Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “height estimation”

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.

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

At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Thermal Infrared Hot Spot and Dependence on Canopy Geometry

We perform theoretical calculations of the canopy thermal infrared (TIR) hot spot using a first principles 3-D model described earlier. Various theoretical canopies of varying leaf size and for differing canopy height are used to illustrate the magnitude of the TIR effect. Our results are similar to predicted behavior in the reflective hot spot as a function of canopy geometry and comparable to TIR measurements from the literature and our own simple ground experiments. We apply the MODTRAN atmospheric code to estimate the at-sensor variation in brightness temperature with view direction in the solar principal plane. For simple homogeneous canopies, we predict canopy thermal infrared hot spot variations of 2 degrees C at the surface with respect to nadir viewing. Dependence on leaf size is weak as long as the ratio of leaf size to canopy height is maintained. However, the angular width of the hot spot increases as the ratio of leaf diameter to canopy height increases. Atmospheric effects minimize but do not eliminate the TIR hot spot at satellite altitudes.

Smith, James A.↗
DOE OSTI2026

Differences in urban plant community compositions across an urban-rural gradient in Knoxville, TN

Urban forests, or vegetation in areas under heavy human influence, provide many ecosystem services to urban residents such as localized cooling via evapotranspiration, shade, filtering of air pollution, and the associated health benefits of natural spaces. In order to quantify the magnitude of localized cooling by trees growing in varying levels of urbanization (based on % impervious surfaces, e.g., buildings, pavement), urban forest species composition, tree size, and tree density must be characterized. As a part of Oak Ridge National Laboratory’s (ORNL) urban forest temperature study, we conducted tree censuses in five Knoxville city parks where ORNL meteorological stations are deployed. Moreover, we measured every woody plant ≥ 5 cm diameter at breast height (DBH) within a 50 m radius of each site’s meteorological station for its DBH and species identification. When possible, individuals were identified down to species. Certain genera (Quercus spp., Carya spp., Pinus spp.) were identified down to genera in interest of time. Individual and total site basal area were calculated from measured DBH data. Results show notable differences in urban plant community compositions and total woody plant basal area across sites, with more urban sites closer to downtown (West View and SEEED) having lower tree basal area than the more suburban sites (West Hills, Cumberland Estates, and Victor Ashe). We identified 54 species across all sites, with West Hills and Victor Ashe having the highest species diversity. Our results show differences in forest compositions and sizes across Knoxville, which are currently informing ORNL’s evapotranspiration estimates for each site. Data Summary: Census data for West Hills (WH), Cumberland Estates (CE), Victor Ashe (VA), West View (WV), and Socially Equal Energy Efficient Development or SEEED (SD) urban forests in Knoxville, TN, USA, including tree size based on diameter at breast height (DBH; 1.3 m), species identification (Latin and common names), and basal area per stem (BA=π×[.5*DBH]^2). Field data are summarized in this file: “Community_Composition_Data.CSV”. Site-specific data detailing each site’s coordinates, number of stems measured at DBH, average tree DBH, α-diversity (number of species present), and total site basal area (sum of individual basal areas per site) are in this file: “Site_Comparisons.CSV”.

Warren, Jeffrey [ORNL] (ORCID:0000000206804697)↗
NASA NTRS2006

Implementation of Cloud Retrievals for Tropospheric Emission Spectrometer (TES) Atmospheric Retrievals: Part 1. Description and Characterization of Errors on Trace Gas Retrievals

We develop an approach to estimate and characterize trace gas retrievals in the presence of clouds in high spectral measurements of upwelling radiance in the infrared spectral region (650-2260/cm). The radiance contribution of clouds is parameterized in terms of a set of frequency-dependent nonscattering optical depths and a cloud height. These cloud parameters are retrieved jointly with surface temperature, emissivity, atmospheric temperature, and trace gases such as ozone from spectral data. We demonstrate the application of this approach using data from the Tropospheric Emission Spectrometer (TES) and test data simulated with a scattering radiative transfer model. We show the value of this approach in that it results in accurate estimates of errors for trace gas retrievals, and the retrieved values improve over the initial guess for a wide range of cloud conditions. Comparisons are made between TES retrievals of ozone, temperature, and water to model fields from the Global Modeling and Assimilation Office (GMAO), temperature retrievals from the Atmospheric Infrared Sounder (AIRS), tropospheric ozone columns from the Goddard Earth Observing System (GEOS) GEOS-Chem, and ozone retrievals from the Total Ozone Mapping Spectrometer (TOMS). In each of these cases, this cloud retrieval approach does not introduce observable biases into TES retrievals.

aerosols↗
NASA NTRS1976

Mariner 10 - Mercury atmosphere

Reduction of data from the three Mariner 10 encounters to this date have allowed identification of helium and hydrogen as atmospheric constituents. Subsolar point densities are estimated at 4500 per cu cm for He and 8 per cu cm for the thermal component of H. A nonthermal component in H with a scale height of about 70 km has been observed near the limb off the subsolar point, providing a total apparent number density of 90 per cu cm. Upper limits on other atmospheric constituents have been reduced an order of magnitude. A very tentative identification of O has been obtained but the uncertainty is large and we require further data reduction for confirmation.

Broadfoot, A. L.↗
NASA NTRS1987

A flare event of the long-period RS Canum Venaticorum system IM Pegasi

The characteristics of a flare event detected on the long-period RS CVn system IM Pegasi are reported. The low-resolution spectrum show enhancements of up to a factor of five in some emission lines. All of the ultraviolet emission lines normally visible are enhanced significantly more than the normal 30 rotational modulation. Emission fluxes of both the quiescent and flare event are used to construct models of the density and temperature variation with height. These models reveal a downward shift of the transition region during the flare. Scaled models of the quiet and flaring solar outer atmosphere are used to estimate the filling factor of the flare event at about 30 percent of the stellar surface. The pattern of line enhancements in the flare is the same as a previous event in Lambda Andromeda observed previously.

Buzasi, Derek L.↗
NASA NTRS1992

Accretion disks in active galactic nuclei - Vertically explicit models

A region of the parameter space accessible to accretion disks in AGN is explored using vertically integrated models to describe the thin-disk structure. Particular attention is paid to the role of convection. From a comparison of strongly convective solutions with varying mixing lengths to solutions obtained using a recent theory of convection developed for accretion disks, it is argued that it may be appropriate to take the mixing length to be roughly one-third of a pressure scale height when applying standard mixing-length theory to disks. Scalings are presented for various critical points in the locus of steady-state solutions, and rough estimates of time scales for behavior associated with disk instability are provided.

Cannizzo, John K.↗
NASA NTRS1992

Initial weather regimes as predictors of numerical 30-day mean forecast accuracy

Thirty 30-day mean 500-mb-height anomaly forecasts generated by the NCAR Community Climate Model (CCM) for the year 1978 are examined in order to determine if the forecast accuracy can be estimated with the initial conditions. The initial weather regimes were defined in such a way that the regimes could discriminate between the best and the worst 30-day mean forecasts run from the initial fields in this data set. On the basis of the CCM experiments, it is suggested that the accuracy of numerical 30-day mean forecasts may depend upon the accuracy with which the cyclones and their interactions with the planetary scale are predicted early in the forecast cycle, and that this accuracy may depend upon the initial conditions.

Colucci, Stephen J.↗
NASA NTRS2000

Using GPS Reflections for Satellite Remote Sensing

GPS signals that have reflected off of the ocean's surface have shown potential for use in oceanographic and atmospheric studies. The research described here investigates the possible deployment of a GPS reflection receiver onboard a remote sensing satellite in low Earth orbit (LEO). The coverage and resolution characteristics of this receiver are calculated and estimated. This mission analysis examines using reflected GPS signals for several remote sensing missions. These include measurement of the total electron content in the ionosphere, sea surface height, and ocean wind speed and direction. Also discussed is the potential test deployment of such a GPS receiver on the space shuttle. Constellations of satellites are proposed to provide adequate spatial and temporal resolution for the aforementioned remote sensing missions. These results provide a starting point for research into the feasibility of augmenting or replacing existing remote sensing satellites with spaceborne GPS reflection-detecting receivers.

Mickler, David↗
NASA NTRS2017

Altitude Registration of Limb-Scattered Radiation

One of the largest constraints to the retrieval of accurate ozone profiles from UV backscatter limb sounding sensors is altitude registration. Two methods, the Rayleigh scattering attitude sensing (RSAS) and absolute radiance residual method (ARRM), are able to determine altitude registration to the accuracy necessary for long-term ozone monitoring. The methods compare model calculations of radiances to measured radiances and are independent of onboard tracking devices. RSAS determines absolute altitude errors, but, because the method is susceptible to aerosol interference, it is limited to latitudes and time periods with minimal aerosol contamination. ARRM, a new technique introduced in this paper, can be applied across all seasons and altitudes. However, it is only appropriate for relative altitude error estimates. The application of RSAS to Limb Profiler (LP) measurements from the Ozone Mapping and Profiler Suite (OMPS) on board the Suomi NPP (SNPP) satellite indicates tangent height (TH) errors greater than 1 km with an absolute accuracy of +/-200 m. Results using ARRM indicate a approx. 300 to 400m intra-orbital TH change varying seasonally +/-100 m, likely due to either errors in the spacecraft pointing or in the geopotential height (GPH) data that we use in our analysis. ARRM shows a change of approx. 200m over 5 years with a relative accuracy (a long-term accuracy) of 100m outside the polar regions.

Ozone profiles↗
NASA NTRS2017

New Perspectives on Blowing Snow Transport, Sublimation, and Layer Thermodynamic Structure over Antarctica

Blowing snow over Antarctica is a widespread and frequent event. Satellite remote sensing using lidar has shown that blowing snow occurs over 70% of the time over large areas of Antarctica in winter. The transport and sublimation of blowing snow are important terms in the ice sheet mass balance equation and the latter is also an important part of the hydrological cycle. Until now the only way to estimate the magnitude of these processes was through model parameterization. We present a technique that uses direct satellite observations of blowing snow and model (MERRA-2) temperature and humidity fields to compute both transport and sublimation of blowing snow over Antarctica for the period 2006 to 2016. The results show a larger annual continent-wide integrated sublimation than current published estimates and a significant transport of snow from continent to ocean. The talk will also include the lidar backscatter structure of blowing snow layers that often reach heights of 200 to 300 m as well as the first dropsonde measurements of temperature, moisture and wind through blowing snow layers.

Palm, Steve↗
NASA NTRS2023

Simulation of the Solar Energetic Particle Event on 2020 May 29 Observed by Parker Solar Probe

This paper presents a stochastic three-dimensional focused transport simulation of solar energetic particles (SEPs) produced by a data-driven coronal mass ejection (CME) shock propagating through a data-driven model of coronal and heliospheric magnetic fields. The injection of SEPs at the CME shock is treated using diffusive shock acceleration of post-shock suprathermal solar wind ions. A time-backward stochastic simulation is employed to solve the transport equation to obtain the SEP time–intensity profile at any location, energy, and pitch angle. The model is applied to a SEP event on 2020 May 29, observed by STEREO-A close to ∼1 au and by Parker Solar Probe (PSP) when it was about 0.33 au away from the Sun. The SEP event was associated with a very slow CME with a plane-of-sky speed of 337 km s −1 at a height below 6 RS as reported in the SOHO/LASCO CME catalog. We compute the time profiles of particle flux at PSP and STEREO-A locations, and estimate both the spectral index of the proton energy spectrum for energies between ∼2 and 16 MeV and the equivalent path length of the magnetic field lines experienced by the first arriving SEPs. We find that the simulation results are well correlated with observations. The SEP event could be explained by the acceleration of particles by a weak CME shock in the low solar corona that is not magnetically connected to the observers.

Solar energetic particles↗
NASA NTRSDate not supplied

Spaceborne Lidar Retrievals of PM2.5 for Air Quality Studies and Applications

Fine particulate matter (PM2.5) substantially contributes to air pollution and negatively affects human health. While many studies have investigated the use of passive column-integrated aerosol optical depth to infer surface PM2.5, the use of lidar observations for air quality characterization is not nearly as extensive. Lidar measurements are critical, however, due to the vertical aerosol information they provide, including near the surface. In this presentation, we first provide an overview of various lidar-based approaches for estimating PM2.5 concentrations and then discuss how lidar measurements can assist other air quality applications. For example, estimates of PM2.5 have been obtained in a physics-based approach through CALIOP near-surface aerosol extinction retrievals, assumptions on the mass extinction efficiency, and incorporating other parameters (an aerosol hygroscopic growth factor and PM2.5/PM10 ratio). Application of this algorithm over the contiguous United States (CONUS) from 2006 to 2018 yielded larger PM2.5 values over the eastern and western CONUS (~10-15 μg/m³) and lower PM2.5 levels in the central CONUS (~5 μg/m³). These spatial patterns were similar to those from gridded PM2.5 concentrations obtained through in situ measurements at ground stations operated by the US Environmental Protection Agency. In another approach, the Cloud Aerosol Transport System (CATS) lidar was used with the Goddard Earth Observing System (GEOS) model in a 1D ensemble-based variational technique to obtain PM2.5 over the US and Europe, and the spatial patterns of the CATS/GEOS based PM2.5 concentrations generally captured those from surface stations (with corresponding hourly EPA PM2.5 vs CATS PM2.5 statistics of R=0.4 and bias=1.5 μg/m³). In our recent work, as part of the Models, In situ, and Remote sensing of Aerosols (MIRA) Working Group, we have applied both the CALIOP and CATS/GEOS based approaches over the highly polluted country of India during the post-monsoon season (September-October 2016). We derived elevated levels of two-month mean PM2.5 (~100 μg/m³) in northern India, especially near New Delhi. These high PM2.5 concentrations in the Indo-Gangetic plain are driven in large part from the seasonal burning of crop residue and meteorological conditions typical at this time of the year, such as low wind speeds and a shallow boundary layer. While the satellite-derived PM2.5 moderately replicates (R = ~0.7-0.9) the spatial variability in the two-month mean of surface in situ PM2.5 from monitoring sites operated by the Central and State Pollution Control Boards, we show results from specific scenes for which there are large deviations between the satellite-derived PM2.5 and in situ measurements. Other current work on this topic focuses on developing PM2.5 estimates using airborne high spectral resolution lidar measurements through machine learning regression algorithms and involves several parameters (e.g., aerosol extinction, color ratio, lidar ratio). Application of this method over major metropolitan areas in the US and Asia have resulted in high correlations (R = 0.93) with surface measurements. This airborne lidar approach can be adapted to spaceborne lidar measurements, and all three of these approaches can be applied to ESA’s EarthCARE Atmospheric Lidar instrument, setting the stage for the future Cloud Aerosol Lidar for Global Scale Observations of the Ocean-Land Atmosphere System (CALIGOLA) mission. Ultimately, beyond estimates of PM2.5, the aerosol vertical distribution from lidars can benefit studies involving passive sensor approaches for PM2.5 proxies (including from geostationary satellites), wildfire smoke plume injection heights, volcanic emissions (e.g., ash height retrievals), and aerosol/air quality model assimilation, evaluation, and forecasts.

Travis D Toth↗
NASA NTRS2012

A Parametric Study of Erupting Flux Rope Rotation: Modeling the 'Cartwheel CME' on 9 April 2008

The rotation of erupting filaments in the solar corona is addressed through a parametric simulation study of unstable, rotating flux ropes in bipolar force-free initial equilibrium. The Lorentz force due to the external shear-field component and the relaxation of tension in the twisted field are the major contributors to the rotation in this model, while reconnection with the ambient field is of minor importance, due to the field's simple structure. In the low-beta corona, the rotation is not guided by the changing orientation of the vertical field component's polarity inversion line with height. The model yields strong initial rotations which saturate in the corona and differ qualitatively from the profile of rotation vs. height obtained in a recent simulation of an eruption without preexisting flux rope. Both major mechanisms writhe the flux rope axis, converting part of the initial twist helicity, and produce rotation profiles which, to a large part, are very similar within a range of shear-twist combinations. A difference lies in the tendency of twist-driven rotation to saturate at lower heights than shear-driven rotation. For parameters characteristic of the source regions of erupting filaments and coronal mass ejections, the shear field is found to be the dominant origin of rotations in the corona and to be required if the rotation reaches angles of order 90 degrees and higher; it dominates even if the twist exceeds the threshold of the helical kink instability. The contributions by shear and twist to the total rotation can be disentangled in the analysis of observations if the rotation and rise profiles are simultaneously compared with model calculations. The resulting twist estimate allows one to judge whether the helical kink instability occurred. This is demonstrated for the erupting prominence in the "Cartwheel CME" on 9 April 2008, which has shown a rotation of approximately 115 deg. up to a height of 1.5 Solar R above the photosphere. Out of a range of initial equilibria which include strongly kink-unstable (Phi = 5 pi), weakly kink-unstable (Phi = 3.5 pi), and kink-stable (Phi = 2.5 pi) configurations, only the evolution of the weakly kink-unstable flux rope matches the observations in their entirety.

initiation and propagation↗
NASA NTRS1998

[MODIS Investigation]

The objectives of the last six months were: (1) Revise the algorithms for the Fluorescence Line Height (FLH) and Chlorophyll Fluorescence Efficiency (CFE) products, especially the data quality flags; (2) Revise the MOCEAN validation plan; (3) Deploy and recover bio-optical instrumentation at the Hawaii Ocean Time-series (HOT) site as part of the Joint Global Ocean Flux Study (JGOFS); (4) Prepare for field work in the Antarctic Polar Frontal Zone as part of JGOFS; (5) Submit manuscript on bio-optical time scales as estimated from Lagrangian drifters; (6) Conduct chemostat experiments on fluorescence; (7) Interface with the Global Imager (GLI) science team; and (8) Continue development of advanced data system browser. We are responsible for the delivery of two at-launch products for AM-1: Fluorescence line height (FLH) and chlorophyll fluorescence efficiency (CFE). We also considered revising the input chlorophyll, which is used to determine the degree of binning. We have refined the quality flags for the Version 2 algorithms. We have acquired and installed a Silicon Graphics Origin 200. We are working with the University of Miami team to develop documentation that will describe how the MODIS ocean components are linked together.

Abbott, Mark R.↗
NASA NTRS2017

The Use of Sun Elevation Angle for Stereogrammetric Boreal Forest Height in Open Canopies

Stereogrammetry applied to globally available high resolution spaceborne imagery (HRSI; less than 5 m spatial resolution) yields fine-scaled digital surface models (DSMs) of elevation. These DSMs may represent elevations that range from the ground to the vegetation canopy surface, are produced from stereoscopic image pairs (stereo pairs) that have a variety of acquisition characteristics, and have been coupled with lidar data of forest structure and ground surface elevation to examine forest height. This work explores surface elevations from HRSI DSMs derived from two types of acquisitions in open canopy forests. We (1) apply an automated mass-production stereogrammetry workflow to along-track HRSI stereo pairs, (2) identify multiple spatially coincident DSMs whose stereo pairs were acquired under different solar geometry, (3) vertically co-register these DSMs using coincident spaceborne lidar footprints (from ICESat-GLAS) as reference, and(4) examine differences in surface elevations between the reference lidar and the co-registered HRSI DSMs associated with two general types of acquisitions (DSM types) from different sun elevation angles. We find that these DSM types, distinguished by sun elevation angle at the time of stereo pair acquisition, are associated with different surface elevations estimated from automated stereogrammetry in open canopy forests. For DSM values with corresponding reference ground surface elevation from spaceborne lidar footprints in open canopy northern Siberian Larix forests with slopes less than10, our results show that HRSI DSM acquired with sun elevation angles greater than 35deg and less than 25deg (during snow-free conditions) produced characteristic and consistently distinct distributions of elevation differences from reference lidar. The former include DSMs of near-ground surfaces with root mean square errors less than 0.68 m relative to lidar. The latter, particularly those with angles less than 10deg, show distributions with larger differences from lidar that are associated with open canopy forests whose vegetation surface elevations are captured. Terrain aspect did not have a strong effect on the distribution of vegetation surfaces. Using the two DSM types together, the distribution of DSM-differenced heights in forests (6.0 m, sigma = 1.4 m) was consistent with the distribution of plot-level mean tree heights (6.5m, sigma = 1.2 m). We conclude that the variation in sun elevation angle at time of stereo pair acquisition can create illumination conditions conducive for capturing elevations of surfaces either near the ground or associated with vegetation canopy. Knowledge of HRSI acquisition solar geometry and snow cover can be used to understand and combine stereogrammetric surface elevation estimates to co-register rand difference overlapping DSMs, providing a means to map forest height at fine scales, resolving the vertical structure of groups of trees from spaceborne platforms in open canopy forests.

Paul M Montesano↗
NASA NTRS1994

Ionospheric calibration for single frequency altimeter measurements

This study is a preliminary analysis of the effectiveness (in terms of altimeter calibration accuracy) of various ionosphere models and the Global Positioning System (GPS) to calibrate single frequency altimeter height measurements for ionospheric path delay. In particular, the research focused on ingesting GPS Total Electron Content (TEC) data into the physical Parameterized Real-Time Ionospheric Specification Model (PRISM), which estimates the composition of the ionosphere using independent empirical and physical models and has the capability of adjusting to additional ionospheric measurements. Two types of GPS data were used to adjust the PRISM model: GPS receiver station data mapped from line-of-sight observations to the vertical at the point of interest and a grid map (generated at the Jet Propulsion Laboratory) of GPS derived TEC in a sun-fixed longitude frame. The adjusted PRISM TEC values, as well as predictions by the International Reference Ionosphere (IRI-90), a climatological (monthly mean) model of the ionosphere, were compared to TOPEX dual-frequency TEC measurements (considered as truth) for a number of TOPEX sub-satellite tracks. For a 13.6 GHz altimeter, a Total Electron Content (TEC) of 1 TECU 10(exp 16) electrons/sq m corresponds to approximately 0.218 centimeters of range delay. A maximum expected TEC (at solar maximum or during solar storms) of 10(exp 18) electrons/sq m will create 22 centimeters of range delay. Compared with the TOPEX data, the PRISM predictions were generally accurate within the TECU when the sub-satellite track of interest passed within 300 to 400 km of the GPS TEC data or when the track passed through a night-time ionosphere. If neither was the case, in particular if the track passed through a local noon ionosphere, the PRISM values differed by more than 10 TECU and by as much as 40 TECU. The IRI-90 model, with no current ability to unseat GPS data, predicted TEC to a slightly higher error of 12 TECU. The performance of PRISM is very promising for predicting TEC and will prove useful for calibrating single frequency altimeter height measurements for ionospheric path delay. When adjusted to the GPS line-of-sight data the PRISM URSI empirical model predicted TEC over a day's period to within a global error of 8.60 TECU rms during a nighttime ionosphere and 9.74 TECU rms during the day. When adjusted to the GPS derived TEC grid, the PRISM parametrized model predicted TEC to within an error of 8.47 TECU rms for a nighttime ionosphere and 12.83 TECU rms during the day. However, the grid cannot be considered globally due to the lack of sufficient numbers of GPS stations and large latitude gaps in GPS data. It is the opinion of the authors that using the PRISM model and adjusting to the global sun-fixed TEC grid regenerated with a localized weighted interpolation offers the best possibility of meeting the 10 TECU global rms (or 2 cm at 13.6 GHz) ionosphere range correction accuracy requirement of TOPEX/Poseidon and should be the subject of further study. However, it is clear that the anticipated requirement of 34 TECU global rms for TOPEX/Poseidon Follow-On (corresponding to the TOPEX/Poseidon performance) can not be met with any realizable combination of existing models and data assimilation schemes.

Schreiner, William S.↗
DOE OSTI2022

Limitations of reanalysis data for wind power applications

Wind energy resource estimates commonly depend on simulated wind speed profiles generated by reanalysis or weather models due to the lack of long time series measurements with sufficient coverage at relevant heights (roughly 90 m above ground). However, modeled data, including reanalyses, can be noisy and display a wide range of biases and errors, variously attributed to terrain effects, poor coverage of assimilated inputs, and model resolution. Wind generation records, if available at high temporal and geographical resolution, can provide a proxy for wind measurements and allow for evaluation of reanalyses and weather model wind time series. We use a 7-year-long data set of hourly, plant-level generation records from over 100 wind plants across Texas to evaluate two commonly used reanalysis data sets (MERRA2 and ERA5). Additionally, we use 1-year of records (2019) to evaluate an operational, high-resolution regional weather modeling product (HRRR v3). We find that across the region, and across all modeling products, the modeled representation of wind generation (i.e., wind speeds at hub heights passed through a power curve) has relatively small mean errors when aggregated daily, but that accuracy and hourly correlation have a strong diurnal sensitivity. Accuracy and correlation systematically decline through the evening and markedly improve after sunrise. These diurnal patterns persist even in the highest resolution model tested (HRRR v3). We hypothesize the nighttime decline in accuracy is mostly due to poorly represented boundary layer conditions, perhaps related to model representation of stability, while other uncertainties (such as wake effects) play a secondary role.

17 WIND ENERGY↗
DOE OSTI2023

Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules

Theoretical characterization of reactions of complex molecules depends on providing consistent accuracy for the relative energies of intermediates and transition states. Here we employ the DLPNO-CCSD(T) method with core–valence correlation, large basis sets, and extrapolation to the CBS limit to provide benchmark values for Diels–Alder transition states leading to competitive strained pentacyclic adducts. We then used those benchmarks to test a diverse set of wave function and density functional methods for the absolute and relative barrier heights of these transition states. Our results show that only a few of the tested density functionals can predict the absolute barrier heights satisfactorily, although relative barrier heights are more accurate. The most accurate functionals tested are ωB97M-V, M11plus, ωB97X-V, PBE-D3(0), M11, and MN15 with MUDs from best estimates less than 3.0 kcal. Furthermore, these findings can guide selection of density functionals for future studies of crowded, strained transition states of large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗