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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Rewiring the unfolded protein response for plant growth recovery after stress

The unfolded protein response (UPR) is a highly coordinated signaling network that alleviates endoplasmic reticulum (ER) stress, a condition induced by diverse environmental challenges in plants. Over the past two decades, substantial progress has been made in elucidating the genetic and molecular mechanisms of ER stress sensing and signal transduction in plants, largely through studies in the model plant Arabidopsis thaliana . These advances have established the UPR as a central regulator of proteostasis and underscored its broader relevance to plant growth and development and crop productivity under stress conditions. Despite this progress, critical knowledge gaps remain, particularly concerning the downstream biological processes required for growth recovery once ER stress has subsided and how these processes are coordinated by UPR regulators. Recent systems-level and integrative studies have begun to reveal critical roles of UPR signaling in pathways governing growth re-establishment and homeostasis of nutrient allocation and energy metabolism. In this review, we highlight recent findings on the functional roles of the plant UPR in recovery from ER stress, with a focus on mechanisms mediated by UPR regulators and downstream biological pathways that enable the transition from stress mitigation to growth restoration. Although this research area is still emerging, accumulating evidence supports a model in which the UPR functions as a dynamic regulatory network that actively coordinates post-stress physiological recovery to support plant fitness.

ER stress↗
DOE OSTI2023

Planar, curved and twisted molecular nanographenes: Reduction-induced alkali metal coordination

Planar and curved polycyclic aromatic hydrocarbons (PAHs) attract significant attention as molecular models of fullerenes, carbon nanotubes, and graphene, thus stimulating broad investigation of chemical reactivity and materials applications of designed nanocarbon π-systems. Non-planar molecular nanographenes (NGs) recently emerge as advanced anode materials in energy storage, showing high reduction limits and enhanced alkali metal intercalation levels. However, the lack of direct structure–property correlations in such complex hybrid systems impedes their further development and utilization. With a focus on alkali-metal-induced reduction of selected PAHs, we herein review original metal binding and intercalation trends, site specific coordination, and distinct carbon framework responses to stepwise electron uptake. Small planar graphene fragments, like triphenylene and coronene, are compared to π-expanded hexabenzocoronenes, followed by the discussion of bowl-shaped corannulene, sumanene and other carbon bowls, as well as bent, warped, and twisted molecular nanographenes. The effect of size, symmetry, and framework topology along with the structural deformation of carbon backbones upon reduction are analyzed, using recent crystallographic examples of alkali-metal intercalated products. In conclusion, the revealed insights into the structures, binding, and metal intercalation in molecular nanographenes should stimulate their future applications as new functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The absence of ray-effects in the discrete ordinate solution to the transport equation in spherical coordinates in multi-dimensions

The streaming operator of the transport equation is derived for spherical coordinates by starting from Newton’s second law for a free particle expressed in spherical coordinates. We shall show that the partial derivatives with respect to the velocity variables of the particle, which are absent in the Cartesian coordinate formulation of the transport equation, arise in the spherical coordinate formulation of the transport equation in response to the centrifugal force which prevents a free particle from ‘falling into the origin’ of the coordinate system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Facets of hydro power and future trends in a Nordic Context

Hydropower technologies bolster high penetration of variable renewable energies (VREs) in the net zero emissions scenarios. Nevertheless, there are various challenges to meeting the ambitious goal, such as stability, reliability, resiliency, security, lack of reactive power, voltage support and inertia, large-scale storage deployment and coordination, interconnectedness, demand-side response, higher thermal cycles with increased start/stops, and inadequate Levelized Cost of Energy (LCOE) for system-wise VRE integration and profitability. This survey conducts a bottom-up analysis to unveil the opportunities to utilize hydropower facilities and disentangle the nested problem for intertwining design features, control algorithms, operation, optimization approaches, incentives, services, and market mechanisms using a three-pillar framework perspective: grid owners, power producers, and machine designers. The survey identified emerging trends in real-time and capacity markets, flexible power systems, and enhanced grid capabilities, including advanced voltage support and updated grid codes. These developments present significant opportunities for hydropower, such as achieving super-flexibility through hybridization, expanded reactive power capabilities, and advanced operational modes like a synchronous condenser and power adequator functionalities. These opportunities require novel design philosophies — including new winding, stator, and rotor configurations, optimized ventilation, and active cooling systems — to enhance performance under stressed grid and climate conditions. Finally, integrating climate and energy models for multi-basin optimization with finer spatial and temporal granularity enhances the planning accuracy for water management of hydropower while addressing environmental challenges. The review delivers helpful prospective suggestions and tools that would serve researchers, power engineers, and stakeholders in making decisions about hydropower technologies and services in 2050 and beyond.

13 HYDRO ENERGY↗
DOE OSTI2020

Human XPG nuclease structure, assembly, and activities with insights for neurodegeneration and cancer from pathogenic mutations

Xeroderma pigmentosum group G (XPG) protein is both a functional partner in multiple DNA damage responses (DDR) and a pathway coordinator and structure-specific endonuclease in nucleotide excision repair (NER). Different mutations in the XPG gene ERCC5 lead to either of two distinct human diseases: Cancer-prone xeroderma pigmentosum (XP-G) or the fatal neurodevelopmental disorder Cockayne syndrome (XP-G/CS). To address the enigmatic structural mechanism for these differing disease phenotypes and for XPG’s role in multiple DDRs, here we determined the crystal structure of human XPG catalytic domain (XPGcat), revealing XPG-specific features for its activities and regulation. Furthermore, XPG DNA binding elements conserved with FEN1 superfamily members enable insights on DNA interactions. Notably, all but one of the known pathogenic point mutations map to XPGcat, and both XP-G and XP-G/CS mutations destabilize XPG and reduce its cellular protein levels. Mapping the distinct mutation classes provides structure-based predictions for disease phenotypes: Residues mutated in XP-G are positioned to reduce local stability and NER activity, whereas residues mutated in XP-G/CS have implied long-range structural defects that would likely disrupt stability of the whole protein, and thus interfere with its functional interactions. Combined data from crystallography, biochemistry, small angle X-ray scattering, and electron microscopy unveil an XPG homodimer that binds, unstacks, and sculpts duplex DNA at internal unpaired regions (bubbles) into strongly bent structures, and suggest how XPG complexes may bind both NER bubble junctions and replication forks. Collective results support XPG scaffolding and DNA sculpting functions in multiple DDR processes to maintain genome stability.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Septins coordinate cell wall integrity and lipid metabolism in a sphingolipid-dependent process

ABSTRACT Septins colocalize with membrane sterol-rich regions and facilitate recruitment of cell wall synthases during wall remodeling. We show that null mutants missing an Aspergillus nidulans core septin present in hexamers and octamers (ΔaspAcdc11, ΔaspBcdc3 or ΔaspCcdc12) are sensitive to multiple cell wall-disturbing agents that activate the cell wall integrity MAPK pathway. The null mutant missing the octamer-exclusive core septin (ΔaspDcdc10) showed similar sensitivity, but only to a single cell wall-disturbing agent and the null mutant missing the noncore septin (ΔaspE) showed only very mild sensitivity to a different single agent. Core septin mutants showed changes in wall polysaccharide composition and chitin synthase localization. Mutants missing any of the five septins resisted ergosterol-disrupting agents. Hexamer mutants showed increased sensitivity to sphingolipid-disrupting agents. Core septins mislocalized after treatment with sphingolipid-disrupting agents, but not after ergosterol-disrupting agents. Our data suggest that the core septins are involved in cell wall integrity signaling, that all five septins are involved in monitoring ergosterol metabolism, that the hexamer septins are required for sphingolipid metabolism and that septins require sphingolipids to coordinate the cell wall integrity response.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Post-closure Nuclear Criticality Safety Evaluations for Disposition of Criticality Control Overpacks at the Waste Isolation Pilot Plant

The Waste Isolation Pilot Plant (WIPP) is a geological repository in southern New Mexico that provides for disposal of transuranic (TRU) wastes from atomic energy defense activities. The Sandia National Laboratories (Sandia) Report, Consideration of Nuclear Criticality When Disposing of Transuranic Waste at the Waste Isolation Pilot Plant, addresses nuclear criticality safety based on the projected inventory characteristics for the initial compliance certification application of WIPP in 1996. As the inventory, waste forms, and disposal package designs change, revised or new analyses are necessary to demonstrate acceptability for these configurations within the WIPP safety basis and compliance with 10,000-year post-closure standards of the US Environmental Protection Agency (EPA). Saylor and Scaglione evaluated criticality control overpacks (CCOs) in 2017 based on conservative assumptions for post-closure repository structural conditions with resulting effects on containers and container spacing, The Saylor and Scaglione evaluation of CCOs addressed a single waste configuration that represents the Surplus Plutonium Disposition Program’s dilute and dispose waste form and composition. This initial CCO study demonstrated that 50 grams of boron carbide (B 4 C) per CCO is sufficient to ensure post-closure criticality safety based on a well-mixed waste composition, and Oak Ridge National Laboratory (ORNL) subsequently determined that this amount of B 4 C does not require constraints on moisture or plastic present as moderator. The Saylor and Scaglione analysis conservatively assumes repository room closure that eliminates all space between fissile gram equivalent (FGE) 239 Pu masses. The close-packed array was selected based on limited availability of repository salt creep modeling results at that time. In 2019, Brickner provided additional evaluations for pipe overpack containers (POCs), building on the conservative basis provided by Saylor and Scaglione. Brickner’s 2019 analysis made use of new geomechanical data for post-closure spacing that rely on advances in repository modeling as documented in the work by Reedlunn and Bean. This current CCO evaluation for generic waste materials expands on earlier work performed at ORNL and includes evaluation of CCOs across a much broader range of possible waste compositions and geometries. This evaluation is intended to provide input for the required feature, event and process (FEP) screening to determine if post-closure criticality must be included as an event in the 10,000-year regulatory evaluation. As such, the approach to modeling post-closure criticality presented in this report has been coordinated with the Sandia team responsible for FEP screening. The resulting analysis supports disposition of fissile materials in the CCO containing up to 380 FGE 239 Pu and expands conditions acceptable for disposal of fissile material in CCOs. This evaluation builds on the methodology of Saylor and Scaglione and Brickner, using the most recently available geomechanical data for CCO spacing under salt creep compaction scenarios provided by Reedlunn and Bean. The broad range of fissile material configurations analyzed in this report are intended to account for configurations that may occur during the post-closure disposal time period, and it also includes waste configurations that are not physically possible to support analysis of conditions that influence neutron fluence.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1984

A rapid method for obtaining frequency-response functions for multiple input photogrammetric data

A two-digital-camera photogrammetric technique for measuring the motion of a vibrating spacecraft structure or wing surface and an applicable data-reduction algorithm are presented. The 3D frequency-response functions are obtained by coordinate transformation from averaged cross and autopower spectra derived from the 4D camera coordinates by Fourier transformation. Error sources are investigated analytically, and sample results are shown in graphs.

Kroen, M. L.↗
NASA NTRS1993

Earth system dynamics: The interrelation of atmospheric, ocean and solid earth dynamics

The research work performed during the time period 16 Oct. 1992 through 31 Dec. 1993 is summarized. The overall research activity, including a list of the major findings of the EOS IDS research to date, is described, the publications and presentations are listed, and a budget request for the subsequent year is attached. Specifically, the report covers: EOS panel activities; major findings of research; team member contributions; new research directions; EOS restructuring effect; changes in requirements; plans for using existing data; collaborations with other EOS and non-EOS investigations; EOS instrument team interaction; instrument development verification and validation; interaction with EOSDIS and DAAC's; team coordination; overall management; summary of response to site review questions and comments; science computing facility; and additional new research activities.

Tapley, Byron D.↗
NASA NTRS2017

Using Information from Rendezvous Missions For Best-Case Appraisals of Impact Damage to Planet Earth Caused By Natural Objects

The Asteroid Threat Assessment Project (ATAP), a part of NASAs Planetary Defense Coordination Office (PDCO) has the responsibility to appraise the range of surface damage by potential asteroid impacts on land or water. If a threat is realized, the project will provide appraisals to officials empowered to make decisions on potential mitigation actions. This paper describes a scenario for assessment of surface damage when characterization of an asteroid had been accomplished by a rendezvous mission that would be conducted by the international planetary defense community. It is shown that the combination of data from ground and in-situ measurements on an asteroid provides knowledge that can be used to pin-point its impact location and predict the level of devastation it would cause. The hypothetical asteroid 2017 PDC with a size of 160 to 290 m in diameter to be discussed at the PDC 2017 meeting is used as an example. In order of importance for appraising potential damage, information required is: (1) where will the surface impact occur? (2) What is the mass, shape and size of the asteroid and what is its entry state (speed and entry angle) at the 100 km atmospheric pierce point? And (3) is the asteroid a monolith or a rubble pile? If it is a rubble pile, what is its sub and interior structure? Item (1) is of first order importance to determine levels of devastation (loss of life and infrastructure damage) because it varies strongly on the impact location. Items (2) and (3) are used as input for ATAPs simulations to define the level of surface hazards: winds, overpressure, thermal exposure; all created by the deposition of energy during the objects atmospheric flight, and/or cratering. Topics presented in this paper include: (i) The devastation predicted by 2017 PDCs impact based on initial observations using ATAPs risk assessment capability, (ii) How information corresponding to items (1) to (3) could be obtained from a rendezvous mission, and (iii) How information from a rendezvous mission could be used, along with that from ground observations and data from the literature, could provide input for an new risk analysis capability that is emerging from ATAPs research. It is concluded that this approach would result in appraisal with the least uncertainty possible (herein called the best-case) using simulation capabilities that are currently available or will be in the future.

Arnold, James O.↗
NASA NTRS2017

Using Information from Rendezvous Missions For Best-Case Appraisals of Impact Damage to Planet Earth Caused By Natural Objects

The Asteroid Threat Assessment Project (ATAP), a part of NASAs Planetary Defense Coordination Office (PDCO) has the responsibility to appraise the range of surface damage by potential asteroid impacts on land or water. If a threat is realized, the project will provide appraisals to officials empowered to make decisions on potential mitigation actions. This paper describes a scenario for assessment of surface damage when characterization of an asteroid had been accomplished by a rendezvous mission that would be conducted by the international planetary defense community. It is shown that the combination of data from ground and in-situ measurements on an asteroid provides knowledge that can be used to pin-point its impact location and predict the level of devastation it would cause. The hypothetical asteroid 2017 PDC with a size of 160 to 290 m in diameter to be discussed at the PDC 2017 meeting is used as an example. In order of importance for appraising potential damage, information required is: (1) where will the surface impact occur? (2) What is the mass, shape and size of the asteroid and what is its entry state (speed and entry angle) at the 100 km atmospheric pierce point? And (3) is the asteroid a monolith or a rubble pile? If it is a rubble pile, what is its sub and interior structure? Item (1) is of first order importance to determine levels of devastation (loss of life and infrastructure damage) because it varies strongly on the impact location. Items (2) and (3) are used as input for ATAPs simulations to define the level of surface hazards: winds, overpressure, thermal exposure; all created by the deposition of energy during the objects atmospheric flight, andor cratering. Topics presented in this paper include: (i) The devastation predicted by 2017 PDCs impact based on initial observations using ATAPs risk assessment capability, (ii) How information corresponding to items (1) to (3) could be obtained from a rendezvous mission, and (iii) How information from a rendezvous mission could be used, along with that from ground observations and data from the literature, could provide input for an new risk analysis capability that is emerging from ATAPs research. It is concluded that this approach would result in appraisal with the least uncertainty possible (herein called the best-case) using simulation capabilities that are currently available or will be in the future.

Arnold, J. O.↗
NASA NTRS2017

Using Information from Rendezvous Missions for Best-Case Appraisals of Impact Damage to Planet Earth Caused by Natural Objects

The Asteroid Threat Assessment Project (ATAP), a part of NASAs Planetary Defense Coordination Office (PDCO) has the responsibility to appraise the range of surface damage by potential asteroid impacts on land or water. If a threat is realized, the project will provide appraisals to officials empowered to make decisions about potential mitigation actions. This paper describes a scenario for assessment of surface damage when characterization of an asteroid had been accomplished by a rendezvous mission that would be conducted by the international planetary defense community. It is shown that the combination of data from ground and in-situ measurements on an asteroid provides knowledge that can be used to pin-point its impact location and predict the level of devastation it would cause. The hypothetical asteroid 2017 PDC with a size range of 160 to 290 m in diameter to be discussed at the PDC 2017 is used as an example. In order of importance for appraising potential damage, information required is: (1) where will the surface impact occur? (2) what is the mass, shape and size of the asteroid and what is its entry state (speed and entry angle) at the 100 km atmospheric pierce point? And (3) is the asteroid a monolith or a rubble pile? If it is a rubble pile, what is its structure and heterogeneity from the surface and throughout its interior? Item (1) is of first order importance to determine levels of devastation (loss of life and infrastructure damage) because it varies strongly on the impact location. Items (2) and (3) are used as inputs for ATAPs simulations to define the level of surface hazards: winds, overpressure, thermal exposure; all created by the deposition of energy during the objects atmospheric flight, andor cratering. Topics presented in this paper include: (i) the devastation predicted by 2017 PDCs impact on land based on initial observations using ATAPs risk assessment capability, (ii) how information corresponding to items (1) to (3) could be obtained from a rendezvous mission, and (iii) how information from a rendezvous mission could be used, along with that from ground observations and data from the literature to provide input for a new risk analysis capability that is emerging from ATAPs research. It is concluded that this approach would result in the creation of an appraisal of the threat from 2017 PDC with the least uncertainty possible, herein called the best-case.

Asteroid Impact Appraisals↗
NASA NTRSDate not supplied

The System Modeling and Analysis of Resiliency in STEReO (SMARt-STEReO)

Wildfire emergency response has remained rooted in relatively low-tech solutions for coordination between ground and aerial assets. These low-tech solutions are robust for the remote environments in which wildfires are usually fought, but limit strategic cross-organizational support and the ability to deploy and effectively utilize aerial assets. As aircraft become more advanced and new technology, including drones, become available to firefighters, a new, more modern method of asset coordination is needed. NASA is working on a project called ‘Scalable Traffic Management for Emergency Response Operations’ (STEReO) to integrate unmanned aerial systems (UAS)and UAS traffic management (UTM)into wildfire response. STEReO’s goals include simplifying the coordination of aerial assets, improving the existing UAS framework, and increasing the role of additional autonomous systems to reduce human risk and to increase system resilience. This paper describes the development of the ‘System Modeling and Analysis of Resiliency in STEReO’ (SMARt-STEReO) project, which aims to model wildfire response and to quantify the additional system resilience that STEReO technology provides firefighters. This paper verifies SMARt-STEReO and defines its scope; it includes experimental and statistical analysis of the impact that the addition of UAS has on both performance metrics and also on performance resiliency response to a given fault. SMARt-STEReO is a grid-based model of fire propagation that incorporates varying crew responses. Through the use of a Python package called ‘fmdtools’, the model easily allows for the addition of faults to the system. These faults allow analysts to investigate various response parameters. Factors including terrain, fuel type and wind speed can be modified to affect the fire propagation; additionally, the number of ground crews, engines, fixed wing aircraft, helicopters, and UAS can be changed to affect the crew response. The communication lines between actors mimic those used in real life situations. This paper explains the development of SMARt-STEReO including background research, verification and validation, and preliminary experimental analysis of system resilience to both a minor and major fault in systems with and without UAS.

Resiliency↗
NASA NTRSDate not supplied

NASA Research to Expand UAS Operations for Disaster Response

Natural disasters can result in the loss of life and cost governments and private industry billions to recover each year. Over the past decade the rate and severity of natural disasters such as wildfires and hurricanes have resulted in increasingly negative impacts to communities, public health, natural ecosystems, and the economy. To help reduce these impacts, NASA’s Aeronautics Research Mission Directorate is working to advance technologies and enable the safe and efficient inclusion of novel aviation applications to better assist in disaster response. To execute on these efforts, NASA’s Advanced Capabilities for Emergency Response Operations (ACERO) and System-Wide Safety (SWS) projects have developed coordinated strategic research plans focused on aviation operations for disaster response. The ACERO project will be a multi-year effort that focuses on enabling the use of uncrewed aircraft systems (UAS) to improve firefighter safety and efficiency and enable the use of UAS to conduct new missions such as logistics and aerial suppression. The ACERO project will demonstrate technologies that support the Second Shift concept, enabling UAS and ground technologies to support aerial suppression in degraded visual conditions (e.g., heavy smoke, nighttime). The SWS project will be a multi-year effort that focuses on addressing the key safety barriers that are preventing the authorization of UAS operations in a variety of increasingly complex disaster response applications: post-hurricane response, medical courier, and urban disaster response. The SWS project will demonstrate an In-Time Aviation Safety Management System (IASMS) designed to effectively monitor, assess, and mitigate safety risks associated with hazards to UAS operations for disaster response. This paper will provide a deeper insight into NASA’s research and development plans and discuss how solutions developed in partnership with industry stakeholders and federal agencies will improve disaster response across the globe.

disaster response↗
NASA NTRS1991

Mechanically induced alterations in cultured skeletal muscle growth

Model systems are available for mechanically stimulating cultured skeletal muscle cells by passive tensile forces which simulate those found in vivo. When applied to embryonic muscle cells in vitro these forces induce tissue organogenesis, metabolic adaptations, and muscle cell growth. The mechanical stimulation of muscle cell growth correlates with stretch-induced increases in the efflux of prostaglandins PGE2 and PGF2(alpha) in a time and frequency dependent manner. These prostaglandins act as mechanical 'second messengers' regulating skeletal muscle protein turnover rates. Since they also effect bone remodelling in response to tissue loading and unloading, secreted prostaglandins may serve as paracrine growth factors, coordinating the growth rates of muscle and bone in response to external mechanical forces. Cell culture model systems will supplement other models in understanding mechanical transduction processes at the molecular level.

Vandenburgh, H. H.↗
DOE OSTI2026

Coordinated Natural Gas and Electric Planning: Case Studies of Current Approaches and Practices

This paper examines how natural gas and electric utilities across eight U.S. states and two Canadian provinces are beginning to coordinate historically separate planning processes in response to growing system interdependencies, policy mandates, aging infrastructure, and changing customer energy choices. Electricity planning has long relied on robust integrated resource planning frameworks that weigh numerous objectives, risks, and costs. Natural gas planning, on the other hand, is typically less transparent and more narrowly focused on safety and system integrity. As economic, reliability, and policy drivers place new and shared demands on both systems, jurisdictions and utilities are experimenting with approaches such as coordinated forecasting, non pipeline alternatives, and combined planning pilots. A few have issued regulatory or statutory directives for greater data sharing and methodological alignment. Case studies from British Columbia, California, Colorado, Illinois, Massachusetts, Minnesota, New York, Québec, Rhode Island, and Washington illustrate a wide range of approaches to rethinking siloed planning. The paper identifies several common themes across the jurisdictions examined. It provides observations on the methods, processes, and organizational steps that may be needed in the future to address the challenges being faced by states and utilities. Lastly, it identifies some initial steps that states and utilities can consider if they would like to pursue more integrated, cost-effective, policy-aligned energy system planning.

03 NATURAL GAS↗
DOE OSTI2026

Group-Additivity–Embedded Multiscale Modeling for Electric Field-Enhanced Nanocatalysis

Elucidating structure-performance relationships remains a central challenge in field-enhanced catalysis, where nanoparticles exhibit nonuniform surface sites with site-dependent responses to electric fields. Low-coordination sites (edges, corners, and tips) are particularly electric field-sensitive (EF), leading to nonuniform charge distribution, adsorption energies, and catalytic activity. Here, using ammonia decomposition on a ruthenium cluster as a model system, we develop a transferable multiscale framework integrating density functional theory, group additivity (GA), Brønsted-Evans-Polanyi scaling, and microkinetic modeling to predict EF-dependent activity across nonuniform cluster sites. Across sites and fields, the nitrogen adsorption energy (E N ) emerges as the governing descriptor, yielding robust volcano relationships whose optimum shifts systematically with field: negative fields strengthen N binding via electron accumulation, while positive fields weaken N binding via charge depletion, moving the optimal E N toward weaker binding. Microkinetic analysis shows that N≡N bond formation remains the key kinetic bottleneck over most conditions; positive fields lower the effective barrier and, critically, increase the fraction of near-optimal active sites, leading to a net enhancement in overall activity relative to zero-field and negative-field cases. By capturing EF- and site-dependent energetics with high accuracy and low computational cost, this GA-embedded multi-scale simulation workflow provides a physically interpretable route to predict and design field-enhanced nanocatalysis.

ammonia decomposition↗