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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Model simulations of Plum Island Ecosystems LTER low marsh site using ELM-PFLOTRAN

Model simulations using the E3SM Land Model (ELM) coupled to the PFLOTRAN reactive transport model via the Alquimia interface. The simulations were conducted for a tidal salt marsh at the Plum Island Ecosystems LTER near Rowley, Massachusetts, USA. Model simulations were forced using site-specific tidal cycles and salinity, and the simulations used a biogeochemical reaction network including aerobic decomposition, sulfate reduction, iron reduction, and methanogenesis. Model outputs include simulated carbon stocks, carbon dioxide and methane fluxes, and porewater concentrations of key solutes related to sulfur, iron, and carbon cycling. The model simulations included a saline simulation (with tidal sulfate inputs), a fresh simulation (with low salinity and low sulfate inputs), and a saline simulation with lower vegetation productivity to represent the effect of salinity on vegetation. These simulations were conducted to demonstrate that a new model framework incorporating subsurface redox and biogeochemical interactions into a land surface model could reproduce measured surface greenhouse gas fluxes and biogeochemical dynamics in tidal marsh ecosystems, and to test whether including redox interactions in a land surface model would allow the model to resolve contrasts in biogeochemical cycling and greenhouse gas production between saline and freshwater wetlands.The data package includes gzipped tar archives (which can be expanded using standard tar and gzip utilities) of model outputs from three model configurations: saline subsurface and reduced vegetation productivity related to salinity; saline subsurface with vegetation productivity not reduced; and freshwater. Also included are code for the modified E3SM model, Alquimia interface, and PFLOTRAN reactive transport simulator in gzipped tar format; plain text parameter and configuration files; python code files for visualizing model output and defining model configurations; and model output, tide and salinity forcing, and configuration files in netCDF format. See the README.md file in the data package for a detailed description of all files contained in the package. All files are in netCDF (.nc), gzipped tar archive (.tar.gz or .tgz), or text (all other files).Updated: May 13, 2024. Model output, E3SM code, PFLOTRAN input files, and python codes for visualizing results were updated to reflect changes made for the manuscript revision. The updated archive reflects the code and model output from the final accepted manuscript. Changes included updated reaction parameters reflecting improved parameterization and additional comparisons with field measurements. E3SM code changes included better support for multiple grid cells and improved flow and transport parameterization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Geophysical and Environmental Monitoring Data, and Subsurface Flow Modelling Results for Chicken Bone Meadow, Mt. Snodgrass, Crested Butte, CO

This dataset includes geoelectrical monitoring data acquired between October 2021 and November 2022, soil moisture and temperature data, groundwater data obtained from borehole SNIB covering the period from June 2021 to September 2022, and hydrological modelling results. The data were acquired to investigate how variations in bedrock type and topography, and vegetation cover control subsurface flow dynamics. To provide insights into the subsurface flow dynamics and their controls, a monitoring transect was installed at the Chicken Bone Meadow, Mt. Snodgrass, Crested Butte, CO, measuring the spatio-temporal variations of soil moisture, soil and snow temperature, subsurface electrical resistivity variations, and groundwater dynamics. Field data are organized in a folder structure, with Electrical Resistivity Tomography (ERT) data being provided as one file per measurement, and data of the soil moisture and temperature sensors being provided as text files covering the entire monitoring period. The ‘Locations.csv’ file contains the location of all sensors, given in NAD83 – UTM Zone 13N. ERT monitoring data has been processed to filter data based on reciprocal errors (data with errors > 30% were removed), a linear error model was fitted to each survey, and to ensure a constant set of measurements for time-lapse inversion, filtered data were interpolated and assigned a 100% measurement error. Soil moisture and temperature data were acquired at 15 min intervals, and averaged to provide 1h data. Weather data and borehole data (groundwater depth, conductivity and temperature) were acquired at 30 min intervals, and are provided as daily measurements; all measurements are averaged, except of precipitation values, which are given as daily accumulation. The hydrological model was set up along the ERT monitoring transect, and net infiltration was used as surface boundary condition and derived from the weather data. Four different results are provided, (1) results for a parameterization using hydraulic permeability and porosity as derived from the ERT data through petrophysical relationships, and (2) three simplified model results, using 1 to 3 geological layers above the bedrock. Modelling was performed using PFLOTRAN, and for each model the PFLOTRAN input files are provided. The result files include weekly hydrological modelling results (e.g., saturation, velocities, pressures), as well as the model parameterization. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters

We present a general purpose Pt-Pt density-functional tight-binding (DFTB) parameter for Pt clusters as well as bulk, using a genetic algorithm (GA) to automatize the parameterization effort. First we quantify the improvement possible by only optimizing the repulsive potential alone, and second we investigate the effect of improving the electronic parameter as well. During both parameterization efforts we employed our own training set and test sets, with one set containing ~20,000 spin-polarized DFT structures. We analyze the performance of our two DFTB Pt-Pt parameter sets against density functional theory (DFT) as well as an earlier DFTB Pt-Pt parameters. Our study sheds light on the role of both repulsive and electronic parameters with regards to DFTB performance.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An Adaptive Reduced Basis Collocation Method Based on PCM ANOVA Decomposition for Anisotropic Stochastic PDEs

The combination of reduced basis and collocation methods enables efficient and accurate evaluation of the solutions to parameterized PDEs. Here, we study the stochastic collocation methods that can be combined with reduced basis methods to solve high-dimensional parameterized stochastic PDEs. We also propose an adaptive algorithm using a probabilistic collocation method (PCM) and ANOVA decomposition. This procedure involves two stages. First, the method employs an ANOVA decomposition to identify the effective dimensions, i.e., subspaces of the parameter space in which the contributions to the solution are larger, and sort the reduced basis solution in a descending order of error.Then, the adaptive search refines the parametric space by increasing the order of polynomials until the algorithm is terminated by a saturation constraint. We demonstrate the effectiveness of the proposed algorithm for solving a stationary stochastic convection-diffusion equation, a benchmark problem chosen because solutions contain steep boundary layers and anisotropic features. Lastly, we show that two stages of adaptivity are critical in a benchmark problem with anisotropic stochasticity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

CONCURRENT, CONDENSED STEIN VARIATIONAL GRADIENT DESCENT FOR UNCERTAINTY QUANTIFICATION OF NEURAL NETWORKS

In this work, we propose a Stein variational gradient descent (SVGD) method to concurrently sparsify, train, and provide uncertainty quantification (UQ) of a complexly parameterized model, such as a neural network (NN). It employs a graph reconciliation and condensation process to reduce complexity and increase similarity in the Stein ensemble of parameterizations. Therefore, the proposed concurrent, condensed SVGD (ccSVGD) method can provide UQ on parameters, not just outputs. Furthermore, the parameter reduction speeds up the convergence of the Stein gradient descent as it reduces the combinatorial complexity by aligning and differentiating the sensitivity to parameters. These properties are demonstrated with an illustrative example and an application to a mechanical response representation problem in solid mechanics.

42 ENGINEERING↗
DOE OSTI2020

Characterization of Spall in Hard Rock from Observations and Simulations of the Source Physics Experiment Phase I

In this work, spall signals from the Source Physics Experiments are presented, analyzed, and modeled for insight to the explosion source. The observed signal is similar in nature to nearby historical nuclear explosions, and the surface force-time history or velocity can be interpreted with the same model. We use the models for peak spall velocity, spalled mass, and spall depth and radius derived from historical nuclear explosions to parameterize the physical force-time history model from Stump (1985) and show that this parameterized model can be used for spall prediction. The spall signal is also investigated with a numerical continuum model that incorporates gravity. Peak velocity and dwell time are well predicted, and the multiple slap-down phases are captured if one includes a weak near-surface layer similar to the geologic observation.

58 GEOSCIENCES↗
DOE OSTI2023

Quantum-inspired tempering for ground state approximation using artificial neural networks

A large body of work has demonstrated that parameterized artificial neural networks (ANNs) can efficiently describe ground states of numerous interesting quantum many-body Hamiltonians. However, the standard variational algorithms used to update or train the ANN parameters can get trapped in local minima, especially for frustrated systems and even if the representation is sufficiently expressive. We propose a parallel tempering method that facilitates escape from such local minima. This methods involves training multiple ANNs independently, with each simulation governed by a Hamiltonian with a different "driver" strength, in analogy to quantum parallel tempering, and it incorporates an update step into the training that allows for the exchange of neighboring ANN configurations. We study instances from two classes of Hamiltonians to demonstrate the utility of our approach using Restricted Boltzmann Machines as our parameterized ANN. The first instance is based on a permutation-invariant Hamiltonian whose landscape stymies the standard training algorithm by drawing it increasingly to a false local minimum. The second instance is four hydrogen atoms arranged in a rectangle, which is an instance of the second quantized electronic structure Hamiltonian discretized using Gaussian basis functions. We study this problem in a minimal basis set, which exhibits false minima that can trap the standard variational algorithm despite the problem’s small size. We show that augmenting the training with quantum parallel tempering becomes useful to finding good approximations to the ground states of these problem instances.

Albash, Tameem↗
DOE OSTI2011

Final Technical Report for DOE Award DE-FG02-05ER63959

The goals of this work were: (1) to improve the University of Washington shallow cumulus parameterization, first developed by the PI's group for better simulation of shallow oceanic cumulus convection in the MM5 mesoscale model (Bretherton et al., 2004, Mon. Wea. Rev.); (2) to explore its applicability to deep (precipitating) cumulus convection; and (3) to explore fundamental physical issues related to this cumulus parameterization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Multi-Scale Mass Transfer Processes Controlling Natural Attenuation and Engineered Remediation: An IFRC Focused on Hanford’s 300 Area Uranium Plume January 2010 to January 2011

The Integrated Field Research Challenge (IFRC) at the Hanford Site 300 Area uranium (U) plume addresses multi-scale mass transfer processes in a complex subsurface hydrogeologic setting where groundwater and riverwater interact. A series of forefront science questions on reactive mass transfer focus research. These questions relate to the effect of spatial heterogeneities; the importance of scale; coupled interactions between biogeochemical, hydrologic, and mass transfer processes; and measurements and approaches needed to characterize and model a mass-transfer dominated system. The project was initiated in February 2007, with CY 2007, CY 2008, and CY 2009 progress summarized in preceding reports. A project peer review was held in March 2010, and the IFRC project has responded to all suggestions and recommendations made in consequence by reviewers and SBR/DOE. These responses have included the development of “Modeling” and “Well-Field Mitigation” plans that are now posted on the Hanford IFRC web-site. The site has 35 instrumented wells, and an extensive monitoring system. It includes a deep borehole for microbiologic and biogeochemical research that sampled the entire thickness of the unconfined 300 A aquifer. Significant, impactful progress has been made in CY 2010 including the quantification of well-bore flows in the fully screened wells and the testing of means to mitigate them; the development of site geostatistical models of hydrologic and geochemical properties including the distribution of U; developing and parameterizing a reactive transport model of the smear zone that supplies contaminant U to the groundwater plume; performance of a second passive experiment of the spring water table rise and fall event with a associated multi-point tracer test; performance of downhole biogeochemical experiments where colonization substrates and discrete water and gas samplers were deployed to the lower aquifer zone; and modeling of past injection experiments for model parameterization, deconvolution of well-bore flow effects, system understanding, and publication. We continued efforts to assimilate geophysical logging and 3D ERT characterization data into our site wide geophysical model, and have now implemented a new strategy for this activity to bypass an approach that was found unworkable. An important focus of CY 2010 activities has been infrastructure modification to the IFRC site to eliminate vertical well bore flows in the fully screened wells. The mitigation procedure was carefully evaluated and is now being implementated. A new experimental campaign is planned for early spring 2011 that will utilize the modified well-field for a U reactive transport experiment in the upper aquifer zone. Preliminary geophysical monitoring experiments of rainwater recharge in the vadose zone have been initiated with promising results, and a controlled infiltration experiment to evaluate U mobilization from the vadose zone is now under planning for the September 2011. The increasingly comprehensive field experimental results, along with the field and laboratory characterization, are leading to a new conceptual model of U(VI) flow and transport in the IFRC footprint and the 300 Area in general, and insights on the microbiological community and associated biogeochemical processes.

300 Area↗
DOE OSTI2012

Two modes of sea-ice gravity drainage

Processes that change the vertical salinity profile of sea ice have a significant impact on sea-ice properties and biogeochemistry. One of the most important processes affecting sea-ice salinity is gravity drainage where cold dense brine within newly formed sea ice drains out and is replaced by seawater resulting in a significant desalination of the sea ice. Using time-resolved bulk salinity and temperature observations of forming sea ice we show that gravity drainage occurs as two distinct modes: rapid drainage at the base of the ice and slow drainage occurring more deeply in the ice. We have developed a parameterization for gravity drainage, that includes these two modes, which is suitable for inclusion in a global climate model. The parameterization is included in an all new thermodynamic component, based on mushy layer theory, for the Los Alamos Sea Ice Model (CICE).

58 GEOSCIENCES↗
DOE OSTI2013

Evaluating Radiative Closure in the Middle-to-Upper Troposhere

This project had two general objectives. The first is the characterization and improvement of the radiative transfer parameterization in strongly absorbing water vapor bands, as these strongly absorbing bands dictate the clear sky radiative heating rate. The second is the characterization and improvement of the radiative transfer in cirrus clouds, with emphasis on ensuring that the parameterization of the radiative transfer is consistent and accurate across the spectrum. Both of these objectives are important for understanding the radiative processes in the mid-to-upper troposphere. The research on this project primarily involved analysis of data from the First and Second Radiative Heating in Underexplored Bands Campaigns, RHUBC-I and II. This included a climate model sensitivity study using results from RHUBC-I. The RHUBC experiments are ARM-funded activities that directly address the objectives of this research project. A secondary effort was also conducted that investigated the trends in the long-term (~14 year) dataset collected by the Atmospheric Emitted Radiance Interferometer (AERI) at the ARM Southern Great Plains site. This work, which was primarily done by a post-doc at the University of Wisconsin, Madison under Dr. Turner's direction, uses the only NIST-traceable instrument at the ARM site that has a well-documented calibration and uncertainty performance to investigate long-term trends in the downwelling longwave radiance above this site.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Determination of Large-Scale Cloud Ice Water Concentration by Combining Surface Radar and Satellite Data in Support of ARM SCM Activities

Single-column modeling (SCM) is one of the key elements of Atmospheric Radiation Measurement (ARM) research initiatives for the development and testing of various physical parameterizations to be used in general circulation models (GCMs). The data required for use with an SCM include observed vertical profiles of temperature, water vapor, and condensed water, as well as the large-scale vertical motion and tendencies of temperature, water vapor, and condensed water due to horizontal advection. Surface-based measurements operated at ARM sites and upper-air sounding networks supply most of the required variables for model inputs, but do not provide the horizontal advection term of condensed water. Since surface cloud radar and microwave radiometer observations at ARM sites are single-point measurements, they can provide the amount of condensed water at the location of observation sites, but not a horizontal distribution of condensed water contents. Consequently, observational data for the large-scale advection tendencies of condensed water have not been available to the ARM cloud modeling community based on surface observations alone. This lack of advection data of water condensate could cause large uncertainties in SCM simulations. Additionally, to evaluate GCMs cloud physical parameterization, we need to compare GCM results with observed cloud water amounts over a scale that is large enough to be comparable to what a GCM grid represents. To this end, the point-measurements at ARM surface sites are again not adequate. Therefore, cloud water observations over a large area are needed. The main goal of this project is to retrieve ice water contents over an area of 10 x 10 deg. surrounding the ARM sites by combining surface and satellite observations. Built on the progress made during previous ARM research, we have conducted the retrievals of 3-dimensional ice water content by combining surface radar/radiometer and satellite measurements, and have produced 3-D cloud ice water contents in support of cloud modeling activities. The approach of the study is to expand a (surface) point measurement to an (satellite) area measurement. That is, the study takes the advantage of the high quality cloud measurements (particularly cloud radar and microwave radiometer measurements) at the point of the ARM sites. We use the cloud ice water characteristics derived from the point measurement to guide/constrain a satellite retrieval algorithm, then use the satellite algorithm to derive the 3-D cloud ice water distributions within an 10° (latitude) x 10° (longitude) area. During the research period, we have developed, validated and improved our cloud ice water retrievals, and have produced and archived at ARM website as a PI-product of the 3-D cloud ice water contents using combined satellite high-frequency microwave and surface radar observations for SGP March 2000 IOP and TWP-ICE 2006 IOP over 10 deg. x 10 deg. area centered at ARM SGP central facility and Darwin sites. We have also worked on validation of the 3-D ice water product by CloudSat data, synergy with visible/infrared cloud ice water retrievals for better results at low ice water conditions, and created a long-term (several years) of ice water climatology in 10 x 10 deg. area of ARM SGP and TWP sites and then compared it with GCMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Cloud feedback studies with a physics grid

During this project the investigators implemented a fully parallel version of dual-grid approach in main frame code ICON, implemented a fully conservative first-order interpolation scheme for horizontal remapping, integrated UCLA-LES micro-scale model into ICON to run parallely in selected columns, and did cloud feedback studies on aqua-planet setup to evaluate the classical parameterization on a small domain. The micro-scale model may be run in parallel with the classical parameterization, or it may be run on a "physics grid" independent of the dynamics grid.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Validation of Model Simulations of Anvil Cirrus Properties During TWP-ICE: Final Report

This 3-year grant, with two extensions, resulted in a successful 5-year effort, led by Ph.D. student Adam Varble, to compare cloud resolving model (CRM) simulations with the excellent database obtained during the TWP-ICE field campaign. The objective, largely achieved, is to undertake these comparisons comprehensively and quantitatively, informing the community in ways that goes beyond pointing out errors in the models, but points out ways to improve both cloud dynamics and microphysics parameterizations in future modeling efforts. Under DOE support, Adam Varble, with considerable assistance from Dr. Ann Fridlind and others, entrained scientists who ran some 10 different CRMs and 4 different limited area models (LAMs) using a variety of microphysics parameterizations, to ensure that the conclusions of the study will have considerable generality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

High Latitude Climate Modeling: ARM Takes Us Beyond Case Studies (Final Report)

The main thrust of this project was to devise a method by which the majority of North Slope of Alaska (NSA) meteorological and radiometric data, collected on a daily basis, could be used to evaluate and improve global climate model (GCM) simulations and their parameterizations, particularly for cloud microphysics. Although the standard ARM Program sensors for a less complete suite of instruments for cloud and aerosol studies than the instruments on an intensive field program such as the 2008 Indirect and Semi-Direct Aerosol Campaign (ISDAC), the advantage they offer lies in the long time base and large volume of data that covers a wide range of meteorological and climatological conditions. The challenge has been devising a method to interpret the NSA data in a practical way, so that a wide variety of meteorological conditions in all seasons can be examined with climate models. If successful, climate modelers would have a robust alternative to the usual “case study” approach (i.e., from intensive field programs only) for testing and evaluating their parameterizations’ performance. Understanding climate change on regional scales requires a broad scientific consideration of anthropogenic influences that goes beyond greenhouse gas emissions to also include aerosol-induced changes in cloud properties. For instance, it is now clear that on small scales, human-induced aerosol plumes can exert microclimatic radiative and hydrologic forcing that rivals that of greenhouse gas–forced warming. This project has made significant scientific progress by investigating what causes successive versions of climate models continue to exhibit errors in cloud amount, cloud microphysical and radiative properties, precipitation, and radiation balance, as compared with observations and, in particular, in Arctic regions. To find out what is going wrong, we have tested the models' cloud representation over the full range of meteorological conditions found in the Arctic using the ARM North Slope of Alaska (NSA) data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Understanding and Improving CRM and GCM Simulations of Cloud Systems with ARM Observations

The works supported by this ASR project lay the solid foundation for improving the parameterization of convection and clouds in the NCAR CCSM and the climate simulations. We have made a significant use of CRM simulations and ARM observations to produce thermodynamically and dynamically consistent multi-year cloud and radiative properties; improve the GCM simulations of convection, clouds and radiative heating rate and fluxes using the ARM observations and CRM simulations; and understand the seasonal and annual variation of cloud systems and their impacts on climate mean state and variability. We conducted multi-year simulations over the ARM SGP site using the CRM with multi-year ARM forcing data. The statistics of cloud and radiative properties from the long-term CRM simulations were compared and validated with the ARM measurements and value added products (VAP). We evaluated the multi-year climate simulations produced by the GCM with the modified convection scheme. We used multi-year ARM observations and CRM simulations to validate and further improve the trigger condition and revised closure assumption in NCAR GCM simulations that demonstrate the improvement of climate mean state and variability. We combined the improved convection scheme with the mosaic treatment of subgrid cloud distributions in the radiation scheme of the GCM. The mosaic treatment of cloud distributions has been implemented in the GCM with the original convection scheme and enables the use of more realistic cloud amounts as well as cloud water contents in producing net radiative fluxes closer to observations. A physics-based latent heat (LH) retrieval algorithm was developed by parameterizing the physical linkages of observed hydrometeor profiles of cloud and precipitation to the major processes related to the phase change of atmospheric water.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Final Report A Multi-Language Environment For Programmable Code Optimization and Empirical Tuning

This report summarizes our effort and results of building an integrated optimization environment to effectively combine the programmable control and the empirical tuning of source-to-source compiler optimizations within the framework of multiple existing languages, specifically C, C++, and Fortran. The environment contains two main components: the ROSE analysis engine, which is based on the ROSE C/C++/Fortran2003 source-to-source compiler developed by Co-PI Dr.Quinlan et. al at DOE/LLNL, and the POET transformation engine, which is based on an interpreted program transformation language developed by Dr. Yi at University of Texas at San Antonio (UTSA). The ROSE analysis engine performs advanced compiler analysis, identifies profitable code transformations, and then produces output in POET, a language designed to provide programmable control of compiler optimizations to application developers and to support the parameterization of architecture-sensitive optimizations so that their configurations can be empirically tuned later. This POET output can then be ported to different machines together with the user application, where a POET-based search engine empirically reconfigures the parameterized optimizations until satisfactory performance is found. Computational specialists can write POET scripts to directly control the optimization of their code. Application developers can interact with ROSE to obtain optimization feedback as well as provide domain-specific knowledge and high-level optimization strategies. The optimization environment is expected to support different levels of automation and programmer intervention, from fully-automated tuning to semi-automated development and to manual programmable control.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Heavy Duty Vehicle Futures Analysis.

This report describes work performed for an Early Career Research and Development project. This project developed a heavy-duty vehicle (HDV) sector model to assess the factors influencing alternative fuel and efficiency technology adoption. This model builds on a Sandia light duty vehicle sector model and provides a platform for assessing potential impacts of technological advancements developed at the Combustion Research Facility. Alternative fuel and technology adoption modeling is typically developed around a small set of scenarios. This HDV sector model segments the HDV sector and parameterizes input values, such as fuel prices, efficiencies, and vehicle costs. This parameterization enables sensitivity and trade space analyses to identify the inputs that are most associated with outputs of interest, such as diesel consumption and greenhouse gas emissions. Thus this analysis tool enables identification of the most significant HDV sector drivers that can be used to support energy security and climate change goals.

Askin, Amanda Christine↗