SEARCH · Engineering Papers

Results for “model types”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,045 records · Page 58

All sources NASA NTRS DOE OSTI

NASA NTRS1981

Solar radio bursts of spectral type II, coronal shocks, and optical coronal transients

An examination is presented of the association of solar radio bursts of spectral type II and coronal shocks with solar flare ejecta observed in H-alpha, the green coronal line, and white-light coronagraphs. It is suggested that fast-moving optical coronal transients should for the most part be identified with piston-type phenomena well behind the outward-traveling shock waves that generate type II radio bursts. A general model is presented which relates type II radio bursts and coronal shocks to optically observed ejecta and consists of three main velocity regimes: (1) a quasi-hemispherical shock wave moving outward from the flare at speeds of 1000-2000 km/sec and Alfven Mach number of about 1.5; (2) the velocity of the piston driving the shock, on the order of 0.8 that of the shock; and (3) the regime of the slower-moving H-alpha ejecta, with velocities of 300-500 km/sec.

Maxwell, A.↗

NASA NTRS1988

Automated generation of reliability models

The abstract semi-Markov specification interface to the SURE (Semi-Markov Range Evaluator) tool (ASSIST) program allows the user to describe the Markov model in a high-level language. Instead of listing the individual states of the model, the user specifies the rules governing the behavior of the system, and these are used to automatically generate the model. A small number of statements in the abstract language can describe a large, complex model. Becuase no assumptions are made about the system being modeled, ASSIST can be used to generate models describing the behavior of any type of system. The abstract model definition and the automatic model generation strategy are described. Analysis of an example fault-tolerant architecture, a triad of processor with cold spare processors, shows how the behavior of a system can be captured by a few general rules. The syntax of the ASSIST input language is then described and demonstrated by creating a model to describe the fault behavior of the example architecture. The flexibility of the abstract language is demonstrated by expanding the example to model multiple triads of processors sharing a pool of cold spare processors.

Johnson, Sally C.↗

NASA NTRS1999

Simulation of 1986 South China Sea Monsoon with a Regional Climate Model

A Regional Land-Atmosphere Climate Simulation System (RELACS) project is being developed at NASA Goddard Space Flight Center. One of the major goals of RELACS is to use a regional scale model with improved physical processes and in particular land-related processes, to understand the role of the land surface and its interaction with convection and radiation as well as the water/energy cycles in the IndoChina/South China Sea (SCS) region. The Penn State/NCAR MM5 atmospheric modeling system, a state of the art atmospheric numerical model designed to simulate regional weather and climate, has been successfully coupled to the Parameterization for Land-Atmosphere-Cloud Exchange (PLACE) land surface model. The original MM5 model (without PLACE) includes the option for either a simple slab soil model or a five-layer soil model (MRF) in which the soil moisture availability evolves over time. However, the MM5 soil models do not include the effects of vegetation, and thus important physical processes such as evapotranspiration and interception are precluded. The PLACE model incorporates vegetation type and has been shown in international comparisons to accurately predict evapotranspiration and runoff over a wide variety of land surfaces. The coupling of MM5 and PLACE creates a numerical modeling system with the potential to more realistically simulate atmosphere and land surface processes including land-sea interaction, regional circulations such as monsoons, and flash flood events. In addition, the Penn State/NCAR MM5 atmospheric modeling system has been: (1) coupled to the Goddard Ice Microphysical scheme; (2) coupled to a turbulent kinetic energy (TKE) scheme; (3) modified to ensure cloud budget balance; and (4) incorporated initialization with the Goddard EOS data sets at NASA/Goddard Laboratory for Atmospheres. The improved MM5 with two nested domains (60 and 20 km horizontal resolution) was used to simulate convective activity over IndoChina and the South China Sea, during the monsoon season, from May 6 to May 20, 1986. The model results captured several dominant observed features, such as twin cyclones, a depression system over the Bay of Bengal, strong south-westerly winds over IndoChina before and during the on-set of convection over the SCS, and a vortex over the SCS. Two additional MM5 runs with different land process models, Blackadar and MRF, were performed, and their results are compared to the run with PLACE. The preliminary results indicate that the MM5 results using PLACE and Blackadar are in very good agreement, but the results using MRF do not contain the south-westerly wind over IndoChina prior to the on-set of convection over the SCS.

Tao, W. -K.↗

NASA NTRS2001

Mesoscale Convective Systems in SCSMEX: Simulated by a Regional Climate Model and a Cloud Resolving Model

A Regional Land-Atmosphere Climate Simulation (RELACS) System is being developed and implemented at NASA Goddard Space Flight Center. One of the major goals of RELACS is to use a regional scale model with improved physical processes, in particular land-related processes, to understand the role of the land surface and its interaction with convection and radiation as well as the water and energy cycles in Indo-China/South China Sea (SCS)/China, North America and South America. The Penn State/NCAR MM5 atmospheric modeling system, a state of the art atmospheric numerical model designed to simulate regional weather and climate, has been successfully coupled to the Goddard Parameterization for Land-Atmosphere-Cloud Exchange (PLACE) land surface model, PLACE allows for the effect A vegetation, and thus important physical processes such as evapotranspiration and interception are included. The PLACE model incorporates vegetation type and has been shown in international comparisons to accurately predict evapotranspiration and runoff over a wide variety of land surfaces. The coupling of MM5 and PLACE creates a numerical modeling system with the potential to more realistically simulate the atmosphere and land surface processes including land-sea interaction, regional circulations such as monsoons, and flash flood events. RELACS has been used to simulate the onset of the South China Sea Monsoon in 1986, 1991 and 1998. Sensitivity tests on various land surface models, cumulus parameterization schemes (CPSs), sea surface temperature (SST) variations and midlatitude influences have been performed. These tests have indicated that the land surface model has a major impact on the circulation over the South China Sea. CPSs can effect the precipitation pattern while SST variation can effect the precipitation amounts over both land and ocean. RELACS has also been used to understand the soil-precipitation interaction and feedback associated with a flood event that occurred in and around China's Yantz River during 1998. The exact location (region) of the flooding can be effected by the soil-rainfall feedback. Also, the Goddard Cumulus Ensemble (GCE) model which allows for realistic moist processes as well as explicit interactions between cloud and radiation, and cloud and surface processes will be used to simulate convective systems associated with the onset of the South China Sea Monsoon in 1998. The GCE model also includes the same PLACE and radiation scheme used in the RELACS. A detailed comparison between the results from the GCE model and RELACS will be performed.

Tao, W.-K.↗

NASA NTRS2002

Mesoscale Convective Systems in SCSMEX: Simulated by a Regional Climate Model and a Cloud Resolving Model

A Regional Land-Atmosphere Climate Simulation (RELACS) System is being developed and implemented at NASA Goddard Space Flight Center. One of the major goals of RELACS is to use a regional scale model with improved physical processes, in particular land-related processes, to understand the role of the land surface and its interaction with convection and radiation as well as the water and energy cycles in Indo-China/ South China Sea (SCS)/China, N. America and S. America. The Penn State/NCAR MM5 atmospheric modeling system, a state of the art atmospheric numerical model designed to simulate regional weather and climate, has been successfully coupled to the Goddard Parameterization for Land-Atmosphere-C loud Exchange (PLACE) land surface model. PLACE allows for the effects of vegetation, and thus important physical processes such as evapotranspiration and interception are included. The PLACE model incorporates vegetation type and has been shown in international comparisons to accurately predict evapotranspiration and runoff over a wide variety of land surfaces. The coupling of MM5 and PLACE creates a numerical modeling system with the potential to more realistically simulate the atmosphere and land surface processes including land-sea interaction, regional circulations such as monsoons, and flash flood events. RELACS has been used to simulate the onset of the South China Sea Monsoon in 1986, 1997 and 1998. Sensitivity tests on various land surface models, cumulus parameterization schemes (CPSs), sea surface temperature (SST) variations and midlatitude influences have been performed. These tests have indicated that the land surface model has a major impact on the circulation over the S. China Sea. CPSs can effect the precipitation pattern while SST variation can effect the precipitation amounts over both land and ocean. RELACS has also been used to understand the soil-precipitation interaction and feedback associated with a flood event that occurred in and around China's Yantz River during 1998. The exact location (region) of the flooding can be effected by the soil-rainfall feedback. Also, the Goddard Cumulus Ensemble (GCE) model which allows for realistic moist processes as well as explicit interactions between cloud and radiation, and cloud and surface processes will be used to simulate convective systems associated with the onset of the South China Sea Monsoon in 1998. The GCE model also includes the same PLACE and radiation scheme used in the RELACS. A detailed comparison between the results from the GCE model and RELACS will be performed.

Tao, W.-K.↗

NASA NTRS2018

HZETRN Radiation Transport Validation Using Balloon-Based Experimental Data

The deterministic radiation transport code HZETRN (High charge (Z) and Energy TRaNsport) was developed by NASA to study the effects of cosmic radiation on astronauts and instrumentation shielded by various materials. This work presents an analysis of computed differential flux from HZETRN compared with measurement data from three balloon-based experiments over a range of atmospheric depths, particle types, and energies. Model uncertainties were quantified using an interval-based validation metric that takes into account measurement uncertainty both in the flux and the energy at which it was measured. Average uncertainty metrics were computed for the entire dataset as well as subsets of the measurements (by experiment, particle type, energy, etc.) to reveal any specific trends of systematic over- or under-prediction by HZETRN. The distribution of individual model uncertainties was also investigated to study the range and dispersion of errors beyond just single scalar and interval metrics. The differential fluxes from HZETRN were generally well-correlated with balloon-based measurements; the median relative model difference across the entire dataset was determined to be 30%. The distribution of model uncertainties, however, revealed that the range of errors was relatively broad, with approximately 30% of the uncertainties exceeding ± 40%. The distribution also indicated that HZETRN systematically under-predicts the measurement dataset as a whole, with approximately 80% of the relative uncertainties having negative values. Instances of systematic bias for subsets of the data were also observed, including a significant underestimation of alpha particles and protons for energies below 2.5 GeV/u. Muons were found to be systematically over-predicted at atmospheric depths deeper than 50 g/cm(sup 2) but under-predicted for shallower depths. Furthermore, a systematic under-prediction of alpha particles and protons was observed below the geomagnetic cutoff, suggesting that improvements to the light ion production cross sections in HZETRN should be investigated.

James E Warner↗

NASA NTRS2017

Modeling Microgravity Induced Fluid Redistribution Autoregulatory and Hydrostatic Enhancements

Space flight induces a marked cephalad (headward) redistribution of blood and interstitial fluid potentially resulting in a loss of venous tone and reduction in heart muscle efficiency upon introduction into the microgravity environment. Using various types of computational models, we are investigating how this fluid redistribution may induce intracranial pressure changes, relevant to reported reductions in astronaut visual acuity, part of the Visual Impairment and Intracranial Pressure (VIIP) syndrome. Methods: We utilize a lumped parameter cardiovascular system (CVS) model, augmented by compartments comprising the cerebral spinal fluid (CSF) space, as the primary tool to describe how microgravity, and the associated lack of hydrostatic gradient, impacts fluid redistribution. Models of ocular fluid pressures and biomechanics then accept the output of the above model as boundary condition input to allow more detailed, local analysis (see IWS Abstract by Ethier et al.). Recently, we enhanced the capabilities our previously reported CVS model through the implementation of robust autoregulatory mechanisms and a more fundamental approach to the implementation of hydrostatic mechanisms. Modifying the approach of Blanco et al., we implemented auto-regulation in a quasi-static manner, as an averaged effect across the span of one heartbeat. This approach reduced the higher frequency perturbations from the regulatory mechanism and was intended to allow longer simulation times (days) than models that implement within-beat regulatory mechanisms (minutes). A more fundamental approach to hydrostatics was implemented by a quasi-1D approach, in which compartment descriptions include compartment length, orientation and relative position, allowed for modeling of body orientation, relative body positioning and, in the future, alternative gravity environments. At this time the inclusion of hydrostatic mechanisms supplies additional capabilities to train and validate the CVS model with terrestrial data. Results and Conclusions: With the implementation of auto-regulation and hydrostatic modeling capabilities, the model performs as expected in the maintaining the CA (Central Artery) compartment pressure when simulating orientations ranging from supine to standing. The model appears to generally overpredict heart rate and thus cardiac output, possibly indicating sensitivity to the nominal heart rate, which is used as an initial set point of the regulation mechanisms. Despite this sensitivity, the model performs consistently for many hours of simulation time, indicating the success of our quasi-static implementation approach.

biomechanics↗

NASA NTRS2022

Satellite Soil Moisture Data Assimilation Impacts on Modeling Weather Variables and Ozone in the Southeastern US – Part 2: Sensitivity to Dry-Deposition Parameterizations

Ozone (O3) dry deposition is a major O3 sink. As a follow-up study of Huang et al. (2021), we quantify the impact of satellite soil moisture (SM) on model representations of this process when different dry-deposition parameterizations are implemented, based on which the implications for interpreting O3 air pollution levels and assessing the O3 impacts on human and ecosystem health are provided. The SM data from NASA's Soil Moisture Active Passive mission are assimilated into the Noah-Multiparameterization (Noah-MP) land surface model within the NASA Land Information System framework, semicoupled with Weather Research and Forecasting model with online Chemistry (WRF-Chem) regional-scale simulations covering the southeastern US. Major changes in the modeling system used include enabling the dynamic vegetation option, adding the irrigation process, and updating the scheme for the surface exchange coefficient. Two dry-deposition schemes are implemented, i.e., the Wesely scheme and a “dynamic” scheme, in the latter of which dry-deposition parameterization is coupled with photosynthesis and vegetation dynamics. It is demonstrated that, when the dynamic scheme is applied, the simulated O3 dry-deposition velocities vd and their stomatal and cuticular portions, as well as the total O3 fluxes Ft, are larger overall; vd and Ft are 2–3 times more sensitive to the SM changes due to the data assimilation (DA). Further, through case studies at two forested sites with different soil types and hydrological regimes, we highlight that, applying the Community Land Model type of SM factor controlling stomatal resistance (i.e., β factor) scheme in replacement of the Noah-type β factor scheme reduced the v(d) sensitivity to SM changes by ∼75 % at one site, while it doubled this sensitivity at the other site. Referring to multiple evaluation datasets, which may be associated with variable extents of uncertainty, the model performance of vegetation, surface fluxes, weather, and surface O3 concentrations shows mixed responses to the DA, some of which display land cover dependency. Finally, using model-derived concentration- and flux-based policy-relevant O3 metrics as well as their matching exposure–response functions, the relative biomass/crop yield losses for several types of vegetation/crops are estimated to be within a wide range of 1 %–17 %. Their sensitivities to the model's dry-deposition scheme and the implementation of SM DA are discussed.

Min Huang↗

NASA NTRS1980

Development of mathematical models for solid state switching devices

Models are developed for two types of remote power controllers (RPC). The models give the equations for the currents and voltages for all elements of passive loads as a function of time for both turn-on and turn-off. It is shown that the RPC can be considered as a combination of current and voltage sources. Equations are given for these sources which are essentially independent of the load being turned on and off. Experimental results are given for several types of loads and comparisons are made with the results obtained using the models.

Raburn, W. D.↗

DOE OSTI2020

A Review of Computational Models for the Flow of Milled Biomass Part I: Discrete-Particle Models

Biomass is a renewable and sustainable energy resource. Current design of biomass handling and feeding equipment leverage both experiments and numerical modeling. This paper reviews the state-of-the-art discrete element methods (DEM) for the flow of milled biomass (Part I), accompanied by a comprehensive review on continuum-based computational models (Part II). The present review on DEM is primarily focused on the features and suitability of various particle shape models for different types of milled biomass because particle shape is the predominant attribute controlling the flow behavior of complex-shaped granular material. The general strengths and weaknesses in the applicability of those models for the milled biomass modeling are summarized. In particular, comments are provided to balance the numerical model capabilities and the computational cost for the development of DEM models. To our best knowledge, this is the first-of-its-kind review on DEM specifically for biomass. Our study indicates that the current DEM models require further development, calibration, and validation based on a deep understanding of biomass particle contact mechanics and experimental data support before they can be reliably used for predictive simulations in handling and feeding systems.

42 ENGINEERING↗

NASA NTRS1978

Simple models for the shuttle remote manipulator system

The investigation is aimed at establishing a series of simple models which can be used to study the forces and moments which occur due to the reaction control system (RCS) jet plume firings during a deployment or retrieval of an IUS type payload. The models considered in this investigation are primarily planar in nature. In this study primary attention is given to the roles the payload play in determining the overall moments on the remote manipulator system arm.

Fowler, W. T.↗

NASA NTRS1996

A Risk Assessment Model for Reduced Aircraft Separation: A Quantitative Method to Evaluate the Safety of Free Flight

As new technologies and procedures are introduced into the National Airspace System, whether they are intended to improve efficiency, capacity, or safety level, the quantification of potential changes in safety levels is of vital concern. Applications of technology can improve safety levels and allow the reduction of separation standards. An excellent example is the Precision Runway Monitor (PRM). By taking advantage of the surveillance and display advances of PRM, airports can run instrument parallel approaches to runways separated by 3400 feet with the same level of safety as parallel approaches to runways separated by 4300 feet using the standard technology. Despite a wealth of information from flight operations and testing programs, there is no readily quantifiable relationship between numerical safety levels and the separation standards that apply to aircraft on final approach. This paper presents a modeling approach to quantify the risk associated with reducing separation on final approach. Reducing aircraft separation, both laterally and longitudinally, has been the goal of several aviation R&D programs over the past several years. Many of these programs have focused on technological solutions to improve navigation accuracy, surveillance accuracy, aircraft situational awareness, controller situational awareness, and other technical and operational factors that are vital to maintaining flight safety. The risk assessment model relates different types of potential aircraft accidents and incidents and their contribution to overall accident risk. The framework links accident risks to a hierarchy of failsafe mechanisms characterized by procedures and interventions. The model will be used to assess the overall level of safety associated with reducing separation standards and the introduction of new technology and procedures, as envisaged under the Free Flight concept. The model framework can be applied to various aircraft scenarios, including parallel and in-trail approaches. This research was performed under contract to NASA and in cooperation with the FAA's Safety Division (ASY).

Cassell, Rick↗

NASA NTRS2017

Optimal A-Train Data Utilization: A Use Case of Aura OMI L2G and MERRA-2 Aerosol Products

Ozone Monitoring Instrument (OMI) aboard NASA's Aura mission measures ozone column and profile, aerosols, clouds, surface UV irradiance, and the trace gases including NO2, SO2, HCHO, BrO, and OClO using UltraViolet electromagnetic spectrum (280 - 400 nm) with a daily global coverage and a pixel spatial resolution of 13 km × 24 km at nadir, and it's been one of the key instruments to study the Earth's atmospheric composition and chemistry. The second Modern-Era Retrospective analysis for Research and Applications (MERRA-2) is NASA's atmospheric reanalysis using an upgraded version of Goddard Earth Observing System Model, version 5 (GEOS-5) data assimilation system. Compared to its predecessor MERRA, MERRA-2 is enhanced with more aspects of the Earth system among which is aerosol assimilation. When comparing between satellite pixel measurements and modeled grid data, how to properly handle counterpart pairing is critical considering their spatial and temporal variations. The comparison between satellite and model data by simply using Level 3 (L3) products may result biases due to lack of detailed temporal information. It has been preferred to inter-compare or implement satellite derived physical quantity (i.e., Level 2 (L2) Swath type) directly with/to model measurements with higher temporal and spatial resolution as possible. However, this has posed a challenge in the community to handle. Rather than directly handling the L2 or L3 data, there is a Level 2G (L2G) product conserving L2 pixel scientific data quality but in Grid type with the global coverage. In this presentation, we would like to demonstrate the optimal utilization of OMI L2G daily aerosol products by comparing with MERRA-2 hourly aerosol simulations matched well in both space and time.

MERRA-2 reanalysis↗

NASA NTRS1973

Magnetosphere structure and radiation mechanisms of pulsars

A presentation is made of the two main models of the radiation mechanism of pulsars: the light cylinder model and the polar cap model. They have to account for gamma radiation, radio and X-ray emission, and in the case of the Crab pulsar, optical radiation. It is hypothesized that pair creation is essential for radio emission. None of the models yields a theoretical pulse-width-period distribution or braking index that correlates well with observations. A revision of the polar cap model suggests that a glitch may be present in the magnetosphere, necessitating the presence of a large centrifugal force strong enough to tear open the magnetic field lines into a Y-type configuration. This model yields a braking index in line with observations.

Roberts, D. H.↗

NASA NTRS1992

Winds from T Tauri stars. II - Balmer line profiles for inner disk winds

Results are presented of calculations of Balmer emission line profiles using escape probability methods for T Tauri wind models with nonspherically symmetric geometry. The wind is assumed to originate in the inner regions of an accretion disk surrounding the T Tauri star, and flows outward in a 'cone' geometry. Two types of wind models are considered, both with monotonically increasing expansion velocities as a function of radial distance. For flows with large turbulent velocities, such as the HF Alfven wave-driven wind models, the effect of cone geometry is to increase the blue wing emission, and to move the absorption reversal close to line center. Line profiles for a wind model rotating with the same angular velocity as the inner disk are also calculated. The Balmer lines of this model are significantly broader than observed in most objects, suggesting that the observed emission lines do not arise in a region rotating at Keplerian velocity.

Calvet, Nuria↗

NASA NTRS2012

NASA's Water Solutions Using Remote Sensing

NASA Water Resources works within Earth sciences to leverage investments of space-based observation, model results, and development and deployment of enabling technologies, systems, and capabilities into water resources management decision support tools for the sustainable use of water. Earth science satellite observations and modelling products provide a huge volume of valuable data in both near-real-time and extended back nearly 50 years about the Earth's land surface conditions such as land cover type, vegetation type and health, precipitation, snow, soil moisture, and water levels and radiation. Observations of this type combined with models and analysis enable satellite-based assessment of the water cycle. With increasing population pressure and water usage coupled with climate variability and change, water issues are being reported by numerous groups as the most critical environmental problems facing us in the 21st century. Competitive uses and the prevalence of river basins and aquifers that extend across boundaries engender political tensions between communities, stakeholders and countries. The NASA Water Resources Program has the objective to provide NASA products to help deal with these issues with the goal for the sustainable use of water. The Water Resources program organizes its projects under five functional themes: 1) stream-flow and flood forecasting; 2) water consumptive use (includes evapotranspiration) and irrigation; 3) drought; 4) water quality; and 5) climate and water resources. NASA primarily works with national and international groups such as other US government agencies (NOAA, EPA, USGS, USAID) and various other groups to maximize the widest use of the water products. A summary of NASA's water activities linked to helping solve issues for developing countries will be highlighted.

Toll, David↗

DOE OSTI2021

A systematic analysis of phase stability in refractory high entropy alloys utilizing linear and non-linear cluster expansion models

We report that obtaining surrogate models for various types of materials has long been a goal of computational material scientists and physicists, as they allow the calculation of thermodynamic quantities and properties of interest far more efficiently than DFT. Many surrogate models, including interatomic potentials generated by machine learning algorthims and cluster expansions, rely on incorporating many-body interactions such as three-body or four-body interactions. When utilizing machine learning algorithms for interatomic potentials, it is common to start with two-body interactions and systematically include three- and four-body clusters to improve the fit, stopping when including the additional clusters does not measurably change the predictive power of the model. In cluster expansions for FCC and related lattices, it is often enough to include mostly two-body interactions and a handful of three-body interactions. However, it remains to be seen whether those will be enough in the case of lattices with a lower packing fraction, such as BCC.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Advancing energy storage through solubility prediction: leveraging the potential of deep learning

Solubility prediction plays a crucial role in energy storage applications, such as redox flow batteries, because it directly affects the efficiency and reliability. Researchers have developed various methods that utilize quantum calculations and descriptors to predict the aqueous solubilities of organic molecules. Notably, machine learning models based on descriptors have shown promise for solubility prediction. As deep learning tools, graph neural networks (GNNs) have emerged to capture complex structure–property relationships for material property prediction. Specifically, MolGAT, a type of GNN model, was designed to incorporate n-dimensional edge attributes, enabling the modeling of intricacies in molecular graphs and enhancing the prediction capabilities. In a previous study, MolGAT successfully screened 23 467 promising redox-active molecules from a database of over 500 000 compounds, based on redox potential predictions. This study focused on applying the MolGAT model to predict the aqueous solubility (log S) of a broad range of organic compounds, including those previously screened for redox activity. The model was trained on a diverse sample of 8494 organic molecules from AqSolDB and benchmarked against literature data, demonstrating superior accuracy compared with other state of the art graph-based and descriptor-based models. Subsequently, the trained MolGAT model was employed to screen redox-active organic compounds identified in the first phase of high-throughput virtual screening, targeting favorable solubility in energy storage applications. The second round of screening, which considered solubility, yielded 12 332 promising redox-active and soluble organic molecules suitable for use in aqueous redox flow batteries. Thus, the two-phase high-throughput virtual screening approach utilizing MolGAT, specifically trained for redox potential and solubility, is an effective strategy for selecting suitable intrinsically soluble redox-active molecules from extensive databases, potentially advancing energy storage through reliable material development. This indicates that the model is reliable for predicting the solubility of various molecules and provides valuable insights for energy storage, pharmaceutical, environmental, and chemical applications.

25 ENERGY STORAGE↗