise injector designs were studied. The streamwise injectors were designed with swept ramps to enhance fuel-air mixing and combustion characteristics at supersonic speeds without the large flow blockage and drag contribution of the transverse injection system. For this study, the Mass-Average Navier-Stokes equations and the chemical species continuity equations were solved. The computations were performed using a finite-volume implicit numerical technique and multiple block structured grid system. The interfaces of the multiple block structured grid systems were numerically resolved using the flux-conservative technique. Detailed comparisons between the computations and existing experimental data are presented. These comparisons show that numerical predictions are in agreement with the experimental data. These comparisons also show that a number of turbulence model improvements are needed for accurate combustor flowfield predictions.

Lee, J.↗

Two Wavelength Ti:sapphire Laser for Ozone DIAL Measurements from Aircraft

Laser remote sensing of ozone from aircraft has proven to be a valuable technique for understanding the distribution and dynamics of ozone in the atmosphere. Presently the differential absorption lidar (DIAL) technique, using dual ND:YAG lasers that are doubled to pump dye lasers which in turn are doubled into the UV for the "on" and "off' line lasers, is used on either the NASA DC-8 or P-3 aircraft. Typically, the laser output for each line is 40-mJ and this is split into two beams, one looking up and the other downward, each beam having about 20-mJ. The residual ND:YAG (1.06 micron) and dye laser energies are also transmitted to obtain information on the atmospheric aerosols. While this system has operated well, there are several system characteristics that make the system less than ideal for aircraft operations. The system, which uses separate "on" and "off" line lasers, is quite large and massive requiring valuable aircraft volume and weight. The dye slowly degrades with time requiring replacement. The laser complexity requires a number of technical people to maintain the system performance. There is also the future interest in deploying an ozone DIAL system in an Unpiloted Atmospheric Vehicle (UAV) which would require a total payload mass of less than 150 kg and power requirement of less than 1500 W. A laser technology has emerged that could potentially provide significant enhancements over the present ozone DIAL system. The flashlamp pumped Ti:sapphire laser system is an emerging technology that could reduce the mass and volume over the present system and also provide a system with fewer conversion steps, reducing system complexity. This paper will discuss preliminary results from a flashlamp-pumped Ti:sapphire laser constructed as a radiation source for a UV DIAL system to measure ozone.

Situ, Wen↗

Unified Approach to Modeling and Simulation of Space Communication Networks and Systems

Network simulator software tools are often used to model the behaviors and interactions of applications, protocols, packets, and data links in terrestrial communication networks. Other software tools that model the physics, orbital dynamics, and RF characteristics of space systems have matured to allow for rapid, detailed analysis of space communication links. However, the absence of a unified toolset that integrates the two modeling approaches has encumbered the systems engineers tasked with the design, architecture, and analysis of complex space communication networks and systems. This paper presents the unified approach and describes the motivation, challenges, and our solution - the customization of the network simulator to integrate with astronautical analysis software tools for high-fidelity end-to-end simulation. Keywords space; communication; systems; networking; simulation; modeling; QualNet; STK; integration; space networks

Barritt, Brian↗

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.↗