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At least 1,477 records · Page 82
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NASA NTRS2007

Sampling Biases in MODIS and SeaWiFS Ocean Chlorophyll Data

Although modem ocean color sensors, such as MODIS and SeaWiFS are often considered global missions, in reality it takes many days, even months, to sample the ocean surface enough to provide complete global coverage. The irregular temporal sampling of ocean color sensors can produce biases in monthly and annual mean chlorophyll estimates. We quantified the biases due to sampling using data assimilation to create a "truth field", which we then sub-sampled using the observational patterns of MODIS and SeaWiFS. Monthly and annual mean chlorophyll estimates from these sub-sampled, incomplete daily fields were constructed and compared to monthly and annual means from the complete daily fields of the assimilation model, at a spatial resolution of 1.25deg longitude by 0.67deg latitude. The results showed that global annual mean biases were positive, reaching nearly 8% (MODIS) and >5% (SeaWiFS). For perspective the maximum interannual variability in the SeaWiFS chlorophyll record was about 3%. Annual mean sampling biases were low (<3%) in the midlatitudes (between -40deg and 40deg). Low interannual variability in the global annual mean sampling biases suggested that global scale trend analyses were valid. High latitude biases were much higher than the global annual means, up to 20% as a basin annual mean, and over 80% in some months. This was the result of the high solar zenith angle exclusion in the processing algorithms. Only data where the solar angle is <75deg are permitted, in contrast to the assimilation which samples regularly over the entire area and month. High solar zenith angles do not facilitate phytoplankton photosynthesis and consequently low chlorophyll concentrations occurring here are missed by the data sets. Ocean color sensors selectively sample in locations and times of favorable phytoplankton growth, producing overestimates of chlorophyll. The biases derived from lack of sampling in the high latitudes varied monthly, leading to artifacts in the apparent seasonal cycle from ocean color sensors. A false secondary peak in chlorophyll occurred in May-August, which resulted from lack of sampling in the Antarctic.

Gregg, Watson W.↗
DOE OSTI2025

Spinor representations for fields with any spin: Lorentz tensor basis for operators and covariant multipole decomposition

This paper discusses a framework to parametrize and decompose operator matrix elements for particles with higher spin (j > 1/2) using chiral representations of the Lorentz group, i.e. the (j, 0) and (0, j) representations and their parity-invariant direct sum. Unlike traditional approaches that require imposing constraints to eliminate spurious degrees of freedom, these chiral representations contain exactly the 2j + 1 components needed to describe a spin-j particle. The central objects in the construction are the t-tensors, which are generalizations of the Pauli four-vector σ μ for higher spin. For the generalized spinors of these representations, we demonstrate how the algebra of the t-tensors allows to formulate a generalization of the Dirac matrix basis for any spin. For on-shell bilinears, we show that a set consisting exclusively of covariant multipoles of order 0 ≤ m ≤ 2j forms a complete basis. We provide explicit expressions for all bilinears of the generalized Dirac matrix basis, which are valid for any spin value. As a byproduct of our derivations we present an efficient algorithm to compute the t-tensor matrix elements. The formalism presented here paves the way to use a more unified approach to analyze the non-perturbative QCD structure of hadrons and nuclei across different spin values, with clear physical interpretation of the resulting distributions as covariant multipoles.

Angular momentum of light↗
DOE OSTI2022

Effects of Model Uncertainties in Underground Chemical Explosions on Far-field Results

We used the CTH shock physics code to simulate the explosion of an 18-t chemical explosive at a depth of 250 m. We used the CTH in the two-dimensional axisymmetric (cylindrical) geometry (2DC) and most simulations included fully tamped explosions in wet tuff. Our study focused on parametric studies of three of the traditional strength models available in CTH, namely, geologic-yield, elastic perfectly-plastic von Mises, and Johnson-Cook strength (flow stress) models. We processed CTH results through a code that generates Reduced Displacement Potential (RDP) histories for each simulation. Since RDP is the solution of the linear wave equation in spherical coordinates, it is mainly valid at far-enough distance from the explosion the elastic radius. Among various parameters examined, we found the yield strength to have the greatest effect on the resulting RDP, where the peak RDP reduces almost linearly in log-log space as the yield strength increases. Moreover, an underground chemical explosion results in a cavity whose final diameter is inversely proportional to the material yield strength, i.e., as the material's yield strength increases the resulting final cavity radius decreases. Additionally, we found the choice of explosive material (COMP-C4 versus COMP-B) has minor effects on the peak RDP, where denser COMP-C4 shows higher peak RDP than the less dense COMP-B by a factor of ~1.1. In addition to wet tuff, we studied explosions in dry tuff, salt, and basalt, for a single strength model and yield strength value. We found wet tuff has the highest peak RDP value, followed by dry tuff, salt, and basalt. 2DC simulations of explosions in 11 m radius spherical, hemispherical, and cylindrical cavities showed the RDP signals have much lower magnitude than tamped explosions, where the cavity explosions mimicked nearly decoupled explosions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2024

Godiva IV Simulated Radiation Field Characterization and Variance Reduction

Godiva IV is a system comprised of highly enriched uranium alloyed with molybdenum in the form of fuel plate rings. The reactor, along with its predecessors, was designed with the unique ability to satisfy interests in the super-prompt-critical reactor operation space. Originally, the reactor was part of the Los Alamos Critical Experiments Facility (LACEF) at Technical Area-18 (TA-18). The radiation field around Godiva at this facility was well characterized and understood. As a fast neutron system, the neutron spectrum in and around Godiva was close to a Watt Fission spectrum. The Kiva where Godiva IV was located at LACEF was made of thin, sheet metal walls which did not contribute significantly to the neutron spectrum. Following the transition of LACEF to the National Critical Experiments and Research Center (NCERC) in Nevada, Godiva-IV was moved from TA-18 to the Device Assembly Facility (DAF) at the Nevada National Security Site (NNSS). Part of this move brought renewed interest in radiation field characterization. The new facility introduced significant changes to the environment surrounding Godiva, and preliminary foil irradiation results suggested that the room contribution to the neutron spectrum was significant. Unlike at TA-18, a large thermal neutron signature was added to the fast spectrum from Godiva due to significant room return. A primary goal due to the additional complexity that the room return adds to the Godiva IV radiation emission spectrum was the development of an efficient Monte Carlo N-Particle (MCNP) calculation capable of characterizing the neutron spectrum anywhere in the room around Godiva. A campaign of activation foil irradiations and analysis were completed to support the validation of the MCNP model. The modeling of these foils in MCNP can be easily done with a standard volumetric neutron flux tally. However, given the multitude of locations and reaction rates to be modeled, further steps must be taken to increase the efficiency of these calculations in MCNP. During this study, a benchmark model currently under development for Godiva IV was used. A qualitative assessment of the thermal neutron contributors was performed using spatial neutron distribution plots. Additional detail was added to the model based on the qualitative results showing the thermal spectrum’s large sensitivity to hydrogenous material. Neutron energy spectra was evaluated at discrete locations in the room around Godiva to quantify the relative contribution of various components. It was discovered that the concrete walls are the largest contributor to the thermal signature, with minor contributions from plastic components surrounding Godiva. Following these results, two different variance reduction techniques were implemented to improve the problem efficiency in these calculations. In the first approach, an F5 point detector tally was implemented in the standard Godiva IV criticality problem. The second approach involved a weight-window generator implementation with an F5 point detector tally in a fixed source problem. The weight window implementation reduced the runtime from 42739.55 minutes to 1803.34 minutes (computer time), compared to the F5 KCODE implementation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

Towards Erecting Straighter Lightweight Towers on the Moon Using Deployable Guy Wires

This paper reports our static stability test findings for a simple guy wire system to correct the natural lateral deflections of an 8.5m tall, compact deployable composite tower intended to support exploration of lunar permanently shadowed regions by nearby robotic assets. Deployable composite booms with microgravity flight heritage are currently being investigated at NASA Langley Research Center (LaRC) and Massachusetts Institute of Technology(MIT)’s Space Resources Workshop for their potential to be vertically deployed in the lunar gravity field, in support of NASA’s Artemis campaign. These applications include vertical solar arrays and the provision of elevated lines-of-sight to science or engineering payloads on landers and rovers, in support of nearby or distant crewed or robotic assets exploring scientifically interesting and hard to reach areas. Useful elevated payloads include radio repeaters, remote sensing and imaging, navigation and power beaming systems. However, while these lightweight booms have an excellent height to mass ratio, they typically exhibit slight axial curvature upon deployment resulting in appreciable lateral dead-load deflection of the tip mass relative to the tower base. This static deflection increases with tower height and tip mass, not only constraining the value delivered by the tower but also endangering its integrity. To develop a competitive, lightweight deployable composite boom tower, a capability to correct static deflections during and after deployment may be required. This paper presents a pathfinder deployable guy wire stability system for the MIT / LaRC self-erecting composite boom lunar tower that provides real time measurements, maintains tension passively, and can serve as a reconfigurable platform to test new guy wire components, configurations and control algorithms. Using a validated, calibrated photogrammetry system, the natural lateral deflection of the boom tip relative to the boom base at different deployed heights in Earth’s gravity field was recorded. With real-time tension measurements it was found that guy wires can significantly reduce the tip deflection of a deployable composite boom under dead load. Specifically, we found that (1) control capability is greatest where it is needed most, i.e. for the lever arm closest to being opposite the direction of deflection, and (2) for a tower height of at least 8.5 m and arm length of at least 60 cm, a solution of differential tension in all three arms exists and, in principle, provides sufficient control capability to correct or significantly reduce boom deflections. We also found that natural deflections occur almost entirely out-of-plane of the seams of the boom cross-section, which was expected, and that the natural boom tip lateral deflection under dead load upon deployment was ~5% of boom deployed length, unexpectedly exceeding the manufacturing acceptance specification of 1%.Ongoing and future collaborative work between LaRC and MIT includes the further investigation of the unexpected lateral deflection, testing of alternative guy wire system designs at higher tensions and higher deployed heights, as well as trade studies of costs and benefits of an optimized integrated guywire system compared to other types of static stability solutions.

lunar towers↗
DOE OSTI2023

Toward Improved Regional Hydrological Model Performance Using State-Of-The-Science Data-Informed Soil Parameters

Accurate soil moisture and streamflow data are an aspirational need of many hydrologically relevant fields. Model simulated soil moisture and streamflow hold promise but models require validation prior to application. Calibration methods are commonly used to improve model fidelity but misrepresentation of the true dynamics remains a challenge. In this study, we leverage soil parameter estimates from the Soil Survey Geographic (SSURGO) database and the probability mapping of SSURGO (POLARIS) to improve the representation of hydrologic processes in the Weather Research and Forecasting Hydrological modeling system (WRF-Hydro) over a central California domain. Our results show WRF-Hydro soil moisture exhibits increased correlation coefficients ( r ), reduced biases, and increased Kling-Gupta Efficiencies (KGEs) across seven in situ soil moisture observing stations after updating the model's soil parameters according to POLARIS. Compared to four well-established soil moisture data sets including Soil Moisture Active Passive data and three Phase 2 North American Land Data Assimilation System land surface models, our POLARIS-adjusted WRF-Hydro simulations produce the highest mean KGE (0.69) across the seven stations. More importantly, WRF-Hydro streamflow fidelity also increases, especially in the case where the model domain is set up with SSURGO-informed total soil thickness. The magnitude and timing of peak flow events are better captured, r increases across nine United States Geological Survey stream gages, and the mean KGE across seven of the nine gages increases from 0.12 to 0.66. Our pre-calibration parameter estimate approach, which is transferable to other spatially distributed hydrological models, can substantially improve a model's performance, helping reduce calibration efforts and computational costs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Dark Energy Survey Year 3 results: Simulation-based 𝑤CDM inference from weak lensing and galaxy clustering maps with deep learning: Analysis design

Data-driven approaches using deep learning are emerging as powerful techniques to extract non-Gaussian information from cosmological large-scale structure. Here, this work presents the first simulation-based inference (SBI) pipeline that combines weak lensing and galaxy clustering maps in a realistic Dark Energy Survey Year 3 (DES Y3) configuration and serves as preparation for a forthcoming analysis of the survey data. We develop a scalable forward model based on the CosmoGridV1 suite of N-body simulations to generate over one million self-consistent mock realizations of DES Y3 at the map level. Leveraging this large dataset, we train deep graph convolutional neural networks on the full survey footprint in spherical geometry to learn low-dimensional features that approximately maximize mutual information with target parameters. These learned compressions enable neural density estimation of the implicit likelihood via normalizing flows in a ten-dimensional parameter space spanning cosmological 𝑤CDM, intrinsic alignment, and linear galaxy bias parameters, while marginalizing over baryonic, photometric redshift, and shear bias nuisances. To ensure robustness, we extensively validate our inference pipeline using synthetic observations derived from both systematic contaminations in our forward model and independent Buzzard galaxy catalogs. Our forecasts yield significant improvements in cosmological parameter constraints, achieving 2−3× higher figures of merit in the 𝛺 𝑚 − 𝑆 8 plane relative to our implementation of baseline two-point statistics and effectively breaking parameter degeneracies through probe combination. These results demonstrate the potential of SBI analyses powered by deep learning for upcoming Stage-IV wide-field imaging surveys.

Thomsen, A. [Zurich, ETH] (ORCID:0000000203099021)↗
DOE OSTI2025

Screening Metal Halide Perovskite Solar Modules for Premature Field Failures

Developing metal halide perovskite (MHP) photovoltaic (PV) devices into reliable large-area solar modules could accelerate global solar energy deployment. Many MHP devices are susceptible to degradation under light and elevated temperature (LT). Published research on LT testing is limited at the module level, and LT testing has not yet been developed for qualification testing of commercial PV products. This report assesses whether results of LT testing at moderately elevated temperatures correlate with those of field-tested modules from the same batch. Six batches of samples from four manufacturers are assessed. It is shown that modules with a robust package that can maintain over 80% of their peak efficiency during LT testing at 55 °C for 100 h are more likely to retain over 80% of their peak efficiency during outdoor operation for 10 weeks. This finding is a step towards developing a validated test protocol that could be incorporated into a qualification standard for the commercialization of MHP PV technologies.

14 SOLAR ENERGY↗
DOE OSTI2022

Numerical Modeling of Atmospheric Rime Ice Accretion on an Airfoil Using an Eulerian Approach

This paper presents an approach to numerically simulate the inherently unsteady rime ice accretion problem on a two-dimensional airfoil and elucidate the associated variations under different icing conditions. The airflow field and the water impingement on the airfoil are obtained based on an Eulerian two-phase model. A dynamic mesh strategy is employed to unsteadily account for the changes in the ice profile and its impact on the air and droplet flow by continuously reconstructing the computational grid at each time-step through smoothing and layering mechanisms. All main icing modules including the airflow field, droplet trajectory, icing thickness profile, and mesh management are fully coupled within the same computational framework without resorting to any external tools. Classical icing theory is employed to model the rime ice roughness, and it is assumed that the ice accretes in a direction normal to the airfoil surface. The governing Reynolds-averaged Navier–Stokes (RANS) conservation equations along with the energy and continuity equations are solved to produce the velocity and temperature fields. A convective film heat transfer coefficient is computed based on the surface heat flux and a recovery temperature which takes into account the dissipative heat release in the boundary layer in the vicinity of the airfoil surface. With the implemented strategy and calculating the convective heat transfer coefficient, the water film thickness is also calculated along with the ice shape. Furthermore, the model is validated by comparing the local collection efficiency distribution and ice shape with experimental data, and the results show that the implemented approach provides acceptable predictions of ice accretion profiles and rates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

FY25 Mid-Year Report: FABIA In-Field Laser Absorption Spectroscopy for UF6 Enrichment

From September 2024 through April 2025, the FABIA team has been working towards completing the IAEA requirements for technology transfer of the instrument. The primary tasks in place for this transfer are to complete a validation study using various enrichments of UF6, to finalize the data analysis routines in the FABIA software, and to complete FABIA electrical component compatibility. These topics are expanded in greater detail below. In addition to the tasks, the FABIA team hosted IAEA representatives to observe a live analysis demonstration of the FABIA instrument on February 3, 2025. As a result of this visit, some updates to the tasks were communicated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Seawater Acidification and Bubble Plume Dispersion from Accidental Subsea CO 2 Pipeline Rupture: A Multiphase CFD Study

If a CO 2 reservoir or transmission pipeline were to leak, both the surrounding ecology and maritime traffic safety could be put at risk. To better understand and prepare for this risk, multiphase Computational Fluid Dynamics (CFD) models were built in ANSYS Fluent to capture the behavior of a leak once it enters the water. A 3D Eulerian–Eulerian model was used for validation, while a simplified 2D model was applied to simulate conditions at a 50-m depth. The models integrate bubble dynamics, gas holdup, CO 2 dissolution, dissolved species transport, and seawater acidification into a unified CFD framework. Mass transfer was calculated using the Hughmark correlation, and local seawater temperature and salinity were factored in to determine dissociation behavior and the relevant Henry’s Law constant. To confirm the 3D model’s accuracy, results were checked against two experimental datasets: the QICS field study and the Hauser Tank experiments. The team also modeled a hypothetical release scenario at the High Island 10L site and compared the results with earlier published work. The results show that at a depth of 50 m, the surrounding water column can completely absorb a CO 2 release at a rate of 35 kg/s, since the gas dissolves into the seawater as it rises toward the surface. Beyond confirming this mitigation capacity, the simulations shed light on how a leak would actually unfold in the environment, including the shape and movement of the rising bubble plume, how much CO 2 dissolves along the way, and the resulting shifts in seawater pH and pCO 2 . Together, this provides a practical framework for assessing how CO 2 leaks could affect marine environments in the Gulf of Mexico.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1977

An investigation of rotor noise generation by aerodynamic disturbance

An open rotor was considered as a process for converting an unsteady velocity inflow into sound radiation. With the aid of crude assumptions, aero-acoustic transfer functions were defined theoretically for both discrete frequency and broad band noise. A study of the validity of these transfer functions yielded results which show good agreement at discrete frequencies though slightly less good for broad band noise. Agreement in both cases holds over three or more decades of the relevant parameters. A rotating hot wire anemometry system consisting of a single hot wire probe mounted in the nose cone of the rotor was used to quantify fluctuations in the airflow onto a single rotor blade for the transfer function results. Further theoretical analysis revealed that the sound field can be expressed in terms of blade-to-blade correlations in the airflow, and results from two probes rotating simultaneously were modelled mathematically and inserted in the theory. Preliminary results snow encouraging agreement with experimental data.

Whitfield, C. E.↗
NASA NTRS1992

Estimation of the vortex length scale and intensity from two-dimensional samples

A method is proposed for estimating flow features that influence flame wrinkling in reciprocating internal combustion engines, where traditional statistical measures of turbulence are suspect. Candidate methods were tested in a computed channel flow where traditional turbulence measures are valid and performance can be rationally evaluated. Two concepts are tested. First, spatial filtering is applied to the two-dimensional velocity distribution and found to reveal structures corresponding to the vorticity field. Decreasing the spatial-frequency cutoff of the filter locally changes the character and size of the flow structures that are revealed by the filter. Second, vortex length scale and intensity is estimated by computing the ensemble-average velocity distribution conditionally sampled on the vorticity peaks. The resulting conditionally sampled 'average vortex' has a peak velocity less than half the rms velocity and a size approximately equal to the two-point-correlation integral-length scale.

Reuss, D. L.↗
NASA NTRS2014

Jet-Surface Interaction Test: Flow Measurements Results

Modern aircraft design often puts the engine exhaust in close proximity to the airframe surfaces. Aircraft noise prediction tools must continue to develop in order to meet the challenges these aircraft present. The Jet-Surface Interaction Tests have been conducted to provide a comprehensive quality set of experimental data suitable for development and validation of these exhaust noise prediction methods. Flow measurements have been acquired using streamwise and cross-stream particle image velocimetry (PIV) and fluctuating surface pressure data acquired using flush mounted pressure transducers near the surface trailing edge. These data combined with previously reported far-field and phased array noise measurements represent the first step toward the experimental data base. These flow data are particularly applicable to development of noise prediction methods which rely on computational fluid dynamics to uncover the flow physics. A representative sample of the large flow data set acquired is presented here to show how a surface near a jet affects the turbulent kinetic energy in the plume, the spatial relationship between the jet plume and surface needed to generate surface trailing-edge noise, and differences between heated and unheated jet flows with respect to surfaces.

Flow↗
DOE OSTI2022

Real-Time Hardware-in-the-Loop Testbed to Evaluate FLISR Implemented with OpenFMB

With the increasing complexity of the distribution smart grid architecture, algorithms such as the fault location, isolation, and service restoration (FLISR) scheme rely on robust communications that are resilient to natural and man-made adverse conditions and exhibit robustness. Existing communications infrastructure for information exchange are centralized at the distribution management system, with very little autonomy or intelligence at the grid-edge. As a first step towards achieving grid-edge self-healing, this paper aims to bridge this shortcoming by implementing a centrally coordinated rules-based FLISR scheme and integrating it with Open Field Message Bus (OpenFMB), which is a flexible publish-subscribe architecture with the potential to enable point-to-multipoint communications and is more robust and resilient to natural and man-made adverse conditions. A proof of concept is developed to validate the centrally coordinated FLISR and OpenFMB mounted on an SEL-3360 computer that interacts with a simple feeder network of five SEL-651R relays, an SEL-3530 RTAC, and a hardware-in-the-loop testbed. Results demonstrate the efficacy of this approach in enabling direct, low-latency information exchange. OpenFMB's publish-subscribe data model also opens new ways to enable grid-edge interoperability among devices of different vendors interacting with different protocols.

Sundararajan, Aditya↗
DOE OSTI2024

Semi-inclusive single-jet production in DIS at next-to-leading order in the Color Glass Condensate

Within the Color Glass Condensate (CGC) effective field theory, we derive the next-to-leading order (NLO) cross-section for the single-jet semi-inclusive cross-section in deep inelastic scattering (DIS) at small x, for both longitudinally and transversely polarized virtual photons. We provide analytic expressions, valid at finite N c and suitable for numerical evaluation, for both the cross-section differential in rapidity and transverse momentum and the cross-section differential in rapidity only. Our NLO formulae demonstrate that the very forward rapidity regime is plagued by large double logarithmic corrections coming from phase space constraints on soft gluons close to the kinematic threshold for jet production. A joint resummation of small-x and threshold logarithms at single logarithmic accuracy is proposed to remedy the instability of the cross-section in this regime. By integrating over the single-jet phase space, we recover known results for the NLO DIS structure functions at small x, previously obtained using the optical theorem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Observational study of relationships between entrainment rate, homogeneity of mixing, and cloud droplet relative dispersion

The entrainment–mixing process is key to the cloud’s dynamical and microphysical processes. However, to the best of our knowledge, no study has quantitatively linked entrainment rate and homogeneity of mixing. Additionally, their combined effects on cloud droplet relative dispersion and physical mechanisms are even more unclear. This study analyzed the aircraft measurements of cumulus clouds collected in the Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems field campaign to identify these relationships. The relationship between the entrainment rate and homogeneous mixing degree was found to be moderately positive, and the underlying mechanisms related to mixing and evaporation time scales and environmental relative humidity were explored. The relationship between relative dispersion and entrainment rate changes from positive to negative with increasing entrainment rate, depending on the dominance of evaporation of large or small droplets. The relative dispersion first increases and then decreases with increasing homogeneous mixing degree, validating the results of previous model simulations. Further, the results shed new light on understanding the interactions between cloud microphysics and cloud dynamics through turbulent entrainment and mixing processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Modelling single atom catalysts for water splitting and fuel cells: A tutorial review

Here, in this tutorial review, we report the state-of-the-art of the modeling approaches of Single Atom Catalysts (SAC) for water splitting and fuel cells reactions. The discussion applies for Hydrogen Evolution Reaction (HER), Oxygen Reduction Reaction (OER), Hydrogen Oxidation Reaction (HOR), and Oxygen Reduction Reaction (ORR). The main scope of this work is to underline the relevant aspects of SACs modelling. On the one hand, the review could help computational chemists aiming to start the study of SACs. On the other hand, experimentalists could find the critical analysis of DFT results of interest to understand better the strengths and weaknesses of simulations, and how to interpret computational results. After an introductory section of SACs, we start by briefly presenting the state-of-the-art methodologies. Then, we analyze the critical aspects for a reliable prediction of the electronic properties, and we discuss the robustness of the structural models and ways to validate them. Furthermore, we discuss the main approaches to predict catalytic activity and selectivity, which is the final goal of the computational catalysis. We conclude this review with a critical analysis of the current challenges in the field, and the main limitations of the modeling approaches that are described.

25 ENERGY STORAGE↗