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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Radio Afterglow Detection and AI-driven Response (RADAR): A Federated Framework for Gravitational-wave Event Follow-up

The landmark detection of both gravitational waves (GWs) and electromagnetic (EM) radiation from the binary neutron star merger GW170817 has spurred efforts to streamline the follow-up of GW alerts in current and future observing runs of ground-based GW detectors. Within this context, the radio band of the EM spectrum presents unique challenges. Sensitive radio facilities capable of detecting the faint radio afterglow seen in GW170817, and with sufficient angular resolution, have small fields of view compared to typical GW localization areas. Additionally, theoretical models predict that the radio emission from binary neutron star mergers can evolve over weeks to years, necessitating long-term monitoring to probe the physics of the various postmerger ejecta components. These constraints, combined with limited radio observing resources, make the development of more coordinated follow-up strategies essential—especially as the next generation of GW detectors promises a dramatic increase in detection rates. Here, we present RADAR, a framework designed to address these challenges by promoting community-driven information sharing, federated data analysis, and system resilience, while integrating AI methods for both GW signal identification and radio data aggregation. We show that it is possible to preserve data rights while sharing models that can help design and/or update follow-up strategies. We demonstrate our approach through a case study of GW170817, and discuss future directions for refinement and broader application.

Gravitational waves↗
DOE OSTI2026

Enhancing the EVI-X National Framework to Address Emerging Questions on Charging Infrastructure Deployment

As national investments in EV charging infrastructure accelerate, this project advances the state-of-the-art in infrastructure analysis to better inform deployment strategies. It enhances NLR's EVI-X Suite, a set of tools supporting national network planning, local site design, and financial evaluation. These capabilities will position VTO to provide timely analysis to the DOT/DOE Joint Office, and to guide the strategic buildout of the national charging network. EVI-X development is closely coordinated with other VTO-funded efforts to ensure consistent, integrated use of key inputs and outputs, including EV adoption scenarios from TEMPO and infrastructure designs developed through EVs@Scale.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1992

Algebraic grid generation with control points

The control-point form (CPF) formulation is an algebraically defined class of coordinate transformations by means of which the interior form of the coordinates can be manipulated in the local fashion, and any boundary can be either specified or manipulated in a similar manner. Currently, the most intense activity involving CPF is with such graphic interactive codes as TurboI and TurboT, for which detailed illustrative examples are given; these have furnished experience on whose basis future interactive strategies can be developed.

Eiseman, Peter R.↗
DOE OSTI2026

Ion-Specific Precipitation of Extractants Enables Rare-Earth Separation and Wastewater Remediation from Solvent Extraction of Critical Elements

The increasing demand for rare-earth elements (REEs) necessitates sustainable recovery strategies, particularly from secondary sources, such as electronic waste. Solvent extraction is the primary industrial method for REE separation; however, the unintentional dissolution of extractants into wastewater poses serious environmental risks, leading to organic contamination and process inefficiencies. Existing wastewater treatment methods struggle to remove these persistent pollutants, underscoring the need for innovative recovery approaches. Herein, we present a ligand-mediated precipitation strategy that simultaneously recovers REEs and removes dissolved extractants from solvent extraction wastewater. We show that residual extractants in the aqueous phase can selectively bind REEs, inducing their precipitation while leaving transition metals in solution. By integrating FTIR spectroscopy, EDS, XPS, EXAFS, and SAXS, we elucidate the mechanism of ion-specific precipitation and the local coordination environment of metal ions in the precipitate. Importantly, we demonstrate that the precipitated extractants can be efficiently recovered and reused, providing a closed-loop solution that enhances sustainability. Applying this method to leachates from samarium–cobalt (Sm–Co) and neodymium–iron–boron (NdFeB) mixed magnets, we achieve highly selective REE precipitation under mild conditions, demonstrating a scalable and cost-effective pathway for REE recovery, wastewater purification, and extractant recycling. In conclusion, by integrating element-specific ligand-mediated precipitation with extractant reuse, this work offers a transformative approach to REE separation that reduces the environmental impact while improving resource efficiency.

E-waste↗
DOE OSTI2025

Correlated solvent coordinates accelerate multi-donor proton-coupled electron transfer

The rate of charge transfer within a discrete donor–acceptor (D/A) pair is well-described by semi-classical electron transfer theory, but the effects of multiple equivalent redox sites remain less understood. We report a series of ground-state intramolecular proton-coupled electron transfer (PCET) complexes designed to isolate the effects of donor number, N, while holding geometry, coupling, and driving forces constant. The [Ru(L) 3−N (OH) N ] 2+ complexes incorporate one, two, or three identical phenolic electron donors linked to Ru through rigid phenanthroline bridges (OH = 2,4-di-tert-butyl-6-(1-methyl-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol). Upon flash photolysis and oxidative quenching with methyl viologen (MV 2+ ), the transient Ru(III) oxidizes an appended phenol by PCET with the hydrogen-bonded imidazole nitrogen atom functioning as the base. The rate increased by 3.4-fold and 5.7-fold (1.7-fold and 1.9-fold after statistical correction) for two- and three-donor complexes compared to the single-donor system. The supra-statistical acceleration is attributed to a reduced effective outer sphere reorganization energy (λ m ) modeled by a partially shared solvent reaction coordinate, in which a subset of solvent dipoles is already oriented to stabilize charge from any donor. The final phenoxyl radical state is localized due to the transfer of a proton, and the recombination reaction with the viologen radical is not accelerated. These results demonstrate the effects of solvent dynamics on intramolecular PCET rates, offering a new strategy for the design of synthetic charge transfer systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

State Requirements for Electric Distribution System Planning

Utilities have conducted distribution planning since they first began building and operating electricity systems. But filing these plans for regulatory and stakeholder review is a relatively recent phenomenon. This report summarizes legislative and regulatory requirements for regulated electric utilities to file some type of distribution system plan in 20 U.S. jurisdictions. Some plans focus on expedited cost recovery for certain types of distribution system improvements; other plans focus on investments for grid modernization or distributed energy resources. Increasingly, states are adopting requirements for Integrated Distribution Plans. Such plans provide holistic grid investment strategies that address state and local policies and increasing complexity at the grid edge. The report covers the following topics for distribution system plans, highlighting advanced practices: -State goals and objectives -Procedural requirements -Forecasting loads and distributed energy resources -Hosting capacity analysis -Baseline information requirements -Grid modernization strategy -Grid needs assessment -Non-wires solutions -Reliability and resilience analyses -Stakeholder engagement -Equity -Pilots -Coordination with other planning processes The report includes links to legislation; regulatory requirements, proceedings, and orders; and filed utility plans. The U.S. Department of Energy’s Office of Electricity provided funding support.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Weakly solvating electrolytes: a solvation-centric paradigm for rechargeable metal batteries

Electrolyte design has long followed a solvation-first paradigm that prioritizes solvents capable of maximizing salt dissociation and ionic conductivity, while treating interfacial degradation and rheological limitations as secondary constraints. Although this approach has enabled significant progress in lithium-ion and sodium-ion batteries, it inherently favors solvent-dominated solvation structures that destabilize reactive metal interfaces. Weakly solvating electrolytes (WSEs) offer a fundamentally different strategy. By using solvents with intrinsically low donor strength and minimal electrostatic affinity for cations, WSEs suppress cation–solvent coordination and promote anion-rich solvation shells without relying on salt superconcentration. This shift lowers desolvation barriers, redirects interfacial decomposition pathways, and supports the formation of inorganic-rich, stable interphases. In this review, we discuss the molecular and solvation criteria that distinguish WSEs from conventional and concentrated or locally concentrated electrolyte systems, examine their implementation across different chemistries, and identify unresolved design challenges. WSEs are presented not as a niche formulation, but as a solvation-centric framework for rethinking electrolyte function in metal battery technologies.

Karbak, Mehdi [Pacific Northwest National Laborato↗
NASA NTRS2017

ISRU-Based Robotic Construction Technologies For Lunar And Martian Infrastructures

Economically viable and reliable building systems and tool sets are being sought, examined and tested for extraterrestrial infrastructure buildup. This project utilizes a unique architecture weaving the robotic building construction technology with designs for assisting rapid buildup of initial operational capability Lunar and Martian bases. The project intends to develop and test methodologies to construct certain crucial infrastructure elements in order to evaluate the merits, limitations and feasibility of adapting and using such technologies for extraterrestrial application. High priority infrastructure elements suggested by our NASA advisors to be considered include landing pads and aprons, roads, blast walls and shade walls, thermal and micrometeorite protection shields and dust-free platforms utilizing the well-known insitu resource utilization (ISRU) strategy. Current extraterrestrial settlement buildup philosophy holds that in order to minimize the materials needed to be flown in, at great transportation costs, strategies that maximize the use of locally available resources must be adopted. Tools and heavy equipment flown as cargo from Earth are proposed to build required infrastructure to support future missions and settlements on the Moon and Mars. Several unique systems including the Lunar Electric Rover, the unpressurized Chariot rover, the versatile light-weight crane and Tri-Athlete cargo transporter as well as the habitat module mockups and a new generation of spacesuits are undergoing coordinated tests at NASAs D-RATS. This project intends to draw up a detailed synergetic plan to utilize these maturing systems coupled with modern robotic fabrication technologies based primarily on 3D Printing, tailored for swift and reliable Lunar and Martian infrastructure development. This project also intends to increase astronaut safety, improve buildup performance, ameliorate dust interference and concerns, and reduce time-to-commission, all in an economic manner. The goal stated in our Phase I proposal was a high fidelity demonstration at D-RATS to be conducted at the conclusion of the Phase II study. In the course of the Phase I study, however, it became clear that such demonstration was neither possible (due to the maximum Phase II budget limitation and the cost of NASA assets and related overhead expenses to support such demonstrations), nor necessary (due to NASA's low TRL expectation of Phase II results). These important facts were revealed to us only after interacting with the NIAC administrators and meetings with potential future partners at JPL and KSC. Accordingly, it was decided by the team that in order to make best use of resources we should investigate novel directions in the adaptation of our fabrication technologies by using in-house laboratories and to produce truly useful technologies and data, and then proceed with high fidelity demonstration at a later opportunity when sufficient resources become available. Furthermore, we have recognized that in addition to our building scale 3D printing technology called Contour Crafting, variations of some of our other fabrication technologies under development are suitable for construction of infrastructure elements such as regolith based ceramic tiles and hence we have decided to include some related preliminary research in this Phase II proposal.

Extraterrestrial↗
NASA NTRSDate not supplied

Earth System Digital Twins (ESDT) Technology for NASA Earth Science

For NASA's Advanced Information Systems Technology (AIST) Program, an Earth System Digital Twin (ESDT) is defined as an interactive and integrated multidomain, multiscale, digital replica of the state and temporal evolution of Earth systems. It dynamically integrates: relevant Earth system models and simulations; other relevant models (e.g., related to the world's infrastructure); continuous and timely (including near real time and direct readout) observations (e.g., space, air, ground, over/underwater, Internet of Things (IoT), socioeconomic); long-time records; as well as analytics and artificial intelligence tools. Effective ESDTs enable users to run hypothetical scenarios to improve the understanding, prediction of and mitigation/response to Earth system processes, natural phenomena and human activities as well as their many interactions. An ESDT is a type of integrated information system that, for example, enables continuous assessment of impact from naturally occurring and/or human activities on physical and natural environments. AIST ESDT strategic goals are to: 1. Develop information system frameworks to provide continuous and accurate representations of systems as they change over time; 2. Mirror various Earth Science systems and utilize the combination of Data Analytics, Artificial Intelligence, Digital Thread, and state-of-the-art models to help predict the Earth’s response to various phenomena; 3. Provide the tools to conduct "what if" investigations that can result in actionable predictions. The AIST ESDT thrust is developing capabilities toward the development of future digital twins of the Earth or of subcomponents of the Earth. This will enable the development of an overarching framework that will integrate New Observing Strategies (NOS) to enable new observation measurements, i.e., multi-source, coordinated, dynamic and responsive to needs and requests defined by Analytic Collaborative Frameworks (ACF) that enable agile science investigations fusing and analyzing very large amounts of diverse data. NOS and ACF capabilities along with open access to various science, infrastructure and human data, interconnected modeling, data assimilation, simulations, surrogate modeling, high-performance computing and advanced visualization, will define a powerful framework that could be utilized for local, regional or global and/or thematic digital twins. This presentation will describe a general overview of the AIST ESDT vision including prior work done in the areas of NOS and ACF as well as current and upcoming ESDT projects.

Jacqueline Le Moigne↗
NASA NTRS1993

A new flux conserving Newton's method scheme for the two-dimensional, steady Navier-Stokes equations

A new numerical method is developed for the solution of the two-dimensional, steady Navier-Stokes equations. The method that is presented differs in significant ways from the established numerical methods for solving the Navier-Stokes equations. The major differences are described. First, the focus of the present method is on satisfying flux conservation in an integral formulation, rather than on simulating conservation laws in their differential form. Second, the present approach provides a unified treatment of the dependent variables and their unknown derivatives. All are treated as unknowns together to be solved for through simulating local and global flux conservation. Third, fluxes are balanced at cell interfaces without the use of interpolation or flux limiters. Fourth, flux conservation is achieved through the use of discrete regions known as conservation elements and solution elements. These elements are not the same as the standard control volumes used in the finite volume method. Fifth, the discrete approximation obtained on each solution element is a functional solution of both the integral and differential form of the Navier-Stokes equations. Finally, the method that is presented is a highly localized approach in which the coupling to nearby cells is only in one direction for each spatial coordinate, and involves only the immediately adjacent cells. A general third-order formulation for the steady, compressible Navier-Stokes equations is presented, and then a Newton's method scheme is developed for the solution of incompressible, low Reynolds number channel flow. It is shown that the Jacobian matrix is nearly block diagonal if the nonlinear system of discrete equations is arranged approximately and a proper pivoting strategy is used. Numerical results are presented for Reynolds numbers of 100, 1000, and 2000. Finally, it is shown that the present scheme can resolve the developing channel flow boundary layer using as few as six to ten cells per channel width, depending on the Reynolds number.

Scott, James R.↗
NASA NTRS2009

Finite-difference simulation and visualization of elastodynamics in time-evolving generalized curvilinear coordinates

Modeling and simulation of free and forced structural vibrations is essential to an overall structural health monitoring capability. In the various embodiments, a first principles finite-difference approach is adopted in modeling a structural subsystem such as a mechanical gear by solving elastodynamic equations in generalized curvilinear coordinates. Such a capability to generate a dynamic structural response is widely applicable in a variety of structural health monitoring systems. This capability (1) will lead to an understanding of the dynamic behavior of a structural system and hence its improved design, (2) will generate a sufficiently large space of normal and damage solutions that can be used by machine learning algorithms to detect anomalous system behavior and achieve a system design optimization and (3) will lead to an optimal sensor placement strategy, based on the identification of local stress maxima all over the domain.

Kaul, Upender K.↗
DOE OSTI2025

Development of a Multi-Robot System for Autonomous Inspection of Nuclear Waste Tank Pits

This paper introduces the overall design plan, development timeline, and preliminary progress of the Autonomous Pit Exploration System project. This project aims to develop an advanced multi-robot system for the efficient inspection of nuclear waste-storage tank pits. The project is structured into three phases: Phase 1 involves data collection and interface definition in collaboration with Hanford Site experts and university partners, focusing on tank riser geometry and hardware solutions. Phase 2 includes the selection of sensors and robot components, detailed mechanical design, and prototyping. Phase 3 integrates all components into a cohesive system managed by a master control package which also incorporates digital twin and surrogate models, and culminates in comprehensive testing and validation at a simulated tank pit at the Idaho National Laboratory. Additionally, the system’s communication design ensures coordinated operation through shared data, power, and control signals. For transportation and deployment, an electric vehicle (EV) is chosen to support the system for a full 10 h shift with better regulatory compliance for field deployment. A telescopic arm design is selected for its simple configuration and superior reach capability and controllability. Preliminary testing utilizes an educational robot to demonstrate the feasibility of splitting computational tasks between edge and cloud computers. Successful simultaneous localization and mapping (SLAM) tasks validate our distributed computing approach. More design considerations are also discussed, including radiation hardness assurance, SLAM performance, software transferability, and digital twinning strategies.

Nuclear waste management↗
DOE OSTI2026

Luminescent N-heterocyclic carbene Cu( I ) complexes with N^O chelating ligands exhibit microsecond lifetimes and photocatalytic activity

To replace precious noble metal-based photosensitizers in applications involving photoinduced charge separation, energy transfer, or photocatalysis, Cu(I) complexes are considered to be cost-effective, earth-abundant, and sustainable alternatives. An emerging and effective design principle in Cu(I) photosensitizers involves heteroleptic structures where the HOMO and LUMO are spatially separated over two different ligands. In the present work, we introduce a complementary class of heteroleptic, three-coordinate copper photosensitizers that pairs variable N^O chelating ligands (8-hydroxyquinoline and 10-hydroxybenzo[h]quinoline) with a bulky 2,6-diisopropylphenyl-substituted N-heterocyclic carbene (NHC). In this design, both frontier orbitals are localized on the same ligand, the N^O chelate, such that structural modulation of the electron-rich N^O-chelates can substantially tune the energy levels of the HOMO and LUMO, thereby controlling the photoluminescence properties. Detailed photophysical and electrochemical experiments as well as DFT calculations suggest charge-transfer transitions with intra-ligand charge transfer (ILCT) character, involving the N^O ligands. This strategy successfully produced long triplet excited-state lifetimes (up to 44 µs) in compounds that are strong photoreductants (E([Cu] + /*[Cu] as negative as −2.0 V vs. the ferrocenium/ferrocene couple). These properties allow these photosensitizers to be used as photocatalysts in various transformations of organic compounds, such as hydrogenation of substituted benzophenones, hydrodehalogenation of aryl/alkyl halides (including challenging C–Cl bond activation) and E/Z isomerization of (E)-stilbene (an example of triplet–triplet energy transfer).

Chakraborty, Soumi [University of Houston, TX (Uni↗
DOE OSTI2024

Understanding Decision-Relevant Regional Data Products: Workshop Report

A broad community of climate adaptation practitioners, stakeholders and policymakers rely on historical reconstructions and future projections of local to regional climate. To be of value to these users, climate data must be credible, salient, and authoritative (Cash et al. 2002). Namely, data must be consistent with our physical understanding of the global Earth system, must be relevant for informing the decision-making process, and must be backed by expert judgment. As more and more data products have become available, multiple challenges have emerged around the production, evaluation, selection, and use of these data products. Consequently, to ensure crucial decisions leverage the best possible historical and future physical climate data, there is a pressing need to develop a coordinated national climate data strategy that is inclusive of all relevant communities of practice.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Electronegativity-Guided Site Differentiation in High-Entropy Alloy for pH-universal Hydrogen Evolution Reactions

Enhancing the intrinsic activity of transition metal catalysts for the hydrogen evolution reaction (HER) remains a critical challenge in sustainable energy conversion. Herein, we report an electronegativity-guided site differentiation strategy in a single-phase CoNiCuMoW high-entropy alloy (HEA) via electrodeposition by incorporating high-electronegativity 4d/5d orbital transition metals (Mo, W) into the face-centered cubic (fcc) matrix (CoNiCu). The as-synthesized HEA demonstrates exceptional HER performance in all pH conditions, delivering an outstanding overpotential of 65 mV (alkaline), 28 mV (acidic), and 155 mV (neutral) at a current density of 100 mA cm−2, showing performance comparable to commercial Pt/C and has excellent long-term stability at high current density (1 A cm−2, 1000 h). X-Ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations reveal that the incorporation of Mo/W simultaneously alters the local coordination environment and induces element-dependent charge redistribution, accompanied by a system-level d-band center downshift, thereby optimizing the hydrogen binding strength across multimetallic sites. Meanwhile, oxophilic Mo/W sites lower the water dissociation energy barrier. These synergistic effects collectively enable efficient and durable pH-universal HER performance.

Wu, Yutong↗
DOE OSTI2026

Tetrel Bond-Mediated Photophysical Modulation and Fluoride Recognition in Carbazole-Organosilanes

Silicon-centered orbitals are typically regarded as electronically inert in donor–acceptor systems. Here, we show that silole-based carbazole–silane architectures can render these orbitals electronically relevant, enabling modulation of excited-state behavior and anion-responsive photophysics. Two carbazole–Dipp–silanes exhibit identical carbazole-localized LE singlet emission in solution yet diverge markedly in the solid state: one compound displays a broad long-wavelength emission band in the prompt spectrum and enhanced long-lived emission consistent with a triplet-derived excited state, likely arising from a combination of intramolecular structural locking and solid-state packing effects, whereas the more flexible analogue remains predominantly LE-emissive. Fluoride coordination further differentiates the two systems, producing ratiometric red-shifted emission in one case and fluorescence quenching in the other through a fully reversible coordination process. These results identify σ*(Si–Ar) orbitals as tunable contributors to excited-state landscapes in organosilane luminophores and suggest a broader design strategy for controlling excited-state behavior in tetrel-based photofunctional systems.

Haque, Md Hasanul↗
DOE OSTI2025

Lack of clear standards and usable comparisons of downscaled climate projections pose a roadblock for US climate discovery and adaptation

Abstract The release of global climate projections coupled with the demand for local-resolution climate-forced meteorology has prompted many research groups to downscale these projections using various statistical, dynamical, and current machine learning techniques. Such downscaled datasets are being used to plan infrastructure and other community needs over the coming decades. Faced with roughly a dozen available US downscaled datasets, many practitioners ask, ‘What are the relevant differences between datasets?’ This work highlights the difficulty of comparing downscaled datasets and illustrates ways in which datasets differ even when using identical climate model input data. We show that substantial variability in precipitation projections arises from downscaling alone and that the downscaled dataset agreement varies depending on global climate projection. This analysis emphasizes the need for greater coordination and movement toward rigorous benchmarking of downscaling strategies within the downscaling research community, à la the land-modeling community, to better quantify downscaling dataset differences, strengths, and weaknesses for practitioners.

Hartke, Samantha H. (ORCID:0000000202394723)↗
DOE OSTI2026

Custom-trained Machine-learning Interatomic Potentials: ZnCl2 Aqueous Solution

This dataset was generated using an iterative active-learning strategy implemented in the ArcaNN software package (https://github.com/arcann-chem/arcann_training) to train machine-learning interatomic potentials for aqueous ZnCl2 solutions. Each active-learning cycle consisted of three stages: training, exploration, and labeling. The initial training set combined configurations generated in this work from enhanced-sampling ab initio molecular dynamics simulations with configurations from a previously reported neural-network-potential study of aqueous ZnCl2. The enhanced-sampling ab initio molecular dynamics simulations involved Zn–Cl separation and the chloride coordination number around Zn²? as collective variables. These configurations served as the seed dataset. Subsequent active-learning cycles expanded the training set by identifying and labeling configurations that were poorly represented by the current models, thereby improving coverage of ion-association states and changes in local coordination and charge-state environments relevant to the solution free-energy landscape. For all selected configurations, single-point calculations of the total energies and atomic forces were performed within density functional theory using the CP2K Quickstep module. Reference calculations employed the revPBE-D3 and r2SCAN exchange-correlation functionals. Motivated by recent work on aqueous Zn²?, the main revPBE calculations omitted D3 dispersion contributions involving Zn²?, while retaining the D3 correction for water and chloride. For comparison, fully dispersion-corrected revPBE-D3 reference calculations were also performed, with D3 applied to all species, including Zn²?. Valence electrons were treated explicitly, while core electrons were represented using norm-conserving Goedecker–Teter–Hutter pseudopotentials. The wave functions were expanded using the mixed Gaussian-and-plane-wave scheme with TZV2P-MOLOPT basis sets for all elements and a 600 Ry auxiliary plane-wave cutoff for the electron density. Self-consistent-field convergence was accelerated using the orbital-transformation and Direct Inversion in the Iterative Subspace algorithms, with a convergence threshold of 10?6. All single-point calculations were performed in periodic orthorhombic cells. The CELL_REF keyword in CP2K was used to define a fixed reference cell with a box length of 25 Å. This treatment ensured a consistent reference for configurations extracted from NpT trajectories with fluctuating cell dimensions. The resulting DFT energies and atomic forces constitute the ground-truth labels used to train the MLIPs. The resulting MLIP was trained for aqueous ZnCl2 solutions spanning concentrations from 0 to 30 molal and a broad pH range, from strongly acidic to strongly basic conditions. Representative examples of configurations included in the MLIP training dataset are provided below. These include 1) Representative configurations from the dataset labeled at the revPBE-D3 level, with D3 dispersion interactions involving Zn2+ excluded (revPBE-wo-D3). 2) Representative configurations from the dataset labeled at the fully dispersion-corrected revPBE-D3 level, with D3 interactions applied to all species, including Zn2+ (revPBE-D3). 3) Representative configurations from the dataset labeled at the r2SCAN level of theory (r2SCAN).

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗