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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Characterizing the Velocity Anisotropy of the Milky Way’s Stellar Halo

Abstract Modeling the Milky Way stellar halo requires well-determined density and velocity anisotropy profiles. However, it has been challenging to gather a large sample of stars with six-dimensional data that extend beyond 40 kpc to map the outer halo. Our work investigates the velocity anisotropy in the Milky Way stellar halo with more than 10,000 blue horizontal-branch stars, combining Gaia astrometric data and spectroscopic data from SEGUE, DESI, and LAMOST. This large sample allows us to obtain a detailed profile of up to ∼50 kpc. Radial velocities are predominant in the inner halo (<30 kpc), and the anisotropy presents a smooth decrease before rapidly dropping to negative values, becoming dominated by tangential dispersion velocities. Removing the main known accreted structures of the Milky Way makes the anisotropy profile radially dominated at all radii. Our profile clearly shows an increase in the anisotropy from the center of the Galaxy, in accordance to the simulations. We also investigate the correlation of anisotropy with metallicity and with color. The lack of correlation between metallicity and anisotropy in our clean sample reinforces that this relation is driven by merger events. The initial exploration with color indicates a relation between kinematics and age, showing that older stars are dynamically colder and present less radial orbits than younger stars in the inner halo.

Barbosa, F. O. [Universidade de São Paulo] (ORCID:↗
NASA NTRSDate not supplied

Ultrashort Pulsed Laser Treatment: A Novel Sterilization Method for Planetary Protection

Introduction: On missions seeking signs of potential life elsewhere in the solar system, we have an obligation not to bring our own Earthly life with us. Reducing the bioburden (number of living microbes) on spacecraft is therefore required by the COSPAR Policy on Planetary Protection to target bodies that are of interest for understanding the origins of life (such as Mars). The method of spacecraft sterilization predominantly used by NASA is Heat Microbial Reduction, which is typically incompatible with heat-sensitive components such as optics and electronics, and is expensive and time-consuming. Here, we present preliminary results on a novel method for spacecraft hardware sterilization: high-intensity ultrashort (femtosecond) pulsed laser illumination. Femtosecond lasers use extremely high photon fluxes (10^29 photons/sec*cm^2, ~0.03 J/cm^2) in extremely short pulses, which can inactivate even stress-tolerant microbial spores with minimal damage to the spacecraft surface. This rapid sterilization technique could be carried out in situ in a spacecraft assembly clean room using high-speed surface scanning, saving critical time and resources. It also can potentially remove or reduce debris from inactivated cells and spores. Methods: To develop optimal laser processing parameters for inactivating planetary protection-relevant organisms on metal surfaces, we inoculated 1-cm^2 mirror-polished aluminum coupons with Bacillus subtilis spores (2x10^5 spores/coupon) and tested the effect of several parameters, including pulse count and fluence. Sterilization effectiveness was measured by recovering spores using a PVA (polyvinyl acetate) peel and conducting serial dilution and plating for colony-forming units (CFUs). Results: Our results show that pulse count and fluence both affect sterilization effectiveness and that within a certain pulse count range, increasing fluence increases effectiveness. We have demonstrated the ability to reduce viable microbial counts by at least 10^-4. Future work will include testing higher abundances and different species of microorganisms, effectiveness on complex surfaces, compatibility with sensitive surfaces, and quantification of cell debris removal. Femtosecond pulsed laser illumination has the potential to provide dramatic savings in both cost and schedule over current methods of bioburden reduction to prevent forward contamination. It may also have the potential for use in surface sterilization of returned samples to prevent back contamination.

Planetary Protection; Lasers; Sterilization; Bacil↗
DOE OSTI2021

Phase-enabled metal-organic framework homojunction for highly selective CO 2 photoreduction

Conversion of clean solar energy to chemical fuels is one of the promising and up-and-coming applications of metal–organic frameworks. However, fast recombination of photogenerated charge carriers in these frameworks remains the most significant limitation for their photocatalytic application. Although the construction of homojunctions is a promising solution, it remains very challenging to synthesize them. Herein, we report a well-defined hierarchical homojunction based on metal–organic frameworks via a facile one-pot synthesis route directed by hollow transition metal nanoparticles. The homojunction is enabled by two concentric stacked nanoplates with slightly different crystal phases. The enhanced charge separation in the homojunction was visualized by in-situ surface photovoltage microscopy. Moreover, the as-prepared nanostacks displayed a visible-light-driven carbon dioxide reduction with very high carbon monooxide selectivity, and excellent stability. Our work provides a powerful platform to synthesize capable metal–organic framework complexes and sheds light on the hierarchical structure-function relationships of metal–organic frameworks.

14 SOLAR ENERGY↗
DOE OSTI2024

Wake Effects in Lower Carbon Future Scenarios

In August 2022, the U.S. Congress passed the Inflation Reduction Act (IRA), which intended to accelerate U.S. decarbonization, clean energy manufacturing, and deployment of new power and end-use technologies. The National Renewable Energy Laboratory has examined possible scenarios for growth by 2050 resulting from the IRA and other emissions reduction drivers and defined several possible scenarios for large-scale wind deployment. These scenarios incorporate large clusters of turbines operating as wind farms grouped around existing or likely transmission lines which will result in wind farm wakes. Using a numerical weather prediction (NWP) model, we assess these wake effects in a domain in the U. S. Southern Great Plains for a representative year with four scenarios in order to validate the simulations, estimate the internal wake impact, and quantify the cluster wake effect. Herein, we present a validation of the ”no wind farm” scenario and quantify the internal waking effect for the ”ONE” wind farm scenario. Future work will use the “MID” scenario (more than 8000 turbines) and the “HI” scenario (more than 16,000 turbines) to quantify the effect of cluster wakes or inter-farm wakes on power production.

17 WIND ENERGY↗
DOE OSTI2020

Development of a Regulatory Strategy for Post Operational Clean Out Activities at Sellafield Limited Nuclear Licensed Site - 20273

The Thermal Oxide Reprocessing Plant (THORP) at the Sellafield nuclear licensed site carried out its final commercial shear of spent nuclear fuel in November 2018, since when the facility has undergone rundown prior to cessation of operations. The Magnox Reprocessing Facility (MRF) is also due to cease operating, around the end of 2020. Following the cessation of spent fuel reprocessing, the facilities and supporting infrastructure will transition into Post Operational Clean Out (POCO), which will become an increasingly significant portion of Sellafield Limited's (SL) activities. POCO is defined as the set of activities undertaken directly after a nuclear facility comes to the end of its operational life, in order to place the plant in a suitable state for the subsequent decommissioning steps. The decommissioning strategy at SL is for deferred dismantling of these facilities, which will be subject to a period of Surveillance and Maintenance (S and M) following completion of POCO. This paper outlines the development and implementation of a regulatory strategy for POCO activities at the Sellafield site by the Office for Nuclear Regulation (ONR), the independent nuclear safety, transport and security regulator in the United Kingdom. The paper also describes how this regulatory strategy is applied to nuclear installations undergoing transition into POCO and subsequent decommissioning. ONR works jointly with the Environment Agency, as the environmental regulators in England, to ensure that matters relevant to them have been duly considered. In developing a regulatory strategy, ONR has taken a site-wide approach, moving away from regulation on a facility-by-facility basis, to promote consistency, as well as maximising efficiency and effectiveness. The aim of this integrated approach was to prevent complications during future decommissioning and dismantling that have been experienced previously at similar facilities in France. The strategy recognised that once reprocessing operations are concluded, the hazard present will be reduced significantly, which provides the opportunity for ONR to consider how best to deliver a proportionate approach to regulatory interventions. Once POCO has been completed and the facility has transitioned into a period of S and M, the scale and frequency of ONR's interventions will reduce, commensurate with the safety case covering the remaining hazard and activities associated with maintaining the facility prior to final decommissioning. This approach allows ONR to consider risks holistically, considering the full life cycle of the facility and by taking due account of the interdependencies between facilities across the site. The strategy also aligns with existing regulation of high hazard and risk reduction activities, which remain ONR's top priority. As SL progresses with POCO activities in THORP and across the rest of the site, ONR will review its regulatory strategy to ensure that the intended safety benefits are realised. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Impacts to FeRAM design arising from interfacial dielectric layers and wake up modulation in ferroelectric hafnium zirconium oxide

As ferroelectric hafnium zirconium oxide (HZO) becomes more widely utilized in ferroelectric microelectronics, integration impacts of intentional and non-intentional dielectric interfaces and their effects upon the ferroelectric film wake up and circuit parameters become important to understand. In this work, the effect of the addition of a linear dielectric aluminum oxide, Al 2 O 3 , below a ferroelectric Hf 0.58 Zr 0.42 O 2 film in a capacitor structure for FeRAM applications with NbN electrodes was measured. Depolarization fields resulting from the linear dielectric is observed to induce a reduction of the remanent polarization of the ferroelectric. Addition of the aluminum oxide also impacts the wake up of the HZO with respect to the cycling voltage applied. Intricately linked to the design of a FeRAM 1C/1T cell, the metal-ferroelectric-insulator-metal (MFIM) devices are observed to significantly shift charge related to the read states based on aluminum oxide thickness and wake up cycling voltage. As a result, a 33% reduction in the separation of read states is measured, which complicates how a memory cell is designed and illustrates the importance of clean interfaces in devices.

30 DIRECT ENERGY CONVERSION↗
NASA NTRSDate not supplied

Compressive Sensing Based Data Acquisition Architecture for Transient Stellar Events in Crowded Star Fields

Compressive sensing is a mathematical technique for simultaneous data acquisition and compression. In this work, we show a CS based architecture for acquiring and reconstructing transient stellar events. This architecture reconstructs a differenced image itself, eliminating the need for any sparse domain transforms, otherwise required for traditional CS reconstruction. The resulting reconstructed differenced image is of critical importance as the information required for generating a time-series photometric light curve is obtained only from a differenced image. Hence, reconstructing a crowded star spatial image, followed by differencing is wasteful. This architecture eliminates the need to 1.) transform an image to a sparse domain, 2.) Reconstruct a dense field, and then apply differencing on the image to obtain the image of critical value. We study the case of microlensing to depict a star source experiencing magnification in time. Our results show that this architecture is able to reconstruct star source magnitudes with magnification factors greater than 1 for clean images with error less than 2% using only 10% of the Nyquist rate samples.

Asmita Korde-Patel↗
DOE OSTI2022

Porous materials for hydrogen storage

Hydrogen is a clean energy carrier and a promising candidate to realize carbon-neutral systems for a sustainable future because the combustion of hydrogen produces only water. The large-scale implementation of hydrogen, particularly in zero-emission hydrogen-powered fuel-cell automobiles, requires efficient hydrogen storage systems; however, the current on-board hydrogen storage technologies mainly rely on costly and potentially unsafe high-pressure compression strategies that reach pressures of up to 700 bar. Recently, solid-state porous materials, such as metal-organic frameworks, have emerged as sorbents that can conceivably store comparable amounts of hydrogen in a safer and more efficient manner relative to the current high-pressure storage technologies. Here this review summarizes the current progress on the development of state-of-the-art porous materials and their composites for hydrogen storage. We hope this work will inspire efforts toward creating next-generation hydrogen storage materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Novel Zwitterionic Chromatography to Separate Lithium from Unconventional Resources

Since lithium (Li) is a key element for clean energy technologies, the global lithium demand is anticipated to increase rapidly. As a result, efficient lithium extraction technologies that allow the exploitation of unconventional lithium resources, such as geothermal brines and inland brine streams, are essentially needed to meet the Li demand and keep supply chains stable. However, because of low Li concentration, low ratio of Li/Mg or Li/Ca, and complex feed compositions in these feedstocks, using conventional hydrometallurgy or current Direct Lithium Extraction (DLE) processes are often chemical-intensive, requiring substantial amounts of reagent chemicals to recover Li at scale, resulting in large chemical footprints. Therefore, we developed a novel Zwitterionic Chromatography (ZIC) process to separate Li from these resources. Because Li can be partitioned from divalent salts on ZIC under water elution without using chemicals, exploiting the unconventional resources via a ZIC approach can be environmentally benign and sustainable. In this work, we will present the development of the ZIC process for DLE applications. Simulation studies for the Li separation mechanism in ZIC and the demonstration of a continuous ZIC process to separate Li from domestic inland brine and mining wastewater will be presented. Finally, the chemical and energy footprints of ZIC in comparison to other DLE processes will be discussed.

09 BIOMASS FUELS↗
DOE OSTI2023

HarDWR - Harmonized Water Rights Records

For a detailed description of the database of which this record is only one part, please see the HarDWR meta-record. Here we present a new dataset of western U.S. water rights records. This dataset provides consistent unique identifiers for each spatial unit of water management across the domain, unique identifiers for each water right record, and a consistent categorization scheme that puts each water right record into one of 7 broad use categories. These data were instrumental in conducting a study of the multi-sector dynamics of intersectoral water allocation changes through water markets (Grogan et al., in review). Specifically, the data were formatted for use as input to a process-based hydrologic model, WBM, with a water rights module (Grogan et al., in review). While this specific study motivated the development of the database presented here, U.S. west water management is a rich area of study (e.g., Anderson and Woosly, 2005; Tidwell, 2014; Null and Prudencio, 2016; Carney et al, 2021) so releasing this database publicly with documentation and usage notes will enable other researchers to do further work on water management in the U.S. west. The raw downloaded data for each state is described in Lisk et al. (in review), as well as here. The dataset is a collection of objects stored within an RDate file, stateWaterRightsHarmonized.RData. Each object either describes how one should interact with the other objects, or contains the harmonized water rights data. Here is each object described in detail: states: A character vector containing the state names for those states in which data was collected for. More importantly, the index of the state name is also the index in which that state's data can be found in the various following list objects. For example, if California is the third index in this object, the data for California will also be in the third index for each accompanying list. rightsByState_ground: A list of data frames with the cleaned ground water rights collected from each state. The column headers for each data frame are: waterRightID - The unique identifying ID of the water right, the same identifier as its state uses. basinNum - The alpha-numeric identifier of the WMA the record belongs to. priorityDate - The priority date associated with the right. allocatedFlow - The maximum flow of the allocation in cubic feet per second (ft3s-1). source - Whether the right is for surface water or groundwater. origWaterUse - The original stated water use from the state. waterUse - The water use category under the unified use categories established here. rightsByState_surface: A list of the cleaned surface water rights collected from each state. See rightsByState_ground for more details on how the data is formatted. fullRightsRecs: A list of the combined groundwater and surface water records for each state. Essentially, these lists are the merging of rightsByState_ground and rightsByState_surface by state. See rightsByState_ground for more details on how the data is formatted. projProj: The spatial projection used for map creation in the beginning of the project. Specifically, the World Geodetic System (WGS84) as a coordinate reference system (CRS) string in PROJ.4 format. wmaStateLabel: The name and/or abbreviation for what each state legally calls their WMAs. h2oUseByState: A list of spatial polygon data frames which contain the area(s) in which each water right is claimed to be used. It should be noted that not all water right records have a listed area(s) of use in this object. Currently, only Idaho and Washington provided valid data to be included in this object. h2oDivByState: A list of spatial points data frames which identifies the location of the Point of Diversion for the state's water rights. It should be noted that not all water right records have a listed Point of Diversion in this object. spatialWMAByState: A list of spatial polygon data frames which contain the spatial WMA boundaries for each state. The only data contained within the table are identifiers for each polygon. It is worth reiterating that Arizona is the only state in which the surface and groundwater WMA boundaries are not the same. wmaIDByState: A list which contains the unique ID values of the WMAs for each state. plottingDim: A character vector used to inform mapping functions for internal map making. Each state is classified as either "tall" or "wide", to maximize space on a typical 8x11 page.

Economics↗
NASA NTRS1992

Rhenium in seawater - Confirmation of generally conservative behavior

A depth profile of the concentration of Re was measured in the Pacific Ocean using a technique developed for the clean chemical separation and the precise measurement of Re by isotope dilution and negative thermal ionization mass spectrometry (ID-NTIMS). We obtain a narrow range for Re from 7.20 +/- 0.03 to 7.38 +/- 0.03 ng/kg for depths between 45 m and 4700 m. This demonstrates that Re is relatively well mixed throughout the water column and confirms the theoretical prediction that the behavior of Re in the oceans is conservative. When examined in detail, both salinity and the concentration of Re increase by approximately 1.5 percent between 400 and 4700 m, a correlation consistent with conservative behavior. However, Re appears to be depleted relative to salinity by 1.0-1.5 percent at 100 m, and enriched by approximately 4 percent at the surface. These observations suggest a minor level of Re scavenging in near surface waters, and an input of Re to the ocean surface. This work demonstrates the utility of geochemical investigations of certain trace elements not previously been amenable to detailed study.

Anbar, A. D.↗
DOE OSTI2023

Geospatial mapping of distribution grid with machine learning and publicly-accessible multi-modal data

Abstract Detailed and location-aware distribution grid information is a prerequisite for various power system applications such as renewable energy integration, wildfire risk assessment, and infrastructure planning. However, a generalizable and scalable approach to obtain such information is still lacking. In this work, we develop a machine-learning-based framework to map both overhead and underground distribution grids using widely-available multi-modal data including street view images, road networks, and building maps. Benchmarked against the utility-owned distribution grid map in California, our framework achieves > 80% precision and recall on average in the geospatial mapping of grids. The framework developed with the California data can be transferred to Sub-Saharan Africa and maintain the same level of precision without fine-tuning, demonstrating its generalizability. Furthermore, our framework achieves a R 2 of 0.63 in measuring the fraction of underground power lines at the aggregate level for estimating grid exposure to wildfires. We offer the framework as an open tool for mapping and analyzing distribution grids solely based on publicly-accessible data to support the construction and maintenance of reliable and clean energy systems around the world.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2007

Optomechanical Design and Analysis Considerations on the Lunar Orbiter Laser Altimeter

This paper presents the mechanical design and analysis work completed on the Lunar Orbiter Laser Altimeter (LOLA). LOLA is one of six instruments on the Lunar Reconnaissance Orbiter (LRO), scheduled to launch in 2008. LOLA's main objective is to produce a high-resolution global lunar topographic model to aid in safe landings and enhance surface mobility in future exploration missions. LOLA will also look for evidence of ice water in the permanently shadowed regions around the lunar poles. Beryllium was chosen as the primary material for the LOLA Optical Transmitter Assembly to take advantage of the material's low mass density for light weight optical instrument design and for CTE matching of the refractive optical components. In addition, the thermal conductivity and specific heat of beryllium minimizes thermal gradients and thermal excursions. Special consideration must be made for the planning and preparation to fabricate beryllium components, as well as the preparation and cleaning of the components for gold plating. Assembly challenges include handling, precision cleaning and integration and testing. Structural analysis considerations include following General Environmental Verification Specification (GEVS) guidelines for GSFC payloads. The GEVS random environment for LOLA has an acceptance level of 10.0 Grms, which was analyzed for higher frequency transients. The low frequency transients were analyzed using a Mass Acceleration Curve to obtain an equivalent static loading. In addition, Structural-Thermal-Optical analysis, commonly referred to as STOP analysis, was completed to predict optical performance under the instrument's operational thermal environment. This included stress and distortion analysis on the receiver telescope lens.

Schmidt. Stephen↗
NASA NTRSDate not supplied

Compressive Sensing Based Data Acquisition Architecture for Transient Stellar Events in Crowded Star Fields

Compressive sensing is a mathematical technique for simultaneous data acquisition and compression. In this work, we show a CS based architecture for acquiring and reconstructing transient stellar events. This architecture recon-structs a differenced image itself, eliminating the need for any sparse domain transforms, otherwise required for traditional CS reconstruction. The resulting reconstructed differenced image is of critical importance as the information required for generating a time-series photometric light curve is obtained only from a differenced image. Hence, reconstructing a crowded star spatial image, followed by differencing is wasteful. This architecture eliminates the need to 1.) transform an image to a sparse domain, 2.) Reconstruct a dense field, and then apply differencing on the image to obtain the image of critical value. We study the case of microlensing to depict a star source experiencing magnification in time. Our results show that this architecture is able to reconstruct star source magnitudes with magnification factors greater than 1 for clean images with error less than 2% using only 10% of the Nyquist rate samples.

Compressive Sensing, Data acquisition, Image diffe↗
NASA NTRSDate not supplied

Compressive Sensing Based Data Acquisition Architecture for Transient Stellar Events in Crowded Star Fields

Compressive sensing is a mathematical technique for simultaneous data acquisition and compression. In this work, we show a CS based architecture for acquiring and reconstructing transient stellar events. This architecture recon-structs a differenced image itself, eliminating the need for any sparse domain transforms, otherwise required for traditional CS reconstruction. The resulting reconstructed differenced image is of critical importance as the information required for generating a time-series photometric light curve is obtained only from a differenced image. Hence, reconstructing a crowded star spatial image, followed by differencing is wasteful. This architecture eliminates the need to 1.) transform an image to a sparse domain, 2.) Reconstruct a dense field, and then apply differencing on the image to obtain the image of critical value. We study the case of microlensing to depict a star source experiencing magnification in time. Our results show that this architecture is able to reconstruct star source magnitudes with magnification factors greater than 1 for clean images with error less than 2% using only 10% of the Nyquist rate samples.

Asmita Korde-patel↗
DOE OSTI2022

Methane Catalytic Pyrolysis by Microwave and Thermal Heating over Carbon Nanotube-Supported Catalysts: Productivity, Kinetics, and Energy Efficiency

Methane catalytic pyrolysis, which is the reaction to produce hydrogen and carbon without emitting CO 2 , represents an approach for decarbonization using natural gas as an energy resource. In this work, the endothermic pyrolysis reaction was carried out under two heating scenarios: convective thermal heating and microwave-driven irradiative heating. The pyrolysis reaction was conducted at 550-600 °C over carbon nanotube-supported Ni-Pd and Ni-Cu catalysts. On both catalysts, an enhanced methane conversion rate was observed under microwave irradiation. The enhanced catalytic activity was hypothetically caused by the presence of free electrons in the carbon atoms within CNT that enabled the CNT support to absorb microwave energy effectively and to be heated efficiently by microwave. The microwave catalytic pyrolysis has shown improvement in kinetics, where the apparent activation energy dropped from 45.5 kJ/mol under conventional convective heating to 24.8 kJ/mol under microwave irradiation. When the methane conversion rate is increased by 37 %, the microwave power consumption only changed by 10.8 %. The research demonstrated the potential of transforming natural gas to clean hydrogen and value-added carbon in a more energy-efficient way. Process simulation and techno-economic analysis showed that potentially hydrogen minimum selling price of about $1 /kg H 2 could be achieved.

03 NATURAL GAS↗
DOE OSTI2025

Tightest Mixed-Integer Programming Formulations for Quadratic SCUC Optimization

In this project, we developed new, tighter Mixed-Integer Programming (MIP) formulations for the combined Alternating Current (AC) Security-Constrained Unit Commitment (SCUC) and Security-Constrained Optimal Power Flow (SCOPF). The work addresses a critical challenge in power system operations: efficiently determining which generation units to commit and how to optimally dispatch them while maintaining network reliability constraints for both normal and contingency scenarios. Our efforts: 1. Advance the Understanding of SCUC/SCOPF Modeling: By introducing tighter MIP formulations and leveraging cutting-edge optimization tools (Julia/JuMP, PowerModels.jl), this project has pushed forward the state of the art in efficient power systems scheduling. 2. Enhance Technical and Economic Feasibility: The methods developed provide more accurate and potentially faster solutions to large-scale, realistic scheduling and dispatch problems in electric power systems, which can translate into improved reliability and potentially lower costs for grid operations. 3. Benefit to the Public: Greater efficiency in power system operations leads to cost savings for utilities and end-users. Improved reliability and integration of advanced modeling approaches can facilitate the adoption of clean energy resources and better accommodate uncertainties in renewable generation. Because this technology could impact bulk power markets and reliability, these innovations have far-reaching public benefits in terms of cost savings, reliability, and sustainability.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Understanding Adsorption and Reactions at Aqueous Oxide Interfaces with Neural Network Potential Molecular Dynamics

Chemical processes at metal oxide−water interfaces are of central importance in geochemistry, biology, and energy technologies. A better understanding of these processes would allow us to make a significant step toward optimizing and controlling them, which could in turn lead to broader impacts. Computational modeling is indispensable to accomplishing this task because complexity and disorder often make it difficult to extract atomistic information from experiments. Balancing computational cost and accuracy, simulation schemes based on efficient machine learning representations of the potential energy surface (PES) predicted by ab initio calculations have become increasingly popular over the past decade. In particular, several studies have demonstrated the ability of machine learning models to accurately reproduce the complex ab initio PESs of aqueous oxide interfaces, allowing simulations of systems and processes that are not accessible with ab initio methods. In this Account, we review our recent efforts to understand adsorption processes and reactions at aqueous oxide interfaces using deep potential molecular dynamics (DPMD), a simulation scheme employing deep neural networks (DNNs), which has proven to be quite successful in accurately describing many different systems in the condensed phase. After summarizing the DPMD methodology, we first review our work on the acid−base chemistry of oxide surfaces in contact with water, a fundamental characteristic that controls proton transfer and surface charge at the interface. We focus on the aqueous interface of rutile IrO 2 , an oxide material thus far considered the best catalyst for the oxygen evolution reaction (OER). We show that this interface is characterized by a large fraction of dissociated water and a strong Brønsted acidity of the surface sites, in good agreement with the experimentally measured value of the point of zero proton charge. In our second example, we investigate how the adsorption of organic species from ambient air or water affects the structure and wettability of the aqueous interfaces of TiO 2 , a prototypical photocatalytic material. This is a question that is relevant to understanding the UV-induced hydrophilicity of TiO 2 surfaces, a property at the basis of self-cleaning windows and related applications. Specifically focusing on formic and acetic acids, the two most common atmospheric organic acids, our simulations reveal that these acids control the wettability of TiO 2 largely through acid−base chemistry at the interface rather than chemisorption on the oxide surface, a finding that could help improve the design of self-cleaning surfaces and photocatalytic devices. Finally, we review our recent study of methanol at TiO 2 −water interfaces, a system whose interest is largely motivated by the role of methanol in enhancing photocatalytic hydrogen evolution on TiO 2 . Our simulations provide mechanistic insights into the coupled roles of the organic adsorbate and water at the TiO 2 interface, with implications for how methanol enhances the activity of H 2 evolution.

adsorption↗