SEARCH · Engineering Papers

Results for “thermo-poro-mechanical material modeling”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

1,184 records · Page 29

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Atomic- and Molecular-Scale Interphase Engineering for High-Performance Solid-State Batteries

Solid-state batteries (SSBs) promise a decisive advance beyond conventional Li-ion systems, yet their development remains constrained by persistent solid–solid interfacial instabilities that degrade performance and durability. Interfaces between solid electrolytes and both cathodes and Li metal often exhibit poor wettability, limited physical contact, and high charge–transfer resistance, leading to chemical decomposition, mechanical failure, and impedance growth. Overcoming these limitations requires interphase engineering with atomic-scale precision—capabilities that conventional coating methods cannot reliably deliver. Atomic layer deposition (ALD) and molecular layer deposition (MLD) uniquely meet this need by enabling ultrathin, conformal, and composition-tunable films that stabilize reactive surfaces, suppress parasitic reactions, and regulate Li-metal morphology. Importantly, this Perspective highlights ALD/MLD systems that have already demonstrated effectiveness in liquid-electrolyte cells and discusses how these validated strategies can be deliberately translated to solid-state architectures. By grounding future directions in experimentally proven concepts rather than speculative hypotheses, we outline how atomic- and molecular-scale design principles can accelerate the development of robust, high-performance SSB technologies.

atomic and molecular layer deposition↗

DOE OSTI2021

Tradeoffs and Synergies in Tropical Forest Root Traits and Dynamics for Nutrient and Water Acquisition: Field and Modeling Advances

Vegetation processes are fundamentally limited by nutrient and water availability, the uptake of which is mediated by plant roots in terrestrial ecosystems. While tropical forests play a central role in global water, carbon, and nutrient cycling, we know very little about tradeoffs and synergies in root traits that respond to resource scarcity. Tropical trees face a unique set of resource limitations, with rock-derived nutrients and moisture seasonality governing many ecosystem functions, and nutrient versus water availability often separated spatially and temporally. Root traits that characterize biomass, depth distributions, production and phenology, morphology, physiology, chemistry, and symbiotic relationships can be predictive of plants’ capacities to access and acquire nutrients and water, with links to aboveground processes like transpiration, wood productivity, and leaf phenology. In this review, we identify an emerging trend in the literature that tropical fine root biomass and production in surface soils are greatest in infertile or sufficiently moist soils. We also identify interesting paradoxes in tropical forest root responses to changing resources that merit further exploration. For example, specific root length, which typically increases under resource scarcity to expand the volume of soil explored, instead can increase with greater base cation availability, both across natural tropical forest gradients and in fertilization experiments. Also, nutrient additions, rather than reducing mycorrhizal colonization of fine roots as might be expected, increased colonization rates under scenarios of water scarcity in some forests. Efforts to include fine root traits and functions in vegetation models have grown more sophisticated over time, yet there is a disconnect between the emphasis in models characterizing nutrient and water uptake rates and carbon costs versus the emphasis in field experiments on measuring root biomass, production, and morphology in response to changes in resource availability. Closer integration of field and modeling efforts could connect mechanistic investigation of fine-root dynamics to ecosystem-scale understanding of nutrient and water cycling, allowing us to better predict tropical forest-climate feedbacks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Probing the role of local tunnel variations in early-stage lithiation of α-MnO₂ nanowires via in situ TEM

Understanding lithium-ion transport in tunnel-structured manganese oxides is essential for designing high-performance lithium-ion battery electrode materials. Here, we elucidate the early-stage lithiation mechanism of potassium-stabilized α-MnO 2 nanowires using in situ transmission electron microscopy (TEM) coupled with electron energy-loss spectroscopy (EELS), high-resolution TEM (HRTEM), and geometric phase analysis (GPA). Real-time TEM imaging reveals clear volume expansion at the reaction front, while EELS analysis uncovers lithium-ion diffusion far beyond this region, where no visible expansion is observed, indicating fast, defect-assisted transport. GPA and HRTEM analyses show that localized tensile and compressive strain fields, originating from pre-existing local tunnel structural variations, persist after lithiation. The tensile-strained regions enable lithium-ion insertion with minimal lattice distortion, offering additional free volume that facilitates rapid lithium-ion accommodation ahead of the structural transformation. Our results demonstrate a local tunnel variation-mediated fast diffusion pathway that precedes bulk reaction, underscoring the critical role of local strain in enabling early-stage lithium transport. Given the structural versatility of MnO 2 and its ability to accommodate diverse atomic arrangements beyond the well-known tunnel phases (β-, γ-, δ-, λ-, R-phases), our findings highlight the importance of understanding and engineering local structural environments. This work provides fundamental insights into the interplay between defects, strain, and ion dynamics, and presents defect engineering as a promising approach to enhance both rate performance and structural stability in manganese-based cathodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2027

From zonal to nodal capacity expansion planning: Spatial aggregation impacts on a realistic test-case

Solving power system capacity expansion planning (CEP) problems at realistic spatial resolutions is computationally challenging. Thus, a common practice is to solve CEP over zonal models with low spatial resolution rather than over full-scale nodal power networks. Due to improvements in solving large-scale stochastic mixed integer programs, these computational limitations are becoming less relevant, and the assumption that zonal models are realistic and useful approximations of nodal CEP is worth revisiting. Here, this work is the first to conduct a systematic computational study on the assumption that spatial aggregation can reasonably be used for ISO-scale CEP. By considering a realistic, large-scale test network based on the state of California with over 8000 buses, we find that well-designed small spatial aggregations can yield good approximations but that coarser zonal models may result in large distortions of investment decisions, e.g., capacity under-investment of up to 41% for the lowest resolution model considered.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Lepto-axiogenesis with light right-handed neutrinos

We study lepto-axiogenesis in theories where the right-handed neutrino is light enough that its dynamics affect the determination of the baryon asymmetry. When compared with theories of high-scale lepto-axiogenesis where the Majorana neutrino mass may be treated as an effective dimension-five operator, we find that the predicted saxion mass is lower. Two distinct scenarios emerge. In the first, processes that generate the baryon asymmetry are in equilibrium down to the mass of the right-handed neutrino. In the second, the relevant processes never reach equilibrium; the baryon number freezes in. We comment on implications for supersymmetric spectra and discuss constraints on late decays of supersymmetric relics and from dark radiation. In contrast to high-scale lepto-axiogenesis, which predicts superpartners with masses of 10–100 TeV or more, we find this scenario is consistent with a wider range of superpartner masses, all the way down to current direct search bounds.

Axions and ALPs↗

DOE OSTI2026

Direct observation of diamond formation in a shock-compressed high explosive

Understanding the formation timescale and structure of carbonaceous reaction products is critical for modeling the high-pressure equation-of-state of organic materials. We use the National Ignition Facility to shock-compress polycrystalline TATB (C 6 H 6 N 6 O 6 ) samples to ~70–130 GPa and ~4000–5500 K, employing in situ nanosecond X-ray diffraction to probe reaction products and velocimetry to measure transmitted compression wave profiles. Our diffraction data is consistent with the formation of diamond over timescales less than ~60 ns. This represents carbon condensation from a molecular explosive on timescales three times faster than previously reported and the earliest observation of diamond produced from reacting TATB. Reactive flow simulations with explicit chemistry reproduce the observed temporal structure within wave profiles to inform the distribution of P-T states. These findings provide direct evidence of ultrafast diamond formation in a reactive system at extreme conditions and provide new constraints for models of shock and detonation chemistry.

Clarke, Samantha M. [Lawrence Livermore National L↗

DOE OSTI2025

Development of Hydrogen Burner for FT4000® Aeroderivative Engine - Final Report

This report details an effort to develop a retrofittable fuel/air injector for the FT4000® aeroderivative gas turbine that enables use of hydrogen as a carbon-free fuel for efficient power generation. The FT4000 engine’s low-NOx combustor was developed by Pratt & Whitney and RTX Technology Research Center with core technology from the Pratt & Whitney PW4000 turbofan aircraft engine. The current FT4000 production engine operates on either natural gas or No. 2 fuel oil with water injection to achieve high thermal efficiency and low emissions. This engine is fielded by Mitsubishi Power Aero and delivers 70 MW of power with a simple-cycle efficiency of over 41% when operating with wet compression. The work reported here advances the technology readiness level of the FT4000 combustor for operation with hydrogen, starting with an experimental assessment of the current production hardware with increasing hydrogen content mixed with natural gas and ending with improved nozzle concepts for fully robust operation with 100% hydrogen. High-pressure single-sector combustor rig tests have been completed, demonstrating the ability for the dual fuel nozzle to operate an FT4000 combustor on 100% hydrogen with low nitrogen oxide (NOx) emissions. Metal temperature measurements and video images of the flame structure from zero to 100% hydrogen highlight opportunities to improve the fuel nozzle robustness for high hydrogen conditions. The design of new fuel/air mixer concepts to improve durability and operability with high hydrogen levels was also completed. A total of eleven new concepts were developed and analyzed, ranging from modifications to the bill-of-materials nozzle to fully clean sheet designs. The concepts were evaluated with non-reacting and reacting flow evaluations to assess the performance of the new hardware designs. Non-reacting tests included Phase Doppler Particle Analysis (PDPA) for droplet size and velocity, mechanical patternation for liquid water flux, and planar laser induced fluorescence (PLIF) with acetone-seeding for gaseous fuel/air mixing characterization. Five scaled candidate fuel nozzle designs, in addition to a scaled bill-of-materials nozzle, were then successfully evaluated in an atmospheric pressure burner rig. The nozzles were evaluated for performance with natural gas, hydrogen/natural gas blends, and pure hydrogen. For 100% hydrogen, the nozzles were evaluated with and without water injection. Optical and infrared imaging of the flame and fuel nozzle was captured. NOx emissions were sampled from fixed emissions probes. The results show measurable differences between the various designs, and the data was used to down-select the two most promising designs to advance to future full pressure rig testing. Results from this study have cleared the current production FT4000 engines with dual fuel nozzles to operate at baseload power on blends of hydrogen mixed with natural gas and water. Two promising nozzle designs have been developed to enable fully robust operation with up to 100% hydrogen. These nozzles require validation at full baseload operating conditions before they can be introduced to the field.

03 NATURAL GAS↗

DOE OSTI2026

PowerModelsGAT-AI: Physics-Informed Graph Attention for Multi-System Power Flow With Continual Learning

Solving the alternating current power flow equations in real time is essential for secure grid operation, yet classical Newton–Raphson solvers can be slow under stressed conditions. Existing graph neural networks for power flow are typically trained on a single system and often degrade on different systems. We present PowerModelsGAT-AI, a physics-informed graph attention network that predicts bus voltages and generator injections. The model uses bus-type-aware masking to handle different bus types and balances multiple loss terms, including a power-mismatch penalty, using learned weights. We evaluate the model on 14 benchmark systems (4 to 6,470 buses) and train a unified model on 13 of these under contingency conditions with up to two branch outages, achieving an average normalized mean absolute error of 0.89% for voltage magnitudes and R 2 >0.99 for voltage angles. We also show continual learning: when adapting a base model to a new 1,354-bus system, standard fine-tuning causes severe forgetting with error increases exceeding 1000% on base systems, while our experience replay and elastic weight consolidation strategy keeps error increases below 2% and in some cases improves base-system performance. Interpretability analysis shows that learned attention weights correlate with physical branch parameters (susceptance: r=0.38 ; thermal limits: r=0.22 ), and feature importance analysis supports that the model captures established power flow relationships.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Unconventional solitonic high-temperature superfluorescence from perovskites

Fast thermal dephasing limits macroscopic quantum phenomena to cryogenic conditions and hinders their use at ambient temperatures. For electronic excitations in condensed media, dephasing is mediated by thermal lattice motion. Therefore, taming the lattice influence is essential for creating collective electronic quantum states at high temperatures. Although there are occasional reports of high-T c quantum effects across different platforms, it is unclear which lattice characteristics and electron–lattice interactions lead to macroscopically coherent electronic states in solids. Here we studied intensity fluctuations in the macroscopic polarization during the emergence of superfluorescence in a lead halide perovskite and showed that spontaneously synchronized polaronic lattice oscillations accompany collective electronic dipole emission. We further developed an effective field model and theoretically confirmed that exciton–lattice interactions lead to a new electronically and structurally entangled coherent extended solitonic state beyond a critical polaron density. The analysis shows a phase transition with two processes happening in tandem: incoherent disordered polaronic lattice deformations establish an order, while macroscopic quantum coherence among excitons simultaneously emerges. Recombination of excitons in this state culminates in superfluorescence at high temperatures. Our study establishes fundamental connections between the transient superfluorescence process observed after the impulsive excitation of perovskites and general equilibrium phase transitions achieved by thermal cooling. By identifying various electron–lattice interactions in the perovskite structure and their respective role in creating collectively coherent electronic effects in solids, our work provides unprecedented insight into the design and development of new materials that exhibit high-temperature macroscopic quantum phenomena.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Direct comparison of gamma, electron beam and X-ray radiation effects on the polymers of a pulsed lavage device

Gamma radiation used for sterilization of medical devices is challenged by cobalt-60 supply and commercial capacity. To maintain a robust radiation sterilization marketplace for the rapidly growing single-use medical device industry, investigation of potential alternatives to gamma technology, such as electron beam (e-beam) and X-ray technology, is critical. In this work, we directly compare the effects of radiation source and absorbed dose level on the polymeric materials and function of a commercial pulsed lavage device used for wound care. Product functionality, polymer mechanical, and polymer optical properties were evaluated using standard methods and input from the device manufacturer. Test results show that functionality of the product was not inhibited by radiation although the battery in the device exposed to X-ray exhibited greater voltage loss compared to batteries in products exposed to gamma or e-beam. Statistically significant differences between gamma and e-beam exposure and between gamma and X-ray exposure were also observed for product appearance in terms of yellowness index of several of the polymers considered. Overall, the results of this study support the viability of e-beam and X-ray radiation technologies as alternatives to cobalt-60 gamma technology for sterilization of the single-use pulsed lavage medical device investigated.

Electron beam↗

DOE OSTI2026

NuMI Graphite Target Fin Removal Assembly

Materials scientists want to study the irradiated graphite target from the Neutrino at the Main Injector (NuMI) beam line. In order to gather these irradiated graphite fins from the target canister, it will have to be done remotely. Therefore, a removal assembly will need to be created in order to do this efficiently and well. This project aims to make progressive steps towards deploying the final target removal assembly. Furthermore, calculations related to the removal assembly design were done, and tests were planned to discover further information about the feasibility of this design. The main result from this project is the deflection of the cantilever arm, which is 0.354 inches due to the weight of the beam and cutting tool. Additionally, more results of this project are the testing assembly CAD model and the feasibility of design. This project concludes that there is still more work that needs to be done for the removal assembly to be deployed, but there were foundational steps that were made in the implementation of this design. Finally, there should be further steps and tests to determine the feasibility of this removal assembly.

Malovski, Azra [NIU, DeKalb]↗

DOE OSTI2025

Reconfigurable structural color by reversible switching of colloidal discoid liquid crystal alignment

Combining the effects of alternating-current (AC) electric fields and sedimentation reconfigures colloidal discoids between planar and homeotropic orientational alignments, thereby controlling the material’s structural color. Here, we self-assemble micrometer-size polystyrene discoids in an isopropanol-water mixture. After sedimentation, the discoids adopt a homeotropic alignment, with the minor axis perpendicular to the substrate. Adding an AC electric field (1 kHz) of ≥0.50 V switches the discoids to planar alignment—with the minor axis parallel to the substrate—within ∼100 s. Removing the field switches them back to homeotropic alignment within ∼300 s. Kinetic modeling of the field-induced torques yields good agreement with these measurements. The peak wavelength and intensity of the crystal’s diffraction response shift significantly upon reconfiguration; scattering simulation predicts these shifts. The reconfiguration is maintained for at least 10 cycles. This method is a simple, scalable avenue to reconfigure the optical properties of colloidal crystals produced from simple dielectric spheroids.

colloidal crystals↗

DOE OSTI2026

HTGR Multiphysics Application Drivers FY26 Updates

This report summarizes FY26 progress under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program's high-temperature gas-cooled reactor (HTGR) application driver work, covering a wide range of activities such as code validation and multi-physics code assessment. 1) A detailed SAM model of the High-Temperature Engineering Test Reactor (HTTR) was developed using a unique-block grouping approach, with an extended parallel thermal network method to capture block-to-block conduction and radiation heat transfer, and applied to steady-state simulations of the HTTR 30~MW and 9~MW cases. 2) In another activity, SAM's newly implemented multi-component gas flow model was validated against the Natural convection Shutdown heat removal Test Facility (NSTF) argon ingress experiment, correctly capturing the density-driven suppression and thermal recovery of natural circulation observed when argon is introduced into the air-cooled Reactor Cavity Cooling System (RCCS) loop. 3) For the OECD/NEA High Temperature Test Facility (HTTF) benchmark, we co-led the international benchmark activities as well as the OECD/NEA final benchmark report to be released at the end of this year. 4) Finally, the coupled Griffin-SAM modeling capability for pebble-bed HTGRs was advanced by verifying the Griffin neutronics solution against Serpent Monte Carlo for a realistic non-uniform temperature distribution, resolving several deficiencies in the SAM-to-Griffin temperature transfer scheme, and enabling distinct fuel kernel, moderator, and coolant temperatures for cross section feedback. These new features were demonstrated in a PBR load-following transient.

Lee, Alvin↗

DOE OSTI2024

Three-chamber electrochemical reactor for selective lithium extraction from brine

Efficient lithium recovery from geothermal brines is crucial for the battery industry. Current electrochemical separation methods struggle with the simultaneous presence of Na + , K + , Mg 2+ , and Ca 2+ because these cations are similar to Li + , making it challenging to separate effectively. We address these challenges with a three-chamber reactor featuring a polymer porous solid electrolyte in the middle layer. This design improves the transference number of Li + (t Li+ ) by 2.1 times compared to the two-chamber reactor and also reduces the chlorine evolution reaction, a common side reaction in electrochemical lithium extraction, to only 6.4% in Faradaic Efficiency. Employing a lithium-ion conductive glass ceramic (LICGC) membrane, the reactor achieved high t Li+ of 97.5% in LiOH production from simulated brine, while the concentrations of Na + K + , Mg 2+ , and Ca 2+ are below the detection limit. Electrochemical experiments and surface analysis elucidated the cation transport mechanism, highlighting the impact of Na + on Li + migration at the LICGC interface.

Science & Technology - Other Topics↗

DOE OSTI2025

Ultrafast low-temperature metal–insulator interface phonon dynamics and heat transport in a Pt/Gd 3 Fe 5 O 12 heterostructure

Interfacial thermal and acoustic phenomena have an important role in quantum science and technology, including in spintronic and spincaloritronic materials and devices. Simultaneous measurements of the low-temperature thermal and acoustic properties of a metal/insulator heterostructure reveal distinct dynamics in the characteristic phonon frequency ranges of acoustic and thermal transport. The measurements probed a heterostructure consisting of a thin film of Pt on the ferrimagnetic insulator gadolinium iron garnet (Gd 3 Fe 5 O 12 , GdIG) grown epitaxially on a gadolinium gallium garnet substrate. Ultrafast structural dynamics within the Pt layer were tracked using time-resolved ultrafast x-ray diffraction and analyzed to probe interfacial acoustic and thermal properties. The rapid heating of the Pt layer by a 400 nm wavelength femtosecond-duration optical pulse produced transient structural changes that provided the stimulus for these measurements. Rapid heating produced a broadband acoustic pulse that was partially reflected by the Pt/GdIG interface. Temporal frequencies up to 740 GHz, corresponding to angular frequencies of several THz, were detected in a wavelet analysis of the acoustic oscillations of the strain in the Pt layer. The structural results were analyzed to determine (i) the acoustic damping coefficient and phonon mean free path in Pt at frequencies of hundreds of GHz and (ii) the Grüneisen anharmonicity parameter. The thermal conductance of the Pt/GdIG interface was tracked using the slower, tens-of-picosecond-scale, dynamics of the initial cooling of the heated Pt layer. Analysis using a model based on the Boltzmann transport equation shows that the phonon transmission is lower at the phonon frequencies relevant to thermal transport than for subterahertz regime acoustics.

Acoustic phenomena↗

DOE OSTI2026

Working Fluid Characterization and Performance Assessment of Subcritical Organic Rankine Cycles Based on the Lee–Kesler Approach for Energy Recovery

Here, a generalized model using the Lee–Kesler approach based on the corresponding states principle is developed to assess the performance of subcritical Organic Rankine Cycles operating with different working fluids. Each fluid is characterized by five parameters: the acentric factor, critical temperature, critical pressure, molar mass, and the ideal-gas ratio of specific heats at the critical temperature. The model was developed using the compressibility factor modified version of the Benedict–Webb–Rubin equation proposed by Lee and Kesler and the enthalpy and entropy functions to calculate thermodynamic state properties. The model was validated by comparing the results calculated with the model and working fluid thermodynamic properties obtained with the CoolProp database. This comparison was conducted for 91 working fluids, obtaining a relative error below 5% for 88 out of the 91 fluids (∼97%). A generalized parametric study was conducted to determine the influence of the pinch point and each fluid parameter on the performance of Organic Rankine Cycle (ORC) systems. It was found that efficiency increases with critical temperature, ideal-gas ratio of specific heats at the critical temperature, and acentric factor, reaching up to 13%. The developed model enables the evaluation of ORC system performance for existing working fluids. It also allows the formulation and evaluation of new fluids to enhance the performance of the ORC while retrieving energy from any kind of source; and likewise, the methodology can be applied to other power generation cycles.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Heavy long-lived dark vector via a gluonic portal

We study a dark gauge boson Z′ that exclusively couples to the QCD gluons through higher dimensional operators. These operators are generated from integrating out of heavy ultraviolet resonances carrying both QCD and dark gauge charges. With SU(3)C gauge invariance, charge and parity symmetries preserved, we find that the leading effective operators are restricted to have the form of Z′GGG and Z′Z′GG at dimension-eight, which can naturally render the Z′ particle long-lived, and serve as a viable dark matter candidate. We investigate the phenomenology of these operators with both collider experiments and cosmological observation, without and with the assumption that this dark gauge boson plays the role of the dominant dark matter component. For an unstable Z′, we show that depending on its lifetime, it can be probed by various observables up to ultraviolet physics scale around 10 9 GeV. For Z′ being dark matter, we find that $m_{Z'}$ ≳ 1 TeV is consistent with the thermal freeze-out scenario. In contrast, in the freeze-in scenario, the extremely small couplings leave the relevant parameter space largely unconstrained by current experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

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.↗