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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.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

An essential role for Arabidopsis Trs33 in cell growth and organization in plant apical meristems

TRAPP complexes, composed of multimeric subunits, are guanine–nucleotide exchange factors for certain Rab GTPases and are believed to be involved in the regulation of membrane trafficking, but the cases in Arabidopsis are largely unknown. Trs33, recently proposed to be a component of TRAPP IV, is non-essential in yeast cells. A single copy of Trs33 gene, AtTrs33, was identified in Arabidopsis. GUS activity assay indicated that AtTrs33 was ubiquitously expressed. Based on a T-DNA insertion line, we found that loss-of-function of AtTrs33 is lethal for apical growth. Knock-down or knock-in of AtTrs33 affects apical meristematic growth and fertility, which indicates that AtTrs33 plays an important role in keeping apical meristematic activity and dominance in Arabidopsis. Analysis of auxin responses and PIN1/2 localization indicate that impaired apical meristematic activity and dominance were caused by altered auxin responses through non-polarized PIN1 localization. The present study reported that AtTrs33 plays an essential role in Arabidopsis cell growth and organization, which is different with its homologue in yeast. These findings provide new insights into the functional divergence of TRAPP subunits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

MiR-455-3p suppresses renal fibrosis through repression of ROCK2 expression in diabetic nephropathy

Highlights: • Downregulation of miR-455-3p expression in DN. • ROCK2 as a target of miR-455-3p. • Re-introduction of ROCK2 attenuated the effect of miR-455-3p on cell proliferation, ECM accumulation and EMT in vitro. • Reductions in proinflammatory levels and renal fibrosis by miR-455-3p usages, in vivo. Emerging evidence has shown that microRNAs (miRNAs) play a mediatory role in the pathogenesis of diabetic nephropathy (DN), but the function of the involved miRNAs is still incomplete. Here, we found that miR-455-3p was down-regulated in the human mesangial cells (HMC) and human proximal tubule epithelial cells (HK-2) stimulated with high glucose (HG) or transforming growth factor beta 1 (TGF-β1). Rho-associated coiled coil-containing protein kinase 2 (ROCK2) was identified as a directed target of miR-455-3p. Overexpression of ROCK2 significantly attenuated the inhibitory effects of miR-455-3p on cell proliferation, extracellular matrix (ECM) synthesis and epithelial-mesenchymal transition (EMT) in HG-treated cells. Furthermore, the DN model was prepared by using high-fat feeding combined with Streptozotocin (STZ) induced rats, and the DN group was treated by injecting miR-455-3p agomir. The results of periodic acid-Schiff (PAS) and Masson staining showed that miR-455-3p overexpression improved the pathological changes of glomerular hypertrophy, mesangial amplification, and renal fibrosis. Additionally, miR-455-3p overexpression decreased ROCK2, proliferating cell nuclear antigen (PCNA) and Collagen I levels, and also reduced inflammatory cytokines TNF-α, MCP-1 and IL-1β levels in vivo. Altogether, these results suggest that miR-455-3p plays an essential role in the treatment of renal fibrosis through repressing ROCK2 expression; and miR-455-3p might be an effective therapy for DN.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Factors Affecting Entrainment Rate in Deep Convective Clouds and Parameterizations

The parameterization of cloud entrainment rates has been problematic for many years, hindering the accurate representation of convective processes in large-scale models. Here, we extend our previous work on individual shallow convection to ensemble deep convection. Entrainment rates are estimated based on three-dimensional convective clouds from August 19-20 of 1999, during the Kwajalein Experiment, simulated using a high-resolution cloud-resolving model. They are found to be negatively correlated with both vertical velocity and buoyancy, and positively correlated with the vertical divergence of the vertical velocity and with the reciprocal of cloud radii. The physical mechanisms underlying these relationships are interpreted. It is found that the parameterizations with multiple properties perform better than those with a single property. Entrainment rates and relative humidity of entrained air are positively correlated at temperature higher than 0°C, but negatively correlated at temperature lower than 0°C. Relative humidity is also included in the parameterization of entrainment rates, which differs from our previous work on shallow cumulus clouds and other studies. Finally, two forms of parameterization for entrainment rate are recommended. The first treats the entrainment rate as a function of the vertical velocity and buoyancy for temperature higher than 0°C, but as a function of relative humidity and buoyancy for temperature lower than 0°C. The second involves an equation that relates entrainment rates to vertical velocity and buoyancy regardless of temperature.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Scalable Thin Light-Emitting Diode (LED) Light Sheet Platform

The goal of the Scalable Thin Light-Emitting Diode (LED) Light Sheet Platform project is to derisk the manufacturing scalability for a high chip count heterogeneous smart lighting platform, with the potential to enable significant energy savings through dynamic directional light control and custom. Specifically, the project derisks the scalability of a disruptive new computer controlled microassembly fabrication process SRI International is developing, to address fundamental cost barriers to mass production of high chip count systems. This is key for enabling mass adoption and thus maximum societal energy savings impact. The LED light sheet technology is a smart illumination platform that can be applied to lighting, signage, and display. It has features and a form factor similar to bendable or conformal OLED light sheets but uses more efficient LEDs with a remote phosphor layer that is very close to the LED to deliver a luminous efficacy that exceeds 125 lumen/Watt and enable > 50% Lighting Application Efficiency (LAE) energy savings. During Budget Period 1 (BP1), all of the BP1 milestones were successfully completed: (M2.0.1) Design demonstrator details that will meet the final project goals, (M6.1.1) Show lighting output model can predict illuminance, spatial, spectral distribution for specific light-sheet designs and use case, (M3.2.1) Automated loading supports 200 chip arrays, and (M3.3.1) Finish first interconnect process run for 200 chip array. The BP1 Go/No-Go Decision Point (G/NG 1) 200 chip demonstrator sample was in the process of final assembly and test at the end of BP1 on December 31, 2023. The objective was successfully achieved on January 16, 2024, when a wired 200-chip sample underwent confirmation testing that demonstrated a 93.75% first pass electrical yield that successfully exceeded the 75% first-pass electrical yield BP1 G/NG requirement. In addition, all 93.75% of the sample devices lit up, further demonstrating the ability to assemble and transfer small LED chips without damaging their functionality.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Spatial Simulation and Characterization of Three-Dimensional Fractures in Gejiu tin District, Southwest China, Using GEOFRAC

Fracture is an important factor controlling mineralization and ore distribution in metallic deposits. Fracture also affects mechanical stability of drifts. A plausible three-dimensional discrete fracture network (DFN) was constructed using GEOFRAC, a geostatistical method of conditioning directions (strikes and dips) and locations of sample fractures. The northern part of the Gejiu tin district, southwest China, was selected, using 10,212 fractures sampled on drift roofs at five different levels and along a 5463 m length. Key parameters of this DFN are fracture density, direction, and the connective condition of disks that form a fracture plane. The simulated fractures were verified by good correspondence of their directions with those of the sample fractures; furthermore, continuous fractures longer than 1 km matched the faults observed in outcrops. The most notable result was clarification of fracture control by the orebody shape: Simulated gentle fractures (30° dips or less) formed layered orebodies and created boundaries between each layer, while steep fractures (60° dips or more) displaced the layers by acting as faults. Such fault-type fractures and the densely fractured portions require caution with respect to mining safety. It was concluded that GEOFRAC is useful for three-dimensional DFN modeling in underground mines.

58 GEOSCIENCES↗
DOE OSTI2025

Insight into the deformation features and capacity loss mechanisms of lithium-ion pouch cells under spherical indentation conditions

Mechanical deformation under extreme conditions is one of the important reasons for the failure of lithium-ion batteries in automotive application. However, the deformation features and component failure of lithium-ion cells to external loading has never been a design consideration. Here, in this study, we conduct spherical indentation tests on a dozen of lithium-ion cells with different capacities under different control mode conditions to investigate their deformation features and capacity loss mechanisms. The experimental results show that, under mechanical deformation conditions, internal faults of cells occur in stages, and energy accumulation and sudden release are two key processes of cell's mechanical failure. The cells' state of charge is the main factor affecting their thermal runaway behaviors. In addition, a finite element model is developed to simulate the deformation features and the failure mechanism of key components of lithium-ion pouch cells; the 3D x-ray computed tomography is employed to demonstrate its internal configuration. With this model, the force-strain response, the deformation features as well as the size of the failure area of lithium-ion cells under spherical indentation conditions are accurately predicted. In 3D x-ray computed tomography images, unique mud cracks in cooper current collector are observed, and the influence mechanisms of the isolated fragments on the cell capacities are revealed. These results may provide useful information for the mechanical structure design of the components of lithium-ion pouch cells.

25 ENERGY STORAGE↗
DOE OSTI2018

microRNA-124a suppresses PHF19 over-expression, EZH2 hyper-activation, and aberrant cell proliferation in human glioma

Highlights: • We examined the role of PHD Finger Protein 19 (PHF19) in human glioma. • PHF19 was upregulated in glioma tumors, correlating with miR-124a downregulation. • miR-124a suppressed PHF19 expression, EZH2 activation, and cell proliferation. • PHF19 knockdown suppressed EZH2 activation and glioma cell proliferation. • Xenograft tumor growth was inhibited by miRNA-124a or PHF19 shRNA. Enhancer of Zeste 2 (EZH2) is the key enzymatic factor in Polycomb Repressive Complex 2 (PRC2), a transcriptional repressor which contributes to oncogenesis. Recent research has revealed the key role of aberrant EZH2 hyper-activity in human gliomas. Here, we examined the role of the lesser-known PRC2-associated PHD Finger Protein 19 (PHF19) in human glioma. We found that PHF19 transcript and protein levels were significantly elevated in human glioma tumors, which was negatively associated with expression of the anti-PHF19 microRNA miR-124a. miR-124a over-expression in the A172 and U251MG glioma cell lines and patient glioma cells suppressed PHF19 expression, EZH2 activation, and cell proliferation. However, miR-124a did not suppress cell proliferation with PHF19 silencing or mutation. Knockdown of PHF19 suppressed EZH2 phosphorylation and proliferation of glioma cells. Co-immunoprecipitation confirmed that PHF19 forms the PRC2 with EZH2, EED, and SUZ12. In a nude murine model, subcutaneous and orthotopic xenograft tumor growth was significantly inhibited by miRNA-124a or PHF19 shRNA. In conclusion, miR-124a suppresses PHF19 over-expression, EZH2 hyper-activation, and aberrant glioma cell proliferation. Targeting PHF19 via miR-124a agomir therapy may block aberrant EZH2 hyper-activity in these tumors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Impact of Charge Voltage on Factors Influencing Capacity Fade in Layered NMC622: Multimodal X-ray and Electrochemical Characterization

Ni-rich NMC is an attractive Li-ion battery cathode due to its combination of energy density, thermal stability, and reversibility. While higher delivered energy density can be achieved with a more positive charge voltage limit, this approach compromises sustained reversibility. Improved understanding of the local and bulk structural transformations as a function of charge voltage, and their associated impacts on capacity fade are critically needed. Through simultaneous operando synchrotron X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) of cells cycled at 3–4.3 or 3–4.7 V, this study presents an in-depth investigation into the effects of voltage window on local coordination, bulk structure, and oxidation state. These measurements are complemented by ex situ X-ray fluorescence (XRF) mapping and scanning electrochemical microscopy mapping (SECM) of the negative electrode, X-ray photoelectron spectroscopy (XPS) of the positive electrode, and cell level electrochemical impedance spectroscopy (EIS). Initially, cycling between 3 and 4.7 V leads to greater delivered capacity due to greater lithium extraction, accompanied by increased structural distortion, moderately higher Ni oxidation, and substantially higher Co oxidation. Continued cycling at this high voltage results in suppressed Ni and Co redox, greater structural distortion, increased levels of transition metal dissolution, higher cell impedance, and 3× greater capacity fade.

capacity fading mechanisms↗
DOE OSTI2020

A novel improved model for building energy consumption prediction based on model integration

Building energy consumption prediction plays an irreplaceable role in energy planning, management, and conservation. Constantly improving the performance of prediction models is the key to ensuring the efficient operation of energy systems. Moreover, accuracy is no longer the only factor in revealing model performance, it is more important to evaluate the model from multiple perspectives, considering the characteristics of engineering applications. Based on the idea of model integration, this paper proposes a novel improved integration model (stacking model) that can be used to forecast building energy consumption. The stacking model combines advantages of various base prediction algorithms and forms them into “meta-features” to ensure that the final model can observe datasets from different spatial and structural angles. Two cases are used to demonstrate practical engineering applications of the stacking model. A comparative analysis is performed to evaluate the prediction performance of the stacking model in contrast with existing well-known prediction models including Random Forest, Gradient Boosted Decision Tree, Extreme Gradient Boosting, Support Vector Machine, and K-Nearest Neighbor. The results indicate that the stacking method achieves better performance than other models, regarding accuracy (improvement of 9.5%–31.6% for Case A and 16.2%–49.4% for Case B), generalization (improvement of 6.7%–29.5% for Case A and 7.1%-34.6% for Case B), and robustness (improvement of 1.5%–34.1% for Case A and 1.8%–19.3% for Case B). The proposed model enriches the diversity of algorithm libraries of empirical models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

An integrated high-throughput robotic platform and active learning approach for accelerated discovery of optimal electrolyte formulations

Solubility of redox-active molecules is an important determining factor of the energy density in redox flow batteries. However, the advancement of electrolyte materials discovery has been constrained by the absence of extensive experimental solubility datasets, which are crucial for leveraging data-driven methodologies. In this study, we design and investigate a highly automated workflow that synergizes a high-throughput experimentation platform with a state-of-the-art active learning algorithm to significantly enhance the solubility of redox-active molecules in organic solvents. Our platform identifies multiple solvents that achieve a remarkable solubility threshold exceeding 6.20 M for the archetype redox-active molecule, 2,1,3-benzothiadiazole, from a comprehensive library of more than 2000 potential solvents. Significantly, our integrated strategy necessitates solubility assessments for fewer than 10% of these candidates, underscoring the efficiency of our approach. Our results also show that binary solvent mixtures, particularly those incorporating 1,4-dioxane, are instrumental in boosting the solubility of 2,1,3-benzothiadiazole. Beyond designing an efficient workflow for developing high-performance redox flow batteries, our machine learning-guided high-throughput robotic platform presents a robust and general approach for expedited discovery of functional materials.

25 ENERGY STORAGE↗
DOE OSTI2025

Loss tangent fluctuations due to two-level systems in superconducting microwave resonators

Superconducting microwave resonators are critical to quantum computing and sensing technologies. Additionally, they are common proxies for superconducting qubits when determining the effects of performance-limiting loss mechanisms such as from two-level systems (TLSs). The extraction of these loss mechanisms is often performed by measuring the internal quality factor Qi as a function of power or temperature. In this work, we investigate large temporal fluctuations of Qi at low powers over periods of 12–16 h (relative standard deviation σQi/Qi=13%). These fluctuations are ubiquitous across multiple resonators, chips, and cooldowns. We are able to attribute these fluctuations to variations in the TLS loss tangent due to two main indicators. First, measured fluctuations decrease as power and temperature increase. Second, for interleaved measurements, we observe correlations between low- and medium-power Qi fluctuations and an absence of correlations with high-power fluctuations. Agreement with the TLS loss tangent mean is obtained by performing measurements over a time span of a few hours. We hypothesize that, in addition to decoherence, due to coupling to individual near-resonant TLS, superconducting qubits are affected by these observed TLS loss tangent fluctuations.

Vallières, André [Northwestern U.; Fermilab] (ORCI↗
DOE OSTI2025

Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025

25 ENERGY STORAGE↗
DOE OSTI2023

Discovery and characterization of a selective IKZF2 glue degrader for cancer immunotherapy

Malignant tumors can evade destruction by the immune system by attracting immune-suppressive regulatory T cells (Treg) cells. The IKZF2 (Helios) transcription factor plays a crucial role in maintaining function and stability of Treg cells, and IKZF2 deficiency reduces tumor growth in mice. Here we report the discovery of NVP-DKY709, a selective molecular glue degrader of IKZF2 that spares IKZF1/3. We describe the recruitment-guided medicinal chemistry campaign leading to NVP-DKY709 that redirected the degradation selectivity of cereblon (CRBN) binders from IKZF1 toward IKZF2. Selectivity of NVP-DKY709 for IKZF2 was rationalized by analyzing the DDB1:CRBN:NVP-DKY709:IKZF2(ZF2 or ZF2-3) ternary complex X-ray structures. Exposure to NVP-DKY709 reduced the suppressive activity of human Treg cells and rescued cytokine production in exhausted T-effector cells. In vivo, treatment with NVP-DKY709 delayed tumor growth in mice with a humanized immune system and enhanced immunization responses in cynomolgus monkeys. NVP-DKY709 is being investigated in the clinic as an immune-enhancing agent for cancer immunotherapy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Global mapping of urban thermal anisotropy reveals substantial potential biases for remotely sensed urban climates

Urban thermal anisotropy (UTA) drastically biases satellite-derived urban surface temperatures and fluxes, and consequently inhibits a more comprehensive understanding of global urban climates. However, UTA patterns and associated biases in observed urban climate variables have not been investigated across an adequate number of global cities with diverse contexts; nor is it known whether there are globally measurable factors that are closely related to the UTA intensity (UTAI, quantified as the maximum difference between the nadir and off-nadir urban thermal radiation). Here we investigate the UTAI over more than 5500 cities worldwide using the moderate resolution imaging spectroradiometer (MODIS) multi-angle land surface temperature (LST) observations from 2003 to 2021. The results show that the global mean UTAI can reach 5.1, 2.7, 2.4, and 1.7 K during summer daytime, winter daytime, summer nighttime, and winter nighttime, respectively. Using nadir LST observations as a reference, our analysis reveals that UTA can lead to an underestimation of satellite-based urban surface sensible heat fluxes ( H ) by 45.4% and surface urban heat island intensity ( I s ) by 43.0% when using LST observations obtained from sensor viewing zenith angles (VZAs) of ±60°. However, practitioners can limit the biases of H and I s within ±10% by using LSTs from sensor VZAs within ±30°. We find that UTAI is closely related to urban impervious surface percentage and surface air temperature across global cities. In conclusion, these findings have implications for angular normalization of satellite-retrieved instantaneous LST observations across cities worldwide.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Quantifying Trapped Magnetic Vortex Losses in Niobium Resonators at mK Temperatures

Trapped magnetic vortices in niobium introduce microwave losses that degrade the performance of superconducting resonators. While such losses have been extensively studied above 1 K, we report here their direct quantification in the millikelvin and low-photon regime relevant to quantum devices. Using a high-quality factor 3D niobium cavity cooled through its superconducting transition in controlled magnetic fields, we isolate vortex-induced losses and find the resistive component of the sensitivity to trapped flux S to be approximately 2 nOhm/mG at 10 mK and 6 GHz. The decay rate is initially dominated by two-level system (TLS) losses from the native niobium pentoxide, with vortex-induced degradation of T1 occurring above Btrap~50 mG. In the absence of the oxide, even 10 mG of trapped flux limits performance, Q0 ~ 1010, or T1 ~350 ms, underscoring the need for stringent magnetic shielding. The resistive sensitivity, S, decreases with temperature and remains largely field-independent, whereas the reactive component, S , exhibits a maximum near 0.8 K. These behaviors are well modeled within the Coffey Clem framework in the zero-creep limit, under the assumption that vortex pinning is enhanced by thermally activated processes. Our results suggest that niobium-based transmon qubits can tolerate vortex-induced dissipation at trapped field levels up to several hundred mG, but achieving long coherence times still requires careful magnetic shielding to suppress lower-field losses from other mechanisms

Bafia, Daniel P. [Fermilab]↗
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.↗