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NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
NASA NTRS2016

Arctic Sea Ice Simulation in the PlioMIP Ensemble

Eight general circulation models have simulated the mid-Pliocene warm period (mid-Pliocene, 3.264 to 3.025 Ma) as part of the Pliocene Modelling Intercomparison Project (PlioMIP). Here, we analyse and compare their simulation of Arctic sea ice for both the pre-industrial period and the mid-Pliocene. Mid-Pliocene sea ice thickness and extent is reduced, and the model spread of extent is more than twice the pre-industrial spread in some summer months. Half of the PlioMIP models simulate ice-free conditions in the mid-Pliocene. This spread amongst the ensemble is in line with the uncertainties amongst proxy reconstructions for mid-Pliocene sea ice extent. Correlations between mid-Pliocene Arctic temperatures and sea ice extents are almost twice as strong as the equivalent correlations for the pre-industrial simulations. The need for more comprehensive sea ice proxy data is highlighted, in order to better compare model performances.

simulation↗
NASA NTRS2024

Sentinel-1 Snow Depth Assimilation to Improve River Discharge Estimates in the Western European Alps

Seasonal snow is an important water source and contributor to river discharge in mountainous regions. Therefore the amount of snow and its distribution are necessary inputs for hydrological modeling. Recent research has shown the potential of the Sentinel-1 radar satellite to map snow depth (SD) at sub-kilometer resolution in mountainous regions. In this study we assimilate these new SD retrievals into the Noah-Multiparameterization land surface model using an ensemble Kalman filter for the western European Alps. The land surface model was coupled to the Hydrological Modeling and Analysis Platform (HyMAP), a global flow routing scheme that provides simulations of routed river discharge. The performance with different precipitation forcing inputs, namely MERRA-2 (with and without gauge based correction) and ERA5, was compared based on in situ precipitation and SD stations, with ERA5 leading to the best SD performance. The Sentinel-1 based data assimilation (DA) results show small but systematic improvements for SD estimates, with the mean absolute error reducing from 36.4 cm for the open loop (OL) to 35.6 cm for the DA across all stations and timesteps, improving 318 out of 516 in situ sites. The DA updates in SD also result in enhanced snow water equivalent and discharge simulations. The median temporal correlation between discharge simulations and measurements increases from 0.73 to 0.78 for the DA. This study demonstrates the utility of the Sentinel-1 SD retrievals to improve not only the representation of snow in mountain ranges, but also the snow melt contribution to river discharge, and hydrological modeling in general.

Isis Brangers↗
NASA NTRS1994

The kinematics of dense clusters of galaxies. 3: Comparison with cosmological models

We compare the combined distribution of 31 group and 25 cluster velocity dispersions with the ensemble of 32 models for the formation and evolution of large-scale structure examined by Weinberg & Cole (1992). The models include Gaussian and non-Gaussian initial fluctuations, different power law spectra (n = -1, n = 0, n = -2, 'pancake'), flat (Omega = 1) and open (Omega = 0.2) cosmologies, and unbiased (b(sub 8) = 1) and biased (b(sub 8) = 2) galaxy formation. The set of initial conditions we test, although limited, samples enough parameter space to indicate which general classes of models are consistent with the data. The two Gaussian, n = -1 models which best approximate the standard and open Cold Dark Matter (CDM) models do not match the observed distribution of velocity dispersions; models with b(sub 8) = 2 and Omega = 1 ('standard') or b(sub 8) = 1 and Omega = 0.2 ('open') predict too large a ratio of low to high velocity dispersion systems. A 'COBE-normalized' CDM model with b(sub 8) = 1 and Omega = 1 produces clusters with velocity dispersions higher than those measured. All three models overestimate the total abundance of systems.

Zabludoff, Ann I.↗
NASA NTRS2000

Predictability of the 1997 and 1998 South Asian Summer Monsoons

The predictability of the 1997 and 1998 south Asian summer monsoon winds is examined from an ensemble of 10 Atmospheric General Circulation Model (AGCM) simulations with prescribed sea surface temperatures (SSTs) and soil moisture, The simulations are started in September 1996 so that they have lost all memory of the atmospheric initial conditions for the periods of interest. The model simulations show that the 1998 monsoon is considerably more predictable than the 1997 monsoon. During May and June of 1998 the predictability of the low-level wind anomalies is largely associated with a local response to anomalously warm Indian Ocean SSTs. Predictability increases late in the season (July and August) as a result of the strengthening of the anomalous Walker circulation and the associated development of easterly low level wind anomalies that extend westward across India and the Arabian Sea. During these months the model is also the most skillful with the observations showing a similar late-season westward extension of the easterly CD wind anomalies. The model shows little predictability or skill in the low level winds over southeast Asia during, 1997. Predictable wind anomalies do occur over the western Indian Ocean and Indonesia, however, over the Indian Ocean they are a response to SST anomalies that were wind driven and they show no skill. The reduced predictability in the low level winds during 1997 appears to be the result of a weaker (compared with 1998) simulated anomalous Walker circulation, while the reduced skill is associated with pronounced intraseasonal activity that is not well captured by the model. Remarkably, the model does produce an ensemble mean Madden-Julian Oscillation (MJO) response that is approximately in phase with (though weaker than) the observed MJ0 anomalies. This is consistent with the idea that SST coupling may play an important role in the MJO.

Schubert, Siegfred D.↗
NASA NTRS2018

Global Patterns of Crop Yield Stability Under Additional Nutrient and Water Inputs

Agricultural production must increase to feed a growing and wealthier population, as well as to satisfy increasing demands for biomaterials and biomass-based energy. At the same time, deforestation and land-use change need to be minimized in order to preserve biodiversity and maintain carbon stores in vegetation and soils. Consequently, agricultural land use needs to be intensified in order to increase food production per unit area of land. Here we use simulations of AgMIP's Global Gridded Crop Model Intercomparison (GGCMI) phase 1 to assess implications of input-driven intensification (water, nutrients) on crop yield and yield stability, which is an important aspect in food security. We find region- and crop-specific responses for the simulated period 1980+/-2009 with broadly increasing yield variability under additional nitrogen inputs and stabilizing yields under additional water inputs (irrigation), reflecting current patterns of water and nutrient limitation. The different models of the GGCMI ensemble show similar response patterns, but model differences warrant further research on management assumptions, such as variety selection and soil management, and inputs as well as on model implementation of different soil and plant processes, such as on heat stress, and parameters. Higher variability in crop productivity under higher fertilizer input will require adequate buffer mechanisms in trade and distribution/storage networks to avoid food price volatility.

Maize↗
NASA NTRS2017

Microphysics in Goddard Multi-Scale Modeling Systems

Advances in computing power allow atmospheric prediction and general circulation models to be run at progressively finer scales of resolution, using increasingly more sophisticated physical parameterizations. The representation of cloud microphysical processes is one of key components of these models. In addition, over the past decade both research and operational numerical weather prediction models have started using more complex microphysical schemes that were originally developed for high-resolution cloud-resolving models (CRMs). In the paper, we described different microphysics schemes that are used in Goddard Multi-scale Modeling System. There are three major models, Goddard Cumulus Ensemble (GCE), NASA Unified Weather Research Forecast (NU-WRF) and Multi-scale Modeling Framework (MMF) model, in this modeling system. The microphysics schemes are Goddard three class ice (3ICE) and four class (4ICE) scheme, Morrison two moments (2M) 3ICE, Colorado State University Regional Atmospheric Modeling System (RAMS) 2M five class ice (5ICE) and spectral bin microphysics schemes. The performance of these schemes are examined and compared with radar and satellite observation. In addition, the inter-comparison with different microphysics schemes are conducted. Current and future observations needed for microphysics schemes evaluation as well as major characteristics of current microphysics are discussed.

Tao, W.-K.↗
NASA NTRS2013

Ensemble Forecasting of Coronal Mass Ejections Using the WSA-ENLIL with CONED Model

The combination of the Wang-Sheeley-Arge (WSA) coronal model, ENLIL heliospherical model version 2.7, and CONED Model version 1.3 (WSA-ENLIL with CONED Model) was employed to form ensemble forecasts for 15 halo coronal mass ejections (halo CMEs). The input parameter distributions were formed from 100 sets of CME cone parameters derived from the CONED Model. The CONED Model used image processing along with the bootstrap approach to automatically calculate cone parameter distributions from SOHO/LASCO imagery based on techniques described by Pulkkinen et al. (2010). The input parameter distributions were used as input to WSA-ENLIL to calculate the temporal evolution of the CMEs, which were analyzed to determine the propagation times to the L1 Lagrangian point and the maximum Kp indices due to the impact of the CMEs on the Earth's magnetosphere. The Newell et al. (2007) Kp index formula was employed to calculate the maximum Kp indices based on the predicted solar wind parameters near Earth assuming two magnetic field orientations: a completely southward magnetic field and a uniformly distributed clock-angle in the Newell et al. (2007) Kp index formula. The forecasts for 5 of the 15 events had accuracy such that the actual propagation time was within the ensemble average plus or minus one standard deviation. Using the completely southward magnetic field assumption, 10 of the 15 events contained the actual maximum Kp index within the range of the ensemble forecast, compared to 9 of the 15 events when using a uniformly distributed clock angle.

coronal mass↗
NASA NTRS2015

"Intelligent Ensemble" Projections of Precipitation and Surface Radiation in Support of Agricultural Climate Change Adaptation

Earth's climate is changing and will continue to change into the foreseeable future. Expected changes in the climatological distribution of precipitation, surface temperature, and surface solar radiation will significantly impact agriculture. Adaptation strategies are, therefore, required to reduce the agricultural impacts of climate change. Climate change projections of precipitation, surface temperature, and surface solar radiation distributions are necessary input for adaption planning studies. These projections are conventionally constructed from an ensemble of climate model simulations (e.g., the Coupled Model Intercomparison Project 5 (CMIP5)) as an equal weighted average, one model one vote. Each climate model, however, represents the array of climate-relevant physical processes with varying degrees of fidelity influencing the projection of individual climate variables differently. Presented here is a new approach, termed the "Intelligent Ensemble, that constructs climate variable projections by weighting each model according to its ability to represent key physical processes, e.g., precipitation probability distribution. This approach provides added value over the equal weighted average method. Physical process metrics applied in the "Intelligent Ensemble" method are created using a combination of NASA and NOAA satellite and surface-based cloud, radiation, temperature, and precipitation data sets. The "Intelligent Ensemble" method is applied to the RCP4.5 and RCP8.5 anthropogenic climate forcing simulations within the CMIP5 archive to develop a set of climate change scenarios for precipitation, temperature, and surface solar radiation in each USDA Farm Resource Region for use in climate change adaptation studies.

Taylor, Patrick C.↗
NASA NTRS2012

Understanding Climate Policy Data Needs. NASA Carbon Monitoring System Briefing: Characterizing Flux Uncertainty, Washington D.C., 11 January 2012

Climate policy in the United States is currently guided by public-private partnerships and actions at the local and state levels. This mitigation strategy is made up of programs that focus on energy efficiency, renewable energy, agricultural practices and implementation of technologies to reduce greenhouse gases. How will policy makers know if these strategies are working, particularly at the scales at which they are being implemented? The NASA Carbon Monitoring System (CMS) will provide information on carbon dioxide fluxes derived from observations of earth's land, ocean and atmosphere used in state of the art models describing their interactions. This new modeling system could be used to assess the impact of specific policy interventions on CO2 reductions, enabling an iterative, results-oriented policy process. In January of 2012, the CMS team held a meeting with carbon policy and decision makers in Washington DC to describe the developing modeling system to policy makers. The NASA CMS will develop pilot studies to provide information across a range of spatial scales, consider carbon storage in biomass, and improve measures of the atmospheric distribution of carbon dioxide. The pilot involves multiple institutions (four NASA centers as well as several universities) and over 20 scientists in its work. This pilot study will generate CO2 flux maps for two years using observational constraints in NASA's state-of -the-art models. Bottom-up surface flux estimates will be computed using data-constrained land and ocean models; comparison of the different techniques will provide some knowledge of uncertainty in these estimates. Ensembles of atmospheric carbon distributions will be computed using an atmospheric general circulation model (GEOS-5), with perturbations to the surface fluxes and to transport. Top-down flux estimates will be computed from observed atmospheric CO2 distributions (ACOS/GOSAT retrievals) alongside the forward-model fields, in conjunction with an inverse approach based on the CO2 model of GEOS ]Chem. The forward model ensembles will be used to build understanding of relationships among surface flux perturbations, transport uncertainty and atmospheric carbon concentration. This will help construct uncertainty estimates and information on the true spatial resolution of the top-down flux calculations. The relationship between the top-down and bottom-up flux distributions will be documented. Because the goal of NASA CMS is to be policy relevant, the scientists involved in the flux modeling pilot need to understand and be focused on the needs of the climate policy and decision making community. If policy makers are to use CMS products, they must be aware of the modeling effort and begin to design policies that can be evaluated with information. Improving estimates of carbon sequestered in forests, for example, will require information on the spatial variability of forest biomass that is far more explicit than is presently possible using only ground observations. Carbon mitigation policies being implemented by cities around the United States could be designed with the CMS data in mind, enabling sequential evaluation and subsequent improvements in incentives, structures and programs. The success of climate mitigation programs being implemented in the United States today will hang on the depth of the relationship between scientists and their policy and decision making counterparts. Ensuring that there is two-way communication between data providers and users is important for the success both of the policies and the scientific products meant to support them..

Brown, Molly E.↗
NASA NTRS2015

Simultaneous Radar and Satellite Data Storm-Scale Assimilation Using an Ensemble Kalman Filter Approach for 24 May 2011

Assimilating high-resolution radar reflectivity and radial velocity into convection-permitting numerical weather prediction models has proven to be an important tool for improving forecast skill of convection. The use of satellite data for the application is much less well understood, only recently receiving significant attention. Since both radar and satellite data provide independent information, combing these two sources of data in a robust manner potentially represents the future of high-resolution data assimilation. This research combines Geostationary Operational Environmental Satellite 13 (GOES-13) cloud water path (CWP) retrievals with Weather Surveillance Radar-1988 Doppler (WSR-88D) reflectivity and radial velocity to examine the impacts of assimilating each for a severe weather event occurring in Oklahoma on 24 May 2011. Data are assimilated into a 3-km model using an ensemble adjustment Kalman filter approach with 36 members over a 2-h assimilation window between 1800 and 2000 UTC. Forecasts are then generated for 90 min at 5-min intervals starting at 1930 and 2000 UTC. Results show that both satellite and radar data are able to initiate convection, but that assimilating both spins up a storm much faster. Assimilating CWP also performs well at suppressing spurious precipitation and cloud cover in the model as well as capturing the anvil characteristics of developed storms. Radar data are most effective at resolving the 3D characteristics of the core convection. Assimilating both satellite and radar data generally resulted in the best model analysis and most skillful forecast for this event.

Jones, Thomas A.↗
NASA NTRS2014

How Do Various Maize Crop Models Vary in Their Responses to Climate Change Factors?

Potential consequences of climate change on crop production can be studied using mechanistic crop simulation models. While a broad variety of maize simulation models exist, it is not known whether different models diverge on grain yield responses to changes in climatic factors, or whether they agree in their general trends related to phenology, growth, and yield. With the goal of analyzing the sensitivity of simulated yields to changes in temperature and atmospheric carbon dioxide concentrations [CO2], we present the largest maize crop model intercomparison to date, including 23 different models. These models were evaluated for four locations representing a wide range of maize production conditions in the world: Lusignan (France), Ames (USA), Rio Verde (Brazil) and Morogoro (Tanzania). While individual models differed considerably in absolute yield simulation at the four sites, an ensemble of a minimum number of models was able to simulate absolute yields accurately at the four sites even with low data for calibration, thus suggesting that using an ensemble of models has merit. Temperature increase had strong negative influence on modeled yield response of roughly -0.5 Mg ha(sup 1) per degC. Doubling [CO2] from 360 to 720 lmol mol 1 increased grain yield by 7.5% on average across models and the sites. That would therefore make temperature the main factor altering maize yields at the end of this century. Furthermore, there was a large uncertainty in the yield response to [CO2] among models. Model responses to temperature and [CO2] did not differ whether models were simulated with low calibration information or, simulated with high level of calibration information.

carbon dioxide↗
NASA NTRS2020

The Pliocene Model Intercomparison Project Phase 2: Large-scale Climate Features and Climate Sensitivity

The Pliocene epoch has great potential to improve our understanding of the long-term climatic and environmental consequences of an atmospheric CO2 concentration near ∼400 parts per million by volume. Here we present the large-scale features of Pliocene climate as simulated by a new ensemble of climate models of varying complexity and spatial resolution based on new reconstructions of boundary conditions (the Pliocene Model Intercomparison Project Phase 2; PlioMIP2). As a global annual average, modelled surface air temperatures increase by between 1.7 and 5.2 ∘C relative to the pre-industrial era with a multi-model mean value of 3.2 ∘C. Annual mean total precipitation rates increase by 7 % (range: 2 %–13 %). On average, surface air temperature (SAT) increases by 4.3 ∘C over land and 2.8 ∘C over the oceans. There is a clear pattern of polar amplification with warming polewards of 60∘ N and 60∘ S exceeding the global mean warming by a factor of 2.3. In the Atlantic and Pacific oceans, meridional temperature gradients are reduced, while tropical zonal gradients remain largely unchanged. There is a statistically significant relationship between a model's climate response associated with a doubling in CO2 (equilibrium climate sensitivity; ECS) and its simulated Pliocene surface temperature response. The mean ensemble Earth system response to a doubling of CO2 (including ice sheet feedbacks) is 67 % greater than ECS; this is larger than the increase of 47 % obtained from the PlioMIP1 ensemble. Proxy-derived estimates of Pliocene sea surface temperatures are used to assess model estimates of ECS and give an ECS range of 2.6–4.8 ∘C. This result is in general accord with the ECS range presented by previous Intergovernmental Panel on Climate Change (IPCC) Assessment Reports.

Pliocene Model Intercomparison Project↗
NASA NTRS2014

Background Error Covariance Estimation using Information from a Single Model Trajectory with Application to Ocean Data Assimilation into the GEOS-5 Coupled Model

An attractive property of ensemble data assimilation methods is that they provide flow dependent background error covariance estimates which can be used to update fields of observed variables as well as fields of unobserved model variables. Two methods to estimate background error covariances are introduced which share the above property with ensemble data assimilation methods but do not involve the integration of multiple model trajectories. Instead, all the necessary covariance information is obtained from a single model integration. The Space Adaptive Forecast error Estimation (SAFE) algorithm estimates error covariances from the spatial distribution of model variables within a single state vector. The Flow Adaptive error Statistics from a Time series (FAST) method constructs an ensemble sampled from a moving window along a model trajectory. SAFE and FAST are applied to the assimilation of Argo temperature profiles into version 4.1 of the Modular Ocean Model (MOM4.1) coupled to the GEOS-5 atmospheric model and to the CICE sea ice model. The results are validated against unassimilated Argo salinity data. They show that SAFE and FAST are competitive with the ensemble optimal interpolation (EnOI) used by the Global Modeling and Assimilation Office (GMAO) to produce its ocean analysis. Because of their reduced cost, SAFE and FAST hold promise for high-resolution data assimilation applications.

Data Assimilation↗
NASA NTRS2024

Predictability of the Minimum Sea Ice Extent from Winter Fram Strait Ice Area Export: Model vs Observations

Observations show predictive skill of the minimum sea ice extent (Min SIE) from late winter anomalous off-shore ice drift along the Eurasian coastline – leading to local ice thickness anomalies at the onset of the melt season – a signal then amplified by the ice-albedo feedback. We assess whether the observed seasonal predictability of September sea ice extent (Sept SIE) from Fram Strait Ice Area Export (FSIAE, a proxy for Eurasian coastal divergence) is present in Global Climate Model (GCM) large ensembles, namely the CESM2-LE, GISS-E2.1-G, FLOR-LE, CNRM-CM6-1, and CanESM5. All models show distinct periods where winter FSIAE anomalies are negatively correlated with the May sea ice thickness (May SIT) anomalies along the Eurasian coastline, and the following Sept Arctic SIE, as in observations. Counter-intuitively, several models show occasional periods where winter FSIAE anomalies are positively correlated with the following Sept SIE anomalies when the mean ice thickness is large or late in the simulation when the sea ice is thin, and/or when internal variability increases. More importantly, periods with weak correlation between FSIAE and the Sept SIE dominate, suggesting that summer melt processes dominate over late winter preconditioning and May SIT anomalies. In general, we find that the coupling between the FSIAE and ice thickness anomalies along the Eurasian coastline is an ubiquitous feature of GCMs and that the relationship with the following Sept SIE is dependent on the mean Arctic sea ice thickness.

off-shore ice drift↗
NASA NTRS2024

Multi-Agency Ensemble Forecast of Wildfire Air Quality in the United States: Toward Community Consensus of Early Warning

Wildfires pose increasing risks to human health and properties in North America. Due to large uncertainties in fire emission, transport, and chemical transformation, it remains challenging to accurately predict air quality during wildfire events, hindering our collective capability to issue effective early warnings to protect public health and welfare. Here we present a new real-time Hazardous Air Quality Ensemble System (HAQES) by leveraging various wildfire smoke forecasts from three U.S. federal agencies (NOAA, NASA, and Navy). Compared to individual models, the HAQES ensemble forecast significantly enhances forecast accuracy. To further enhance forecasting performance, a weighted ensemble forecast approach was introduced and tested. Compared to the unweighted ensemble mean, the multilinear regression weighted ensemble reduced fractional bias by 34% in the major fire regions, false alarm rate by 72%, and increased hit rate by 17%. Finally, we improved the weighted ensemble using quantile regression and weighted regression methods to enhance the forecast of extreme air quality events. The advanced weighted ensemble increased the PM2.5 exceedance hit rate by 55% compared to the ensemble mean. Our findings provide insights into the development of advanced ensemble forecast methods for wildfire air quality, offering a practical way to enhance decision-making support to protect public health.

Yunyao Li↗