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NASA NTRS2017

El Nino-Induced Tropical Ocean/Land Energy Exchange in MERRA-2 and M2AMIP

Studies have shown the correlation and connection of surface temperatures across the globe, ocean and land, related to Tropical SSTs especially El Nino. This climate variability greatly influences regional weather and hydroclimate extremes (e.g. drought and flood). In this paper, we evaluate the relationship of temperatures across the tropical oceans and continents in MERRA-2, and also in a newly developed MERRA-2 AMIP ensemble simulation (M2AMIP). M2AMIP uses the same model and spatial resolution as MERRA-2, producing the same output diagnostics over 10 ensemble members. Composite El Nino temperature data are compared with observations to evaluate the land/sea contrast, variations and phase relationship. The temperature variations are related to surface heat fluxes and the atmospheric temperatures and transport, to identify the processes that lead to the lagged redistribution of heat in the tropics and beyond. Discernable cloud, radiation and data assimilation changes accompany the onset of El Nino affecting continental regions through the progression to and following the peak values. While the model represents these variations in general, regional strengths and weaknesses can be identified.

Bosilovich, Michael G.↗

DOE OSTI2024

CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation

Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual screenings and enhanced structural exploration. Several generative models have been developed for MCG, but many struggle to consistently produce high-quality conformers for meaningful downstream applications. To address these issues, we introduce CoarsenConf, which coarse-grains molecular graphs based on torsional angles and integrates them into an SE(3)-equivariant hierarchical variational autoencoder. Through equivariant coarse-graining, we aggregate the fine-grained atomic coordinates of subgraphs connected via rotatable bonds, creating a variable-length coarse-grained latent representation. Our model uses a novel aggregated attention mechanism to restore fine-grained coordinates from the coarse-grained latent representation, enabling efficient generation of accurate conformers. Furthermore, we evaluate the chemical and biochemical quality of our generated conformers on multiple downstream applications, including property prediction and large-scale oracle-based protein docking. Overall, CoarsenConf generates more accurate conformer ensembles compared to prior generative models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

A multi‐variable framework for selecting WRF physics configurations at convection‐permitting scales: An Amazon wet‐season case study

Tropical convection over rainforests modulates atmospheric circulation and the energy and hydrological cycles across multiple scales. However, the scarcity of observations still limits our understanding of these processes. Although numerical models are utilized to investigate atmospheric physical processes, their performance depends on the choice of parameterizations and grid resolution. Here, in this work, we introduce and apply a multi‐variable, multi‐physics framework to evaluate and rank the Advanced Research Weather Research and Forecasting (WRF–ARW) configurations at 1‐km resolution over the central Amazon during the wet season. A 48‐member ensemble combines three land‐surface models (LSMs), four planetary boundary layer (PBL), and four microphysics (MP) schemes. Model performance for seven convection‐related near‐surface and boundary‐layer variables is assessed using Taylor diagrams and the Taylor skill score (TSS), analysis of variance (ANOVA)‐based sensitivity metrics, and non‐parametric rank tests. We then construct a combined, weighted TSS to identify configurations that are comparatively robust across variables. Results showed that most configurations reproduce near‐surface temperature, sensible and latent heat fluxes, and boundary‐layer height reasonably well, whereas humidity and rainfall remain challenging. LSM choice has the strongest impact on the surface fluxes and a secondary influence on near‐surface temperature and humidity, PBL schemes dominate boundary‐layer height, and MP schemes exert the largest control on rainfall. No single configuration is optimal for all variables, but the combination of Noah (LSM), Yonsei University (PBL), and Morrison (MP) emerges as the most robust configuration for this case, with the WRF single‐moment six‐class scheme (WSM6) providing a competitive, computationally cheaper MP alternative. The framework is general and can be applied to other regions, seasons, and convective regimes.

Amazon rainforest↗

DOE OSTI2021

Climate Change Projection in the Twenty-First Century Simulated by NIMS-KMA CMIP6 Model Based on New GHGs Concentration Pathways

Abstract The National Institute of Meteorological Sciences-Korea Meteorological Administration (NIMS-KMA) has participated in the Coupled Model Inter-comparison Project (CMIP) and provided long-term simulations using the coupled climate model. The NIMS-KMA produces new future projections using the ensemble mean of KMA Advanced Community Earth system model (K-ACE) and UK Earth System Model version1 (UKESM1) simulations to provide scientific information of future climate changes. In this study, we analyze four experiments those conducted following the new shared socioeconomic pathway (SSP) based scenarios to examine projected climate change in the twenty-first century. Present day (PD) simulations show high performance skill in both climate mean and variability, which provide a reliability of the climate models and reduces the uncertainty in response to future forcing. In future projections, global temperature increases from 1.92 °C to 5.20 °C relative to the PD level (1995–2014). Global mean precipitation increases from 5.1% to 10.1% and sea ice extent decreases from 19% to 62% in the Arctic and from 18% to 54% in the Antarctic. In addition, climate changes are accelerating toward the late twenty-first century. Our CMIP6 simulations are released to the public through the Earth System Grid Federation (ESGF) international data sharing portal and are used to support the establishment of the national adaptation plan for climate change in South Korea.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Seasonally Dependent Future Changes in the U.S. Midwest Hydroclimate and Extremes

This study investigates the responses of the hydroclimate and extremes in the U.S. Midwest to global warming, based on ensemble projections of phase 6 of the Coupled Model Intercomparison Project and the multimodel initial-condition large-ensemble simulations. The precipitation response features a seasonally dependent change with increased precipitation in April–May but reduced precipitation in July–August. In this work, the late-spring wetting is attributed to the enhanced low-level moisture-transporting southerlies, which are induced by regional sea level pressure anomalies linked to the poleward shift of the North American westerly jet (NAWJ). The late-summer drying is attributed to the weakened storm track, which is also linked to the poleward NAWJ shift. The seasonally dependent future changes of the Midwest precipitation are analogous to its climatological seasonal progression, which increases over late spring as the NAWJ approaches the Midwest and decreases over late summer as the NAWJ migrates away. In response to the mean precipitation changes, extremely wet late springs (April–May precipitation above the 99th percentile of the historical period) and extremely dry late summers (below the 1st percentile) will occur much more frequently, implying increased late-spring floods and late-summer droughts. Future warming in the Midwest is amplified in late summer due to the reduced precipitation. With amplified background warming and increased occurrence, future late-summer droughts will be more devastating. Our results highlight that, under a time-invariant poleward jet shift, opposite precipitation changes arise before and after the peak rainy month, leading to substantial increases in the subseasonal extremes. The severity of such climate impacts is obscured in projections of the rainy-season mean.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

Systematic Errors in Simulated L-Band Brightness Temperature in the SMAP Level-4 Soil Moisture Analysis

The NASA Soil Moisture Active Passive (SMAP) mission has been providing L-band (1.4 GHz) brightness temperature (Tb) observations since April 2015. By assimilating the Tb observations into the NASA Catchment land surface model using a spatially distributed ensemble Kalman filter (EnKF), the SMAP Level-4 Soil Moisture (L4_SM) product provides global, 3-hourly, 9-km resolution estimates of surface (0-5 cm) and root-zone (0-100 cm) soil moisture with ~2.5-day latency for use in research and applications. The EnKF-based L4_SM analysis assumes unbiased forecast errors. Consequently, the seasonally varying bias between the model forecast Tb and the observed values is removed prior to the assimilation of the SMAP Tb observations. The L4_SM system is thus designed to only correct errors in synoptic-scale and interannual variations from the long-term mean seasonal cycle while maintaining the model’s (possibly wrong) climatology. In this paper, we examine the Tb observation-minus-forecast (O-F) residuals from the L4_SM Version 7 product (computed after rescaling the Tb observations to the mean seasonal cycle of the simulated Tb). The long-term average of the Tb O-F residuals has a global mean of only 0.13 K and locally small values, ranging from -1 to 3 K. The model forecast Tb, however, still exhibits undesirable systematic errors relative to the (rescaled) Tb observations. At some locations, the time-average Tb O-F values strongly depend on surface soil moisture (SM). At the Yanco SMAP core validation site, for example, the Tb O-F residuals typically range from 5 to 15 K under dry soil moisture conditions (SM < 0.15 m3 m-3) yet are predominantly negative under wet soil moisture conditions (SM > 0.25 m3 m-3), with values ranging from 0 to -40 K. This results in soil moisture analysis increments that persistently make the soil drier under dry SM conditions and persistently make the soil wetter under wet SM conditions, suggesting an error in the dynamic range of the simulated Tb, soil moisture or soil temperature. In this paper, we describe the higher-order systematic Tb forecast errors in more detail, examine their impact on the L4_SM product quality, and explore potential avenues to improve the L4_SM algorithm.

Rolf Reichle↗

NASA NTRS2017

An Evaluation of Teleconnections Over the United States in an Ensemble of AMIP Simulations with the MERRA-2 Configuration of the GEOS Atmospheric Model

The atmospheric general circulation model that is used in NASA's Modern Era Retrospective Analysis for Research and Applications Version 2 (MERRA-2) is evaluated with respect to the relationship between large-scale teleconnection patterns and daily temperature and precipitation over the United States (US) using a ten-member ensemble of simulations, referred to as M2AMIP. A focus is placed on four teleconnection patterns that are known to influence weather and climate in the US: El Nino Southern Oscillation, the Pacific Decadal Oscillation, the North Atlantic Oscillation, and the Pacific-North American Pattern. The monthly and seasonal indices associated with the patterns are correlated with daily temperature and precipitation statistics including: (i) monthly mean 2 m temperature and precipitation, (ii) the frequency of extreme temperature events at the 90th, 95th, and 99th percentiles, and (iii) the frequency and intensity of extreme precipitation events classified at the 90th, 95th, and 99th percentiles.Correlations obtained with M2AMIP data and thus the strength of teleconnections in the free-running model are evaluated through comparison against corresponding correlations computed from observations and from MERRA-2. Overall, the strongest teleconnections in all datasets occur during the winter and coincide with the largest agreement between the observations, MERRA-2, and M2AMIP. When M2AMIP does capture the correlation seen in observations, there is a tendency for the spatial extent to be exaggerated. The weakest agreement between the data sources, for all teleconnection patterns, is in the correlation with extreme precipitation; however there are discrepancies between the datasets in the number of days with at least 1 mm of precipitation: M2AMIP has too few days with precipitation in the Northwest and the Northern Great Plains and too many days in the Northeast. In JJA, M2AMIP has too few days with precipitation in the western two-thirds of the country and too many days with precipitation along the east coast.

JJA↗

NASA NTRS2018

Improving the SMAP Level-4 Soil Moisture Product

The NASA Soil Moisture Active Passive (SMAP) mission generates, among other data sets, the Level 4 Soil Moisture (L4 SM) product. The L4 SM algorithm is based on the assimilation of SMAP radiometer brightness temperature observations into the NASA Catchment land surface model using a spatially distributed ensemble Kalman filter. The L4 SM data are published with a mean latency of approx. 2.5 days from the time of observation and provide global, three-hourly, 9 km resolution estimates of surface and root-zone soil moisture and related land surface states and fluxes. In 2018, the product was upgraded from Version 3 to Version 4. Underlying the new version is a revised modeling system that includes improved input parameter datasets for land cover, topography, and vegetation height that are based on recent, high quality space-borne remote sensing observations. Land cover inputs were updated to the GlobCover2009 product, which is based on satellite observations from the Medium Resolution Imaging Spectrometer. Topographic statistics now rely on observations from the Shuttle Radar Topography Mission. Finally, vegetation height inputs are derived from space-borne Lidar measurements. Additionally, SMAP Level-2 soil moisture retrievals and in situ soil moisture measurements were used to calibrate a particular Catchment model parameter that governs the recharge of soil moisture from the models root-zone excess reservoir into the surface excess reservoir. Specifically, the replenishment of soil moisture near the surface from below under non-equilibrium conditions was substantially reduced, which brings the models surface soil moisture more in line with the SMAP Level 2 and in situ soil moisture. Finally, the calibration of the assimilated SMAP brightness temperatures changed substantially from Version 3 to Version 4. Considerable effort went into the version upgrade, creating an expectation that the new version is improved over the old version. Indeed, some aspects of the new version are clearly better. However, other aspects are not, and on balance, the overall improvement is modest at best. In this presentation we summarize the skill of the new and old versions vs. independent in situ measurements and in terms of data assimilation diagnostics, including, for example, the statistics of the (soil moisture) analysis increments and the observation minus forecast (brightness temperatures) residuals. We share our experience with trying to improve to the L4 SM product and the lessons learned from the effort.

Reichle, Rolf↗

DOE OSTI2021

An Observationally Trained Markov Model for MJO Propagation

A Markovian stochastic model is developed for studying the propagation of the Madden-Julian Oscillation (MJO). This model represents the daily changes in real time multivariate MJO (RMM) indices as random functions of their current state and background conditions. The probability distribution function of the RMM changes is obtained using a machine learning algorithm trained to maximize MJO forecast skills using observed daily indices of RMM and different modes of variability. Skillful forecasts are obtained for lead times between 8 and 27 days. Large ensemble simulations by the stochastic model show that with monsoonal changes in the background state, MJO propagation across the Maritime Continent (MC) is most likely to be disrupted in boreal spring and summer when MJO events propagate from favorable conditions over the Indian Ocean to unfavorable ones over the MC, and predictability is higher during spring and summer when MJO activity is away from the MC region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Accelerated, scalable and reproducible AI-driven gravitational wave detection

The development of reusable artificial intelligence (AI) models for wider use and rigorous validation by the community promises to unlock new opportunities in multi-messenger astrophysics. Here we develop a workflow that connects the Data and Learning Hub for Science, a repository for publishing AI models, with the Hardware-Accelerated Learning (HAL) cluster, using funcX as a universal distributed computing service. Using this workflow, an ensemble of four openly available AI models can be run on HAL to process an entire month's worth (August 2017) of advanced Laser Interferometer Gravitational-Wave Observatory data in just seven minutes, identifying all four binary black hole mergers previously identified in this dataset and reporting no misclassifications. This approach combines advances in AI, distributed computing and scientific data infrastructure to open new pathways to conduct reproducible, accelerated, data-driven discovery. By combining a repository for artificial intelligence models and a supercomputing cluster, an entire month's worth of advanced LIGO data is analysed in just 7 min, finding all binary black hole mergers previously identified in this dataset and reporting no misclassifications.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Dataset for "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantification" Willard et al. (2025).

This data release provides all data and code used in the paper " "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantifications" Willard et al. (2025)" to model stream temperature, evaluate, and assess results. The associated manuscript explores the effect of different ensemble construction techniques across different common machine learning (ML) architectures for predictions in unmonitored basins. Modeling was done using long short-term memory (LSTM), gated recurrent unit (GRU), temporal convolution network (TCN), and extreme gradient boosting (XGBoost) models, and stream site coverage spans 1362 locations across the conterminous United States. The ensemble construction techniques investigated include ensemble by random weight initialization, differing hyperparameters, different random subsets of training data, different subselections of input features, different architectures, and Monte Carlo Dropout. The data is organized into these items items:Code repository and data for the paper " "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantifications" Willard et al. (2025).Code: stream_temp_ml_regionalization.zip contains the code repositoryData to run the code:- data_dir.zip -- contains all files that should be moved to the "DATA_DIR" variable defined in the "set_env_vars.sh" script in the code repository- metadata_dir.zip -- contains all files that should be moved to the "METADATA_DIR" variable defined in the "set_env_vars.sh" script in the code repositoryData produced by the code and used in the paper:- outputs_dir.zip - contains model output and results (outputs_dir/results), model weights (outputs_dir/models), and all other outputs used for the paper including feature importances.To cite this code, please use the following BibTeX or MLA entries:bibtex:@misc{willard2025streamensembles,author = {Jared Willard and Charuleka Varadharajan},title = {Dataset for "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantification"},year = {2024},doi = {10.15485/2527393},publisher = {ESS-DIVE Repository},url = {https://data.ess-dive.lbl.gov/datasets/doi:10.15485/2527393}}MLA: Willard, Jared, et al. Dataset for "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantification". 2025. ESS-DIVE Repository, doi:10.15485/2448016.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2020

Scaling Observation Error for Optimal Assimilation of CCI SST Data into a Regional HYCOM EnOI System

South Africa currently possesses no operational ocean forecasting system for the purpose of predicting ocean state variables including temperature,salinity and velocity. Substantial initial efforts towards this goal have been made and resulted in a system using a regional Hybrid Coordinate Ocean Model (HYCOM) along with the Ensemble Optimal Interpolation (EnOI)assimilation scheme. Assimilating only sea surface temperature (SST) observations from the Operational Sea Surface Temperature and Sea Ice Analysis (OSTIA) product into the system resulted in a degraded forecast. Aiming to address this, Climate Change Initiative (CCI) SSTs are assimilated into the system in an effort to improve the forecast skill. Observation errors in the assimilated product are used in the EnOI to determine whether more confidence should be placed in the model or observations in producing the analysis, but overconfidence in observations can shock the model and result in failure. To tweak the impact of the assimilation, a scaling factor is applied in the assimilation code. A scaling factor of 25 was found to produce a favourable result with lowest mean root mean square error (RMSE;1.098°C) between the model and observations over time. Postulating the error to be overconfident, a floor value is introduced in order to set a minimum value for the observation error thereby reducing confidence in the observations. These experiments fared less favourably with a floor value of 0.5 and a scaling factor of 15 producing the best mean RMSE (1.118°C).

Luyt, Hermann↗

NASA NTRS2015

Projections of Rapidly Rising Temperatures over Africa Under Low Mitigation

An analysis of observed trends in African annual-average near-surface temperatures over the last five decades reveals drastic increases, particularly over parts of the subtropics and central tropical Africa. Over these regions, temperatures have been rising at more than twice the global rate of temperature increase. An ensemble of high-resolution downscalings, obtained using a single regional climate model forced with the sea-surface temperatures and sea-ice fields of an ensemble of global circulation model (GCM) simulations, is shown to realistically represent the relatively strong temperature increases observed in subtropical southern and northern Africa. The amplitudes of warming are generally underestimated, however. Further warming is projected to occur during the 21st century, with plausible increases of 4-6 C over the subtropics and 3-5 C over the tropics by the end of the century relative to present-day climate under the A2 (a low mitigation) scenario of the Special Report on Emission Scenarios. High impact climate events such as heat-wave days and high fire-danger days are consistently projected to increase drastically in their frequency of occurrence. General decreases in soil-moisture availability are projected, even for regions where increases in rainfall are plausible, due to enhanced levels of evaporation. The regional downscalings presented here, and recent GCM projections obtained for Africa, indicate that African annual-averaged temperatures may plausibly rise at about 1.5 times the global rate of temperature increase in the subtropics, and at a somewhat lower rate in the tropics. These projected increases although drastic, may be conservative given the model underestimations of observed temperature trends. The relatively strong rate of warming over Africa, in combination with the associated increases in extreme temperature events, may be key factors to consider when interpreting the suitability of global mitigation targets in terms of African climate change and climate change adaptation in Africa.

climate change↗

NASA NTRS2015

Uncertainty in Twenty-First-Century CMIP5 Sea Level Projections

The representative concentration pathway (RCP) simulations included in phase 5 of the Coupled Model Intercomparison Project (CMIP5) quantify the response of the climate system to different natural and anthropogenic forcing scenarios. These simulations differ because of 1) forcing, 2) the representation of the climate system in atmosphere-ocean general circulation models (AOGCMs), and 3) the presence of unforced (internal) variability. Global and local sea level rise projections derived from these simulations, and the emergence of distinct responses to the four RCPs depend on the relative magnitude of these sources of uncertainty at different lead times. Here, the uncertainty in CMIP5 projections of sea level is partitioned at global and local scales, using a 164-member ensemble of twenty-first-century simulations. Local projections at New York City (NYSL) are highlighted. The partition between model uncertainty, scenario uncertainty, and internal variability in global mean sea level (GMSL) is qualitatively consistent with that of surface air temperature, with model uncertainty dominant for most of the twenty-first century. Locally, model uncertainty is dominant through 2100, with maxima in the North Atlantic and the Arctic Ocean. The model spread is driven largely by 4 of the 16 AOGCMs in the ensemble; these models exhibit outlying behavior in all RCPs and in both GMSL and NYSL. The magnitude of internal variability varies widely by location and across models, leading to differences of several decades in the local emergence of RCPs. The AOGCM spread, and its sensitivity to model exclusion and/or weighting, has important implications for sea level assessments, especially if a local risk management approach is utilized.

Variability↗

NASA NTRS2016

Probabilistic Modeling of Aircraft Trajectories for Dynamic Separation Volumes

With a proliferation of new and unconventional vehicles and operations expected in the future, the ab initio airspace design will require new approaches to trajectory prediction for separation assurance and other air traffic management functions. This paper presents an approach to probabilistic modeling of the trajectory of an aircraft when its intent is unknown. The approach uses a set of feature functions to constrain a maximum entropy probability distribution based on a set of observed aircraft trajectories. This model can be used to sample new aircraft trajectories to form an ensemble reflecting the variability in an aircraft's intent. The model learning process ensures that the variability in this ensemble reflects the behavior observed in the original data set. Computational examples are presented.

Lewis, Timothy A.↗

NASA NTRS2015

RACORO Continental Boundary Layer Cloud Investigations: 1. Case Study Development and Ensemble Large-Scale Forcings

Observation-based modeling case studies of continental boundary layer clouds have been developed to study cloudy boundary layers, aerosol influences upon them, and their representation in cloud- and global-scale models. Three 60 h case study periods span the temporal evolution of cumulus, stratiform, and drizzling boundary layer cloud systems, representing mixed and transitional states rather than idealized or canonical cases. Based on in situ measurements from the Routine AAF (Atmospheric Radiation Measurement (ARM) Aerial Facility) CLOWD (Clouds with Low Optical Water Depth) Optical Radiative Observations (RACORO) field campaign and remote sensing observations, the cases are designed with a modular configuration to simplify use in large-eddy simulations (LES) and single-column models. Aircraft measurements of aerosol number size distribution are fit to lognormal functions for concise representation in models. Values of the aerosol hygroscopicity parameter, kappa, are derived from observations to be approximately 0.10, which are lower than the 0.3 typical over continents and suggestive of a large aerosol organic fraction. Ensemble large-scale forcing data sets are derived from the ARM variational analysis, European Centre for Medium-Range Weather Forecasts, and a multiscale data assimilation system. The forcings are assessed through comparison of measured bulk atmospheric and cloud properties to those computed in "trial" large-eddy simulations, where more efficient run times are enabled through modest reductions in grid resolution and domain size compared to the full-sized LES grid. Simulations capture many of the general features observed, but the state-of-the-art forcings were limited at representing details of cloud onset, and tight gradients and high-resolution transients of importance. Methods for improving the initial conditions and forcings are discussed. The cases developed are available to the general modeling community for studying continental boundary clouds.

Boundary layers↗

NASA NTRSDate not supplied

Variational Coupled Loads Analysis using the Hybrid Parametric Variation Method

Time-domain coupled loads analysis (CLA)is used to determine the response of a launch vehicle and payload system to transient forces, such as liftoff, engine ignitions and shutdowns, jettison events, and atmospheric flight loads, such as buffet. CLA, using Hurty/Craig-Bampton (HCB)component models, is the accepted method for the establishment of design-level loads for launch systems. However, uncertainty in the component models flows into uncertainty in predicted system results. Uncertainty in the structural responses during launch is a significant concern because small variations in launch vehicle and payload mode shapes and their interactions can result in significant variations in system loads. Uncertainty quantification (UQ)is used to determine statistical bounds on prediction accuracy based on model uncertainty. In this paper uncertainty is treated at the HCB component-model level. In an effort to account for model uncertainties and statistically bound their effect on CLA predictions, this work combines CLA with UQ in a process termed variational coupled loads analysis (VCLA). The modeling of uncertainty using a parametric approach, in which input parameters are represented by random variables, is common, but its major drawback is the resulting uncertainty is limited to the form of the nominal model. Uncertainty in model form is one of the biggest contributors to uncertainty in complex built-up structures. Model-form uncertainty can be represented using a nonparametric approach based on random matrix theory (RMT). In this work, UQ is performed using the hybrid parametric variation (HPV)method, which combines parametric with nonparametric uncertainty at the HCB component model level. The HPV method requires the selection of dispersion values for the HCB fixed-interface (FI)eigenvalues, and the HCB mass and stiffness matrices. The dispersions are based upon component test-analysis modal correlation results. During VCLA, random component models are assembled into an ensemble of random systems using a Monte Carlo (MC)approach. CLA is applied to each of the ensemble members to produce an ensemble of system-level responses for statistical analysis. The proposed methodology is demonstrated through its application to a buffet loads analysis of NASA’s Space Launch System (SLS)during the transonic regime fifty seconds after liftoff. Core stage (CS)section shears and moments are recovered, and statistics are computed.

Uncertainty Quantification↗

DOE OSTI2022

Modeling the Electronic Absorption Spectra of the Indocarbocyanine Cy3

Accurate modeling of optical spectra requires careful treatment of the molecular structures and vibronic, environmental, and thermal contributions. The accuracy of the computational methods used to simulate absorption spectra is limited by their ability to account for all the factors that affect the spectral shapes and energetics. The ensemble-based approaches are widely used to model the absorption spectra of molecules in the condensed-phase, and their performance is system dependent. The Franck–Condon approach is suitable for simulating high resolution spectra of rigid systems, and its accuracy is limited mainly by the harmonic approximation. In this work, the absorption spectrum of the widely used cyanine Cy3 is simulated using the ensemble approach via classical and quantum sampling, as well as, the Franck–Condon approach. The factors limiting the ensemble approaches, including the sampling and force field effects, are tested, while the vertical and adiabatic harmonic approximations of the Franck–Condon approach are also systematically examined. Our results show that all the vertical methods, including the ensemble approach, are not suitable to model the absorption spectrum of Cy3, and recommend the adiabatic methods as suitable approaches for the modeling of spectra with strong vibronic contributions. We find that the thermal effects, the low frequency modes, and the simultaneous vibrational excitations have prominent contributions to the Cy3 spectrum. The inclusion of the solvent stabilizes the energetics significantly, while its negligible effect on the spectral shapes aligns well with the experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗