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Conceptual design and evaluation of selected Space Station concepts: Executive summary

The results of a space station conceptual design and evaluation study are summarized. The study represented a temporary focusing. Three space station configurations are characterized for user and crew requirements, operation and safety accommodations, engineering considerations including assembly and growth, structural dynamics, communications, thermal control and power systems, as well as system cost.

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Large area QNDE inspection for airframe integrity

Quantitative Nondestructive Evaluation (QNDE) technology is being developed to provide new options for cost effective inspection of airframes. An R&D effort based on five NDE technologies is addressing questions of structural bonding assessment, corrosion detection, multisite damage detection, and fatigue characterization. The research/applications are being conducted by prioritized focussing and staging of the following technologies: (1) thermal NDE; (2) ultrasonic NDE; (3) coherent optical NDE; (4) magnetic imaging NDE; and (5) radiographic NDE. The focus here is on the most recent applications of thermal NDE technology to large area inspection of lap-joint and stiffener bonds. The approach is based on pulsed radiant heating of the airframe and measurement of the surface temperature of the structure with an infrared imager. Several advantages of the technique are that it is noncontacting, inspects one square meter area in a period of less than 2 minutes and has no difficulty inspecting typical curvatures of the fuselage. Numerical models of heat flow in these geometries are used to determine appropriate techniques for reduction of the infrared images, thereby delineating regions of disbonds. These models are also used to determine the optimum heating and measurement times for maximizing the contrast between bonded and unbonded structures. Good agreement is found between these results and experimental measurements, and a comparison of the two are presented. Also presented are results of measurements on samples with fabricated defects which show the technique is able to clearly indicate regions of disbonds. Measurements on an airframe also clearly image subsurface structure.

Winfree, William P.↗

Solar System Exploration Division Strategic Plan, volume 1. Executive summary and overview

This first document is the first of a six-volume series presenting the Solar System Exploration Division's Strategic Plan for the 10-year period FY 1994 to FY 2003. The overall strategy is characterized by five fundamental precepts: (1) execute the current program; (2) improve the vitality of the program and the planetary science community; (3) initiate innovative, small, low-cost planetary missions; (4) initiate new major and moderate missions; and (5) prepare for the next generation of missions. This Strategic Plan describes in detail our proposed approach to accomplish these goals. Volume 1 provides first an Executive Summary of highlights of each of the six volumes, and then goes on to present an overview of the plan, including a discussion of the planning context and strategic approach. Volumes 2, 3, 4, and 5 describe in detail the initiatives proposed. An integral part of each of these volumes is a set of responses to the mission selection criteria questions developed by the Space and Earth Science Advisory Committee. Volume 2, Mission From Planet Earth, describes a strategy for exploring the Moon and Mars and sets forth proposed moderate missions--Lunar Observer and a Mars lander network. Volume 3, Pluto Flyby/Neptune Orbiter, discusses our proposed major new start candidate for the FY 1994 to FY 1998 time frame. Volume 4, Discovery, describes the Near-Earth Asteroid Rendezvous, as well as other candidates for this program of low-cost planetary missions. Volume 5, Toward Other Planetary Systems, describes a major research and analysis augmentation that focuses on extrasolar planet detection and the study of planetary system processes. Finally, Volume 6 summarizes the technology program that the division has structured around these four initiatives.

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Advanced Turbine Technology Applications Project (ATTAP)

The Advanced Turbine Technologies Application Project (ATTAP) is in the fifth year of a multiyear development program to bring the automotive gas turbine engine to a state at which industry can make commercialization decisions. Activities during the past year included reference powertrain design updates, test-bed engine design and development, ceramic component design, materials and component characterization, ceramic component process development and fabrication, ceramic component rig testing, and test-bed engine fabrication and testing. Engine design and development included mechanical design, combustion system development, alternate aerodynamic flow testing, and controls development. Design activities included development of the ceramic gasifier turbine static structure, the ceramic gasifier rotor, and the ceramic power turbine rotor. Material characterization efforts included the testing and evaluation of five candidate high temperature ceramic materials. Ceramic component process development and fabrication, with the objective of approaching automotive volumes and costs, continued for the gasifier turbine rotor, gasifier turbine scroll, extruded regenerator disks, and thermal insulation. Engine and rig fabrication, testing, and development supported improvements in ceramic component technology. Total test time in 1992 amounted to 599 hours, of which 147 hours were engine testing and 452 were hot rig testing.

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Long-Term Durability of a Matrix for High-Temperature Composites Predicted

Polymer matrix composites (PMC's) are being increasingly used in applications where they are exposed for long durations to harsh environments such as elevated temperatures, moisture, oils and solvents, and thermal cycling. The exposure to these environments leads to the degradation of structures made from these materials. This also affects the useful lifetimes of these structures. Some of the more prominent aerospace applications of polymer matrix composites include engine supports and cowlings, reusable launch vehicle parts, radomes, thrust-vectoring flaps, and the thermal insulation of rocket motors. This demand has led to efforts to develop lightweight, high-strength, high-modulus materials that have upper-use temperatures over 316 C. A cooperative program involving two grants to the Massachusetts Institute of Technology and in-house work at the NASA Glenn Research Center was conducted to identify the mechanisms and the measurement of mechanical and physical properties that are necessary to formulate a mechanism-based model for predicting the lifetime of high-temperature polymer matrix composites. The polymer that was studied was PMR-15 polyimide, a leading matrix resin for use in high-temperature-resistant aerospace composite structures such as propulsion systems. The temperature range that was studied was from 125 to 316 C. The diffusion behavior of PMR-15 neat resin was characterized and modeled. Thermogravimetric analysis (TGA) was also conducted in nitrogen, oxygen, and air to provide quantitative information on thermal and oxidative degradation reactions. A new low-cost technique was developed to collect chemical degradation data for isothermal tests lasting up to 4000 hr in duration. In the temperature range studied, results indicate complex behavior that was not observed by previous TGA tests, including the presence of weight-gain reactions. These were found to be significant in the initial periods of aging from 125 to 225 C. Two types of weight loss reactions dominated at aging temperatures above 225 C. One was concentrated at the surface of the polymer and was very active at temperatures above 225 C. The second was observed to dominate in the latter stages of aging at temperatures below 260 C. This three-reaction model satisfactorily explains past findings that the degradation mechanism of PMR-15 appears to change around 316 C. It also indicates that the second weight gain mechanism is a significant factor at temperatures below 204 C. On the basis of these results, a predictive model was developed for the thermal degradation of PMR-15 at 316 C. A comparison of data generated by this model with actual experimental data is shown in the following figure.

Bowles, Kenneth J.↗

Urban Air Mobility (UAM) Market Study

The Booz Allen Team explored market size and potential barriers to Urban Air Mobility (UAM) by focusing on three potential markets – Airport Shuttle, Air Taxi, and Air Ambulance. We found that the Airport Shuttle and Air Taxi markets are viable, with a significant total available market value in the U.S. of $500 billion, for a fully unconstrained scenario. In this unconstrained best-case scenario, passengers would have the ability to access and fly a UAM at any time, from any location to any destination, without being hindered by constraints such as weather, infrastructure, or traffic volume. Significant legal and regulatory, weather, certification, public perception, and infrastructure constraints exist, which reduce the market potential for these applications to only about 0.5% of the total available market, or $2.5 billion, in the near term. However, we determined that these constraints can be addressed through ongoing intra-governmental partnerships, government and industry collaboration, strong industry commitment, and existing legal and regulatory enablers. We found that the Air Ambulance market is not a viable market if served by electric vertical takeoff and landing (eVTOL) vehicles due to technology constraints but may potentially be viable if a hybrid VTOL aircraft are utilized. The barriers and challenges we characterized in this study can be stratified according to their applicability or potential mitigation through technology as well as market maturity (Figure 1). In the near term, high cost of service will be a key economic challenge. We found potential for significant reduction in service cost through increased vehicle and component efficiency, and automation in a more mature market scenario. Weather conditions also pose a challenge to the UAM market, though there is potential for mitigation of some of these impacts through technology such as sensors enabling operations in low visibility. However, even in a mature market with advanced technology, disruptions are still likely to occur due to weather events such as thunderstorms and strong winds. High density operations will likely stress the current Air Traffic Management (ATM) system in the near term, but technology and new initiatives such as the Air Traffic Management -eXploration project (ATM-X) will enable safe and efficient integration of UAM into the National Airspace System (NAS). Current battery technology creates a barrier in the near term, especially for the Air Ambulance market, as battery weight and extensive recharging times would be needed for these operations. Advancements in battery technology, as well as use of hybrid VTOLs, could significantly reduce this barrier in the longer term. As UAM emerges as a viable mode of transportation in the near term, adverse energy and environmental impacts, particularly noise, may impact community acceptance and potentially persist as the market matures into larger-scale operations. For non-technology related challenges, we found that infrastructure constraints will create a significant barrier to UAM in the near term but could be addressed in the longer term through development and expansion of vertiports. Competition from existing modes of transportation such as ride-sharing (e.g., Lyft, Uber) and ground taxi’s pose a key barrier to UAM in the short term, which will likely evolve into competition from other emerging technologies such as autonomous cars and electric trains in the longer term. Weather events will influence other components of the operation such as passenger comfort (e.g., extreme temperatures, turbulence) and infrastructure (e.g., winter weather causing cracks and degradation in vertiports). There is also potential for these impacts to be heightened in the longer term from the increased frequency of adverse weather such as thunderstorms due to changing climatic conditions. We also found that the public has strong concerns about safety as a passenger in a piloted UAM, including “lasing” of pilots, unruly passengers, and sabotage. They would prefer that all passengers pass through a security screening process before boarding a vehicle. They would also prefer to use UAM for longer regional trips, such as flying from Washington, DC to Baltimore, MD or San Diego, CA to Los Angeles, CA. A longer term automated UAM vehicle market will face challenges due to public apprehension about automation and unmanned operations, and a preference to fly with passengers they know in an autonomous (unmanned) operational scenario.

Rohit Goyal↗

Analysis of architectures for the scientific exploration of Enceladus

In 2007, a JPL Rapid Mission Architecture (RMA) analysis team identified and evaluated a broad set of mission architecture options for a suite of scientific exploration objectives targeting the Saturnian moon Enceladus. Primary science objectives were largely focused on examination of the driving mechanisms and extent of interactions by the plumes of Enceladus recently discovered by Cassini. Investigation of the architectural trade space spanned a wide range of options, from high-energy flybys of Enceladus as a re-instrumented expansion on the Cassini mission, to more complex, multi-element combinations of Enceladus orbiters carrying multiple variants of in-situ deployable systems. Trajectory design emerged as a critical element of the mission concepts, enabling challenging missions on Atlas V and Delta IV-Heavy class launch vehicles. Various Enceladus Flagship-class mission concepts identified were analyzed and compared against several first-order figures of merit, including mass, cost, risk, mission timeline, and associated science value with respect to accomplishment of the full set of science objectives. Results are presented for these comparative analyses and the characterization of the explored trade space.

Strange, N.↗

Decision Support Tool for Risk Assessment & Maneuver Planning in Collision Avoidance

As the quantity of orbital debris continues to grow, so too does the rate of conjunction messages that suggest possible collisions between high value payloads and debris. The abundance of these conjunction messages, and eventual misses, has led to a culture of ignored alerts, and an increase in satellite operation costs as a result of the frequent need to plan resources for maneuver planning and execution. The loss of “trust” in conjunction alerts is due to the poorly characterized evolution in probability of collision (Pc) as time approaches the time of closest approach (TCA) between two objects, as well as the interpretation of Pc in the context of maneuver planning. To address these problems, and in collaboration with the NASA Conjunction Assessment Risk Analysis (CARA) program, the Industrial Sciences Group has developed a novel Maneuver Decision Support System (MDSS) to assist satellite operations in conjunction assessment and Maneuver planning. It provides a meaningful and intuitive Urgency metric for actionable maneuver decisions, based on the physical dynamics of conjunctions. It is based on a forecast of the evolution of Pc over time and represents an advance over current methods that are in use for satellite conjunction monitoring and planning. The result is to give satellite operators a validated decision support systems to plan for maneuver execution or mitigation or monitoring up to 3 days before TCA.

Decision Support Tool↗

Development of a solar-powered residential air conditioner: Screening analysis

Screening analysis aimed at the definition of an optimum configuration of a Rankine cycle solar-powered air conditioner designed for residential application were conducted. Initial studies revealed that system performance and cost were extremely sensitive to condensing temperature and to the type of condenser used in the system. Consequently, the screening analyses were concerned with the generation of parametric design data for different condenser approaches; i. e., (1) an ambient air condenser, (2) a humidified ambient air condenser (3) an evaporative condenser, and (4) a water condenser (with a cooling tower). All systems feature a high performance turbocompressor and a single refrigerant (R-11) for the power and refrigeration loops. Data were obtained by computerized methods developed to permit system characterization over a broad range of operating and design conditions. The criteria used for comparison of the candidate system approaches were (1) overall system COP (refrigeration effect/solar heat input), (2) auxiliary electric power for fans and pumps, and (3) system installed cost or cost to the user.

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Reflective Fiber Temperature Probe Based on Localized Surface Plasmon Resonance towards Low-Cost and Wireless Interrogation

Reflection fiber temperature sensors functionalized with plasmonic nanocomposite material using intensity-based modulation are demonstrated for the first time. Characteristic temperature optical response of the reflective fiber sensor is experimentally tested using Au-incorporated nanocomposite thin films deposited on the fiber tip, and theoretically validated using a thin-film-optic-based optical waveguide model. By optimizing the Au concentration in a dielectric matrix, Au nanoparticles (NP) exhibit a localized surface plasmon resonance (LSPR) absorption band in a visible wavelength that shows a temperature sensitivity ~0.025%/°C as a result of electron–electron and electron–phonon scattering of Au NP and the surrounding matrix. Detailed optical material properties of the on-fiber sensor film are characterized using scanning electron microscopy (SEM) and focused-ion beam (FIB)-assisted transmission electron microscopy (TEM). Airy’s expression of transmission and reflection using complex optical constants of layered media is used to model the reflective optical waveguide. A low-cost wireless interrogator based on a photodiode transimpedance-amplifier (TIA) circuit with a low-pass filter is designed to integrate with the sensor. The converted analog voltage is wirelessly transmitted via 2.4 GHz Serial Peripheral Interface (SPI) protocols. Feasibility is demonstrated for portable, remotely interrogated next-generation fiber optic temperature sensors with future capability for monitoring additional parameters of interest.

47 OTHER INSTRUMENTATION↗

Data for A Fluorescence-Based Transient Expression Assay for the Analysis of Upstream Open Reading Frames in Plants

Scripts for the manuscript "A fluorescence-based transient expression assay for the analysis of upstream open reading frames in plant" by Haas et al. Upstream open reading frames (uORFs) are regulatory elements present in the 5′ leaders of mRNA that can significantly impact downstream gene expression in eukaryotes. In crop engineering, editing of uORFs can provide an avenue to upregulate expression of native genes without the need to add persistent transgenic copies. Even with genome- wide methods to identify translated uORFs such as ribosome profiling, their functional characterization depends on validation through reporter gene assays and mutagenesis studies. Current screening methods for plants use luciferases or protoplasts to measure differential gene expression between wild- type and mutated transcript leaders, which requires tissue processing and/or substrate addition. Here, we present a time- and cost- efficient alternative to investigate transcript leaders by co- expression of two fluorescent proteins in Nicotiana benthamiana leaf tissue and test our assay on genes involved in photoprotection, editing of which could provide a pathway to increase CO2 assimilation during sun–shade transitions.

Gene Editing↗

Report on Alternative Devices to Pyrotechnics on Spacecraft

Pyrotechnics accomplish many functions on today's spacecraft, possessing minimum volume/weight, providing instantaneous operation on demand, and requiring little input energy. However, functional shock, safety, and overall system cost issues, combined with emergence and availability of new technologies question their continued use on space missions. Upon request from the National Aeronautics and Space Administration's (NASA) Program Management Council (PMC), Langley Research Center (LaRC) conducted a survey to identify and evaluate state-of-the-art non-explosively actuated (NEA) alternatives to pyrotechnics, identify NEA devices planned for NASA use, and investigate potential interagency cooperative efforts. In this study, over 135 organizations were contacted, including NASA field centers, Department of Defense (DOD) and other government laboratories, universities, and American and European industrial sources resulting in further detailed discussions with over half, and 18 face-to-face briefings. Unlike their single use pyrotechnic predecessors, NEA mechanisms are typically reusable or refurbishable, allowing flight of actual tested units. NEAs surveyed include spool-based devices, thermal knife, Fast Acting Shockless Separation Nut (FASSN), paraffin actuators, and shape memory alloy (SMA) devices (e.g., Frangibolt). The electro-mechanical spool, paraffin actuator and thermal knife are mature, flight proven technologies, while SMA devices have a limited flight history. There is a relationship between shock, input energy requirements, and mechanism functioning rate. Some devices (e.g., Frangibolt and spool based mechanisms) produce significant levels of functional shock. Paraffin, thermal knife, and SMA devices can provide gentle, shock-free release but cannot perform critically timed, simultaneous functions. The FASSN flywheel-nut release device possesses significant potential for reducing functional shock while activating nearly instantaneously. Specific study recommendations include: (1) development of NEA standards, specifically in areas of material characterization, functioning rates, and test methods; (2) a systems level approach to assure successful NEA technology application; and (3) further investigations into user needs, along with industry/government system-level real spacecraft cost benefit trade studies to determine NEA application foci and performance requirements. Additional survey observations reveal an industry and government desire to establish partnerships to investigate remaining unknowns and formulate NEA standards, specifically those driven by SMAs. Finally, there is increased interest and need to investigate alternative devices for such functions as stage/shroud separation and high pressure valving. This paper summarizes results of the NASA-LaRC survey of pyrotechnic alternatives. State of-the-art devices with their associated weight and cost savings are presented. Additionally, a comparison of functional shock characteristics of several devices are shown, and potentially related technology developments are highlighted.

Lucy, M. H.↗

Heat Transfer Characteristics of Particle and Air Flow Through Additively Manufactured Lattice Frame Material Based on Octet-Shape Topology

Particle-to-supercritical carbon dioxide (sCO 2 ) heat exchanger is a critical component in next-generation concentrating solar power (CSP) plants. The inherently low heat transfer between falling particles and sCO 2 imposes a challenge toward economic justification of levelized cost of electricity produced through solar energy. Introduction of integrated porous media with the walls bounding particle flow has the potential to enhance the overall particle-to-sCO 2 heat exchanger performance. Here, this paper presents an experimental study on heat transfer characterization of additively manufactured lattice frame material based on Octet-shaped unit cell with particles and air as working fluids. The lattice structures were additively manufactured in stainless steel (SS) 316L and SS420 (with 40% bronze infiltration) via Binder jetting process, where the lattice porosities were varied between 0.75 and 0.9. The mean particle diameters were varied from 266 μm to 966 μm. The effective thermal conductivity and averaged heat transfer coefficient were determined through steady-state experiments. It was found that the presence of lattice enhances the effective thermal conductivity by 2–4 times when compared to packed bed of particles alone. Furthermore, for gravity-assisted particle flow through lattice panel, significantly high convective heat transfer coefficients ranging from 200 W/m2K to 400 W/m2K were obtained for the range of particle diameters tested. The superior thermal transport properties of Octet-shape-based lattice frame for particle flow makes it a very promising candidate for particle-to-sCO 2 heat exchanger for CSP application.

14 SOLAR ENERGY↗

Detailed Characterization of Vitrinite-Rich Subbituminous and Bituminous Coals for Utilization in Carbon Fiber Precursor Production

Chemical structures of candidate coals (one subbituminous coal from the Powder River Basin and three bituminous Eastern US coals) were examined for potential low-cost carbon fiber precursor production. Here, the structural evaluation examined the carbon skeleton ( 13 C nuclear magnetic resonance (NMR) and high-resolution transmission electron microscopy (HRTEM)), the heteroatom functionality (X-ray photoelectron spectroscopy (XPS) Fourier transform infrared spectroscopy (FTIR) and NMR), the structural ordering and distribution of PAH sizes (HRTEM), and an estimation of the molecular weight distribution (laser desorption ionization mass spectrometry, LDIMS). The molecular compositional distributions were also evaluated for a mixed solvent extract (atmospheric pressure photoionization, 21 T Fourier transform ion cyclotron resonance mass spectrometry, FT-ICR MS). Significant structural differences existed between the subbituminous and bituminous coals, as expected with coalification (with the bituminous coals having a higher carbon content, lower oxygen content, higher aromaticity values, larger cluster sizes, and so forth). While the bituminous coals were similar in structure (close in rank with Blue Gem being hvAb and the rest being hvBb), structural differences were still evident. Specifically, structural similarities were evident for the average properties of Herrin and Springfield coals: same rank, similar moisture, and volatile matter yields, along with similar aromaticity and carbon and hydrogen content. However, significant structural differences were observed at the molecular level by 21 T FT-ICR MS, which showed that the Springfield coal was structurally more complex. Specifically, 21740, 16931, 30190, and 12982 unique elemental compositions were identified for the Monarch, Herrin, Springfield, and Blue Gem coals, further illustrating the complexity of the coal.

01 COAL, LIGNITE, AND PEAT↗

Na 4 Fe 1.5 Mn 1.5 (PO 4 ) 2 (P 2 O 7 ): A low-cost and earth-abundant cathode for robust sodium storage

The mixed compounds of phosphates and pyrophosphates are attractive cathodes for sodium-ion batteries (SIBs) owing to their robust open framework structure and superior diffusion dynamics. However, most reported mixed phosphate cathodes generally suffer from low operating potential. Herein, we develop a bimetallic Na 4 Fe 1.5 Mn 1.5 (PO 4 ) 2 (P 2 O 7 )/C-rGO (NFMPP/C-rGO) cathode, which possesses two working plateaus at 2.92 and 3.95 V. The obtained NFMPP/C-rGO demonstrates a stable high capacity of over 120 mAh g −1 at 0.1 C. In-situ XRD characterization discloses a solid solution reaction for the Fe 2+/3+ redox couple and a two-phase reaction for the Mn 2+/3+ redox couple. In conclusion, first-principles calculations reveal the migration of Na + in NFMPP has low barriers. This work provides a new, low-cost, earth-abundant, and stable cathode choice for practical SIBs.

Cathode materials↗

Segmentation method comparison for residual fiber length measurement across tiled microscopy images

Fiber length distribution (FLD), in part, governs mechanical properties in discontinuous fiber composites, yet manual measurement methods limit the high-throughput characterization needed for materials design optimization. This study compares deep learning segmentation approaches for automated FLD measurement in large-field microscopy, evaluating how method choice affects the microstructural descriptors used in structure-property-processing relationships. A critical challenge is that high-resolution microscopy images (10,000×10,000 pixels) must be tiled for deep learning analysis, fragmenting fibers at boundaries. We demonstrate that segmentation method proves crucial for measurement accuracy. For example, instance segmentation with Slicing Aided Hyper Inference (SAHI) preserves individual fiber integrity across tiles while semantic segmentation prioritizes speed. Comparing against manual measurement of extracted carbon fibers, YOLOv11-SAHI matched manual ground truth (238 μm weighted mean) with 40x speedup (4.5 vs 167 minutes per image). U-Net provides rapid quantification although it is at the cost of reduced accuracy due only reliably measuring stand-alone fibers. Our comparative analysis reveals that instance segmentation with SAHI better preserves length measurements while semantic segmentation prioritizes speed, providing empirical guidance for method selection. The characterization provides essential inputs for mechanical property prediction models and inverse design workflows, accelerating composite materials development cycles.

Additive manufacturing↗

Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor

Modeling the various properties of liquid water, particularly its reactivity, has been a longstanding challenge for simulation methods. Recently, ab initio simulations based on density functional theory (DFT) have come to the fore as tenable methods for calculating the properties and reactivity of water, with varying degrees of success for different exchange-correlation functionals. In particular, hybrid-GGA and meta-GGA functionals have been shown to reproduce many of the structural, dynamical, and energetic properties of water to a high degree of accuracy relative to their computational cost. Here, we show that the dual descriptor (DD) measure of nucleophilicity and electrophilicity, which is sometimes used to elucidate organic chemistry reaction mechanisms, can also be used to characterize the reactivity of DFTsimulated liquid water. The DD is especially apt for understanding the reactivity of excess electrons with water as its calculation explicitly involves adding and removing an excess electron from a reference system. We use the DD to explore the reactivity of water simulated using three different DFT functionals: the LDA functional (LDA), a hybrid-GGA functional (PBE0), and a hybrid meta- GGA functional (SCAN0). Using the DD, we show that the SCAN0 functional with the standard 25% Hartree–Fock exchange produces simulated liquid water with many regions that are far more reactive than either PBE0 or LDA. To understand the implications of these highly reactive regions, we then add a strong nucleophile in the form of an excess electron and find that although PBE0 and LDA predict stable hydrated electrons, the excess electron reacts nearly instantaneously with SCAN0 water via proton abstraction to form a hydrogen atom and hydroxide ion. We show that the DD provides the ability to not only predict whether or not liquid water will react with a hydrated electron but also which particular waters will be involved solely from analyzing pure water configurations generated with each functional. We rationalize this result in terms of the known trap-seeking behavior of injected hydrated electrons, which are able to find the most electronegative region in bulk water. These results highlight the utility of the dual descriptor as a fast and interpretable method for investigating condensed-phase reactivity with excess electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗