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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Coupled chemical–CFD modeling of unsealed dry storage of advanced test reactor spent fuel

We report given the current lack of long-term disposal for spent nuclear fuel storage in the United States, the current inventory of advanced test reactor (ATR) fuel at Idaho National Laboratory (INL) is expected to be stored in a dry storage facility for an extended storage period. As part of an effort to understand the conditions during a 50-year period, a three-dimensional computational fluid dynamics (CFD) of the unsealed canisters packed with spent fuel in the storage facility was constructed, this CFD model is coupled with radiolytic chemical reactions associated with water vapor and other species. The coupled model is simulated over a range of sensitivity parameters for the fuel decay heat, relative humidity, and oxyhydroxide film thickness for undried and fully-dried fuel. The most important parameter was the initial fuel decay heat. Over the range of cases, the hydrogen and nitric acid concentrations are low enough no significant impact is expected.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Life cycle energy and environmental impacts of hydroprocessed renewable jet fuel production from pennycress

There is a growing interest in making the overall aviation industry more environmentally-friendly by developing advanced biofuels. In this context, the main driver is establishing feedstocks with lower environmental loads and higher energy use efficiency. The objective of this study was to evaluate the energy requirement and environmental impacts of hydroprocessed renewable jet fuel (HRJ) production from pennycress. The system boundary included pennycress production, logistics, oil extraction and conversion to HRJ, wastewater treatment, and electricity and steam generation. Energy allocation method was used for the analysis. The functional unit was considered to be one GJ of HRJ, and the biorefinery size was considered to be 18.9 million l/yr (5 million gal/yr) HRJ. Energy use efficiency of pennycress-based HRJ production was estimated to be 3.9–5.5 (90% central range), which was higher than that of HRJ from other oilseeds, such as canola. Global warming potential of pennycress-based HRJ (35–49 kgCO 2 eq/GJ of HRJ (90% central range)) was also lower than those of HRJ from similar oilseeds and the commercial jet fuel baseline. Pennycress production was the main contributor to the total energy use and environmental impacts of HRJ production, mainly due to the use of nitrogen fertilizer for production, and fuel combustion for farm operations. Pennycress yield was identified as the most sensitive parameter affecting the energy use efficiency and environmental impacts of HRJ production. Furthermore, the outcomes of this study are useful for identifying the performance targets towards improving energy use efficiency and environmental performance of pennycress-based HRJ production at the commercial scale.

09 BIOMASS FUELS↗
DOE OSTI2024

A numerical study of process complexity in permafrost dominated regions

Numerical modeling of permafrost dynamics requires adequate representation of atmospheric and surface processes, a reasonable parameter estimation strategy, and site-specific model development. The three main research objectives of the study are: (i) to propose a novel methodology that determines the required level of surface process complexity of permafrost models by conducting parameter sensitivity and calibration, (ii) to design and compare three numerical models of increasing surface process complexity, and (iii) to calibrate and validate the numerical models at the Yakou catchment on the Qinghai-Tibet Plateau as an exemplary study site. The calibration was carried out by coupling the Advanced Terrestrial Simulator (numerical model) and PEST (calibration tool). Simulation results showed that (i) A simple numerical model that considers only subsurface processes can simulate active layer development with the same accuracy as other more complex models that include surface processes. (ii) Peat and mineral soil layer permeability, Van Genuchten alpha, and porosity are highly sensitive. (iii) Liquid precipitation aids in increasing the rate of permafrost degradation. (iv) Deposition of snow insulated the subsurface during the thaw initiation period. We have developed and released an integrated code that couples the numerical software ATS to the calibration software PEST. The numerical model can be further used to determine the impacts of climate change on permafrost degradation.

Calibration↗
DOE OSTI2020

Building kinetic models for metabolic engineering

Kinetic formalisms of metabolism link metabolic fluxes to enzyme levels, metabolite concentrations and their allosteric regulatory interactions. Though they require the identification of physiologically relevant values for numerous parameters, kinetic formalisms uniquely establish a mechanistic link across heterogeneous omics datasets and provide an overarching vantage point to effectively inform metabolic engineering strategies. Advances in computational power, gene annotation coverage, and formalism standardization have led to significant progress over the past few years. However, careful interpretation of model predictions, limited metabolic flux datasets, and assessment of parameter sensitivity remain as challenges. In this study we highlight fundamental considerations which influence model quality and prediction, advances in methodologies, and success stories of deploying kinetic models to guide metabolic engineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Modeling the effect of habitat availability and quality on endangered winter-run Chinook salmon ( Oncorhynchus tshawytscha ) production in the Sacramento Valley

Reconciliation between water uses and sustaining aquatic species populations requires an effort to identify and quantify essential habitat characteristics for ecosystem health and valuation methods to predict ecosystem response to restoration actions. This process is particularly challenging for anadromous fish species such as California's Sacramento River winter-run Chinook salmon, due to their limited geographic range and diverse life history habitat requirements. Tools, such as life-cycle models, are needed to manage population dynamics and quantify the composite effects of processes across space and time. Nevertheless, complex institutions can hinder result interpretation and communication, and limit model use in decision-making. This paper focuses on the federally endangered and endemic Sacramento River winter-run Chinook (Oncorhynchus tshawytscha) by developing a Winter-Run Habitat-based Population Model (WRHAP). Additionally, WRHAP is a conceptual, freshwater rearing stage model that includes alternative rearing habitats reported in the literature (e.g., floodplains, off-channel and tributaries), defines rules of habitat use based on instream conditions, and incorporates a juvenile growth module that combines bioenergetics modeling with empirical growth rates. Model outputs reasonably follow observed out-migration patterns and provide a realistic smolt size distribution arriving at the San Francisco Bay. This effort demonstrates the importance of currently “non-critical” habitats (as defined by the Endangered Species Act) for juvenile development, with floodplain habitat contributing to a quarter of out-migrating biomass (despite < 18% availability and <10% of total rearing days), and off-channel growth being one of the most sensitive parameters (explaining ~13% of average juvenile weight variance). The model shows the utility of a simple population model to explore relationships between habitat quality/quantity and juvenile development, and to assist water/environmental management and decision-making processes focused on species recovery.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Integrating terrestrial and aquatic processes toward watershed scale modeling of dissolved organic carbon fluxes

Dissolved organic carbon (DOC) is not only a critical component of global and regional carbon budgets, but also an important precursor for carcinogenic disinfection byproducts (DBP) generated during drinking water disinfection process. The lack of process based watershed scale model for carbon cycling has been a limiting factor impeding effective watershed management to control DOC fluxes to source waters. Here, we integrated terrestrial and aquatic carbon processes into the widely tested Soil and Water Assessment Tool (SWAT) watershed model to enable watershed-scale DOC modeling (referred to as SWAT-DOC hereafter). The modifications to SWAT mainly fall into two groups: (1) DOC production in soils and its transport to aquatic environment by different hydrologic processes, and (2) riverine transformation of DOC and their interactions with particular organic carbon (POC), inorganic carbon and algae (floating and bottom). We tested the new SWAT-DOC model in the Cannonsville watershed, which is part of the New York City (NYC) water supply system, using long-term DOC load data (from 1998 to 2012) derived from 1399 DOC samplings. The calibration and verification results indicate that SWAT-DOC achieved satisfactory performance for both streamflow and DOC at daily and monthly temporal scales. The parameter sensitivity analysis indicates that DOC loads in the Cannonsville watershed are controlled by the DOC production in soils and its transport in both terrestrial and aquatic environments. Further model uncertainty analysis indicates high uncertainties associated with peak DOC loads, which are attributed to underestimation of high streamflows. Therefore, future efforts to enhance SWAT-DOC to better represent runoff generation processes hold promise to further improve DOC load simulation. Overall, the wide use of SWAT and the satisfactory performance of SWAT-DOC make it a useful tool for DOC modeling and mitigation at the watershed scale.

Dissolved Organic Carbon, non-point source polluti↗
DOE OSTI2020

Modeling Riverine Dissolved and Particulate Organic Carbon Fluxes from Two Small Watersheds in the Northeastern United States

The coupled carbon (C) cycle across terrestrial and aquatic environments at the watershed scale has been identified as an important, but poorly constrained component of the global carbon budget. Here, we extended Soil and Water Assessment Tool (SWAT) with coupled riverine particulate organic carbon (POC) and dissolved organic carbon (DOC) modules (referred to as SWAT-C hereafter). Results show that SWAT-C reproduced daily POC and DOC fluxes well in two watersheds in the Northeastern United States. We found that SWAT-C tended to underestimate high flows and peak DOC and POC fluxes. Uncertainty analysis indicated flux uncertainties associated with POC and DOC simulation were larger than those for flow simulation. Sensitive parameters controlling POC and DOC biogeochemical processes were identified along with how these parameters influence mechanisms underlying C cycling. We anticipate that the tool developed and applied here will inform C related ecosystem services in watershed assessment and planning.

Dissolved organic carbon, Particulate organic carb↗
DOE OSTI2018

Application of Bound-to-Bound Data Collaboration approach for development and uncertainty quantification of a reduced char combustion model

The development of efficient industrial oxy-coal boilers can be significantly aided by Computational Fluid Dynamics (CFD) tools, as far as fidelity in modeling coal combustion is also complemented by feasible computational costs. Reduced and predictive models are the most suitable for this application scale. Reduced models feature predictivity when they are validated against a broad range of experiments and targeted by Uncertainty Quantification (UQ) procedures. This work proposes a numerical procedure that uses Bound-to-Bound Data Collaboration (B2B-DC) to derive a reduced char combustion model describing transport phenomena and reactions between char carbon and O 2 , CO 2 and H 2 O, in both conventional and oxy-conditions. The approach determines the consistency between a numerical model and an experimental dataset. The latter is made up of the experiments carried out in an optically accessible laminar entrained flow reactor, operated by Sandia National Laboratories. The procedure follows five steps towards predictive modeling capability, namely: quantification of the uncertainty in the experiments, via instrument verification and modeling; development of a physics model and continuous improvement of its fidelity, via model-form uncertainty; identification of the uncertain and most sensitive parameters and of their prior bounds; sampling of the initial uncertain parameter space and training of a surrogate model; validation of the physics model via inference from the data. The last step, also known as inverse problem, is performed by applying the Bound-to-Bound Data Collaboration approach. A char combustion model is found consistent with the experimental data and its validity stands for conventional and oxy-combustion conditions. It accounts for heterogeneous reactions at the particle surface, mass transport of species in the particle boundary layer, pore diffusion and surface area changes. The consistent reduced model overcomes the differences in mass transport and kinetics observed in the experimental campaign. In conclusion, a reduction of the initial degree of uncertainty in both model and experiments is achieved.

42 ENGINEERING↗
DOE OSTI2020

Effects of surface runoff and infiltration partition methods on hydrological modeling: A comparison of four schemes in two watersheds in the Northeastern US

The ratio according to which the precipitation/snowmelt is divided into surface and subsurface water is of primary importance to watershed scale hydrological modeling. The present study compared four different surface runoff and infiltration partition methods in the Richards-equation-based SWAT model (RSWAT), i.e., daily curve number method (DC-RSWAT), hourly curve number method (HC-RSWAT), Green-Ampt method (GA-RSWAT), and effective infiltration capacity method (EIC-RSWAT). These four versions of RSWAT and a daily-curve-number-based SWAT (DC-SWAT) were used to simulate daily flow rate (from 2001 to 2015) at the outlets of the Tuckahoe Creek Watershed (TCW) and Greensboro Watershed (GW) of the Chesapeake Bay in Maryland. Parameter sensitivity analysis, calibration, and prediction uncertainty analysis were conducted. The results indicate that surface runoff and infiltration partition methods have pronounced impacts on model performance. Comparative analysis showed that DC-RSWAT outperformed other versions of RSWAT for both calibration (from 2001 to2007) and validation (from 2008 to 2015) periods in the two test watersheds. In general, DC-RSWAT achieved more accurate deterministic flow simulation and reliable uncertainty estimation than other versions. As such, daily-curve-number method is recommended for surface runoff and infiltration partition in RSWAT for simulating stream flow.

hydrology, modeling, streamflow↗
DOE OSTI2022

System and technoeconomic analysis of solar thermochemical hydrogen production

Hydrogen is a promising energy carrier that can be obtained from various feedstocks using renewable energy sources. Direct solar thermochemical hydrogen (STCH) production by water splitting can utilize the full spectrum of solar radiation and has the potential to achieve high solar energy conversion efficiencies. Currently STCH research areas focus on material discovery. This paper evaluates the performance of various STCH materials in the context of a system platform to assess techno-economic benefits and gaps in the path to STCH scale-up. Additionally, to analyze the hydrogen production cost, a concentrating solar thermal (CST) system is introduced as a platform for integrating STCH materials and accommodating generalized thermochemical processes. The thermochemical process is based on a two-step STCH cycle using metal oxide that consists of a high temperature step for metal oxide reduction, followed by an oxidation step for water splitting at a lower temperature. A preferred configuration is to have the high temperature step occurring in a directly irradiated solar receiver reactor. To this end, we conceptualized a receiver design and associated solar field layout and investigated STCH operational boundaries, component costs and sensitivity parameters on the $2/kgH 2 goal of hydrogen production. The study explored system-related variables and factors associated with scaling up. The CST platform allows more comprehensive studies that encompass aspects of STCH materials and systems such as cost, hydrogen productivity and replacement frequency, alongside other system components like heliostat field, tower, and potential receiver costs.

08 HYDROGEN↗
DOE OSTI2025

A physiologically based pharmacokinetic (PBPK) model to align dosimetry of the isobutyl metabolic series in rats and humans

Here, we developed a physiologically based pharmacokinetic (PBPK) model in rats and humans for the isobutyl metabolic series including isobutyl acetate, isobutanol, isobutyraldehyde, and isobutyric acid. Chemical manufactures routinely use these compounds as solvents, for chemical synthesis, as potential biofuels, de-icing fluids, and additives for food and/or fragrance in consumer products. Human exposure to isobutyl compounds can occur through inhalation or oral routes. We previously developed a PBPK model for the propyl metabolic series and utilized it as a framework to create the isobutyl PBPK model due to the chemical similarities between the two series. To support model development, we measured in vitro metabolism of isobutyl acetate in rat and human blood and liver S9 fractions. Compared to rats, humans demonstrated faster isobutyl acetate hydrolysis in liver S9 fractions, while the hydrolysis rates in blood were similar between the two species. We used concentrations of isobutyl compounds measured in air and blood from rats exposed to isobutyl acetate and isobutanol as well as other published data to further parameterize the model. Following exposure to either isobutyl acetate or isobutanol, we observed isobutanol concentrations highest among the isobutyl compounds in the blood of rats. Overall, the model accurately predicts measured time course concentrations of isobutyl acetate, isobutanol, and isobutyric acid in available data in rats and humans. Sensitivity analyses identified alveolar ventilation rates, isobutyl metabolism rates, and cardiac output as the most sensitive parameters affecting concentrations of isobutyl compounds in blood. The isobutyl PBPK model enables comparisons of internal dose metrics across various isobutyl compound exposures and species and allows for calculation of equivalent external exposures that result in the same dose metric. Regulators can employ this PBPK model to predict and align internal dose metrics of isobutyl compounds for risk assessment purposes.

2-methyl-1-propanol↗
DOE OSTI2019

Comprehensive End-To-End Design of Novel High Energy Density Materials: III. Fused Heterocyclic Energetic Compounds

In contrast to synthesis and experimental characterization that are usually expensive and time-consuming, a coupled combination of ab initio and group additive theoretical methods represents a powerful alternative to computationally design and characterize new materials with targeted properties. Heterocyclic energetic materials are considered attractive candidates to replace conventional high explosives, such as PETN, RDX, HMX, and TNT. Heterocycles enable an intriguing opportunity for combinatorial design of new classes of energetic materials with targeted performance and sensitivity properties and offer ways for an accurate analysis of structure–property correlations of the materials. By using a computational strategy that links methods of quantum chemistry and semiempirical statistical analysis, we designed, modeled, and characterized a series of novel linear and fused explosive compounds. Proposed materials with best combinations of performance and sensitivity parameters can be now considered as potential candidates for synthesis and experimental characterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Matrix Approach to Land Carbon Cycle Modeling

Land ecosystems contribute to climate change mitigation by taking up approximately 30% of anthropogenically emitted carbon. However, estimates of the amount and distribution of carbon uptake across the world's ecosystems or biomes display great uncertainty. The latter hinders a full understanding of the mechanisms and drivers of land carbon uptake, and predictions of the future fate of the land carbon sink. The latter is needed as evidence to inform climate mitigation strategies such as afforestation schemes. To advance land carbon cycle modeling, we have developed a matrix approach. Land carbon cycle models use carbon balance equations to represent carbon exchanges among pools. Our approach organizes this set of equations into a single matrix equation without altering any processes of the original model. The matrix equation enables the development of a theoretical framework for understanding the general, transient behavior of the land carbon cycle. While carbon input and residence time are used to quantify carbon storage capacity at steady state, a third quantity, carbon storage potential, integrates fluxes with time to define dynamic disequilibrium of the carbon cycle under global change. The matrix approach can help address critical contemporary issues in modeling, including pinpointing sources of model uncertainty and accelerating spin-up of land carbon cycle models by tens of times. The accelerated spin-up liberates models from the computational burden that hinders comprehensive parameter sensitivity analysis and assimilation of observational data to improve model accuracy. Such computational efficiency offered by the matrix approach enables substantial improvement of model predictions using ever-increasing data availability. Overall, the matrix approach offers a step change forward for understanding and modeling the land carbon cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

One‐at‐a‐Time Parameter Perturbation Ensemble of the Community Land Model, Version 5.1

Comprehensive land models are subject to significant parametric uncertainty, which can be hard to quantify due to the large number of parameters and high model computational costs. We constructed a large parameter perturbation ensemble (PPE) for the Community Land Model version 5.1 with biogeochemistry configuration (CLM5.1-BGC). We performed more than 2,000 simulations perturbing 211 parameters across six forcing scenarios. This provides an expansive data set, which can be used to identify the most influential parameters on a wide range of output variables globally, by biome, or by plant functional type. We found that parameter effects can exceed scenario effects and that a small number of parameters explains a large fraction of variance across our ensemble. The most important parameters can differ regionally and also based on the forcing scenario. The software infrastructure developed for this experiment has greatly reduced the human and computer time needed for CLM PPEs, which can facilitate routine investigation of parameter sensitivity and uncertainty, as well as automated calibration.

Kennedy, Daniel [NSF National Center for Atmospher↗
DOE OSTI2023

Characterizing uncertainty in Community Land Model version 5 hydrological applications in the United States

Abstract Land surface models such as the Community Land Model Version 5 (CLM5) are essential tools for simulating the behavior of the terrestrial system. Despite the extensive application of CLM5, limited attention has been paid to the underlying uncertainties associated with its hydrological parameters and how these uncertainties affect water resource applications. To address this long-standing issue, we use five meteorological datasets to conduct a comprehensive hydrological parameter uncertainty characterization of CLM5 over the hydroclimatic gradients of the conterminous United States. Key datasets produced from the uncertainty characterization experiment include: a benchmark dataset of CLM5 default hydrological performance, parameter sensitivities for 28 hydrological metrics, and large-ensemble outputs for CLM5 hydrological predictions. The presented datasets will assist CLM5 calibration and support broad applications, such as evaluating drought and flood vulnerabilities. The datasets can be used to identify the hydroclimatological conditions under which parametric uncertainties demonstrate substantial effects on hydrological predictions and clarify where further investigations are needed to understand how hydrological prediction uncertainties interact with other Earth system processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Data-driven causal model discovery and personalized prediction in Alzheimer's disease

Abstract With the explosive growth of biomarker data in Alzheimer’s disease (AD) clinical trials, numerous mathematical models have been developed to characterize disease-relevant biomarker trajectories over time. While some of these models are purely empiric, others are causal, built upon various hypotheses of AD pathophysiology, a complex and incompletely understood area of research. One of the most challenging problems in computational causal modeling is using a purely data-driven approach to derive the model’s parameters and the mathematical model itself, without any prior hypothesis bias. In this paper, we develop an innovative data-driven modeling approach to build and parameterize a causal model to characterize the trajectories of AD biomarkers. This approach integrates causal model learning, population parameterization, parameter sensitivity analysis, and personalized prediction. By applying this integrated approach to a large multicenter database of AD biomarkers, the Alzheimer’s Disease Neuroimaging Initiative, several causal models for different AD stages are revealed. In addition, personalized models for each subject are calibrated and provide accurate predictions of future cognitive status.

Zheng, Haoyang (ORCID:0000000168358242)↗
DOE OSTI2020

An extended trajectory-mechanics approach for calculating two-phase flow paths

A technique originating in quantum dynamics is used to derive a trajectory-based, semi-analytical solution for two-phase flow. The partial differential equation governing the evolution of the aqueous phase is equivalent to a family of ordinary differential equations defined along a path through the porous medium. The trajectories may be found by solving the differential equations directly or by post-processing the output of a numerical solution to the full set of governing equations. The trajectories, which differ from conventional streamlines, are found to bend downward in response to gravitational forces. The curvature is more pronounced as the dip of the porous layer containing the flow increases. Subtle changes in the relative permeability curve can lead to significant variations in the trajectories. The ordinary differential equation for the trajectory provides an expression for the travel time along the path. The expression produces a semi-analytical approximation to the model parameter sensitivities, the partial derivatives of the travel times with respect to changes in the permeability model. The semi-analytical trajectory-based sensitivities generally agree with those computed using a numerical reservoir simulator and a perturbation approach. The sensitivities are useful in tomographic imaging algorithms designed to estimate the spatial variation in permeability within a porous medium using multiphase observations.

58 GEOSCIENCES↗