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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

New Insights into Low-Temperature Oxidation of Propane from Synchrotron Photoionization Mass Spectrometry and Multiscale Informatics Modeling

We investigated the low-temperature oxidation of propane at 4 Torr and temperatures of 530, 600, and 670 K. The oxidation is initiated by pulsed laser photolysis of oxalyl chloride, (COCl)2, at 248 nm, which rapidly generates a ~1:1 mixture of 1-propyl (n-propyl) and 2-propyl (i-propyl) radicals via the fast Cl + propane reaction. Reactants, intermediates and products are probed with isomeric selectivity by time-resolved multiplexed photoionization mass spectrometry (MPIMS) with tunable synchrotron vacuum UV radiation as the ionization source. At all three temperatures, the major stable product species is propene, formed in the C3H7 + O2 reactions by direct HO2-elimination from both n- and i-propyl peroxy radicals. The experimentally derived propene yields relative to the initial concentration of Cl atoms are (20 ± 4)% at 530 K, (55 ± 11)% at 600 K, and (86 ± 17)% at 670 K at a reaction time of 20 ms. The lower yield of propene at low temperature reflects substantial formation of propyl peroxy radicals, which do not completely decompose on the experimental time scale. In addition, we detect the C3H6O isomers methyloxirane, oxetane, acetone and propanal as minor products. Our measured yields of oxetane and methyloxirane, which are co-products of OH radicals, suggest a revision of the OH formation pathways in models of low-temperature propane oxidation. The experimental results are modeled and interpreted using a multi-scale informatics approach that is presented in detail in a separate publication (Burke, M. P.; Goldsmith, C. F.; Klippenstein, S. J.; Welz, O.; Huang H.; Antonov I. O.; Savee J. D.; Osborn D. L.; Zádor, J.; Taatjes, C. A.; Sheps, L., Multi-Scale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Rections, submitted, 2015). The model predicts the time profiles and yields of the experimentally observed primary products well, and shows satisfactory agreement for products formed mostly via secondary radical-radical reactions.

Combustion↗
DOE OSTI2019

A dynamic closure modeling framework for model order reduction of geophysical flows

Here in this paper, a dynamic closure modeling approach has been derived to stabilize the projection-based reduced order models in the long-term evolution of forced-dissipative dynamical systems. To simplify our derivation without losing generalizability, the proposed reduced order modeling (ROM) framework is first constructed by Galerkin projection of the single-layer quasigeostrophic equation, a standard prototype of large-scale general circulation models, onto a set of dominant proper orthogonal decomposition modes. We then propose an eddy viscosity closure approach to stabilize the resulting surrogate model considering the analogy between large eddy simulation (LES) and truncated modal projection. Our efforts, in particular, include the translation of the dynamic subgrid-scale model into our ROM setting by defining a test truncation similar to the test filtering in LES. Finally, the a posteriori analysis shows that our approach is remarkably accurate, allowing us to integrate simulations over long time intervals at a nominally small computational overhead.

42 ENGINEERING↗
DOE OSTI2023

Bayesian Parameter Estimation of the k-ω Shear Stress Transport Model for Accurate Simulations of Impinging-Jet Heat Transfer

Given the lack of fusion-relevant component test facilities, current estimates of the thermo-fluid performance of plasma-facing components are based for the most part on numerical simulations. A major source of uncertainty in these simulations is the semiempirical turbulence (closure) models for the Reynolds stresses appearing in the governing Reynolds-averaged Navier-Stokes equations, which involve a set of constants that depend upon the flow. The objective of this study is to evaluate Bayesian parameter estimation of turbulence closure constants in ANSYS Fluent to model heat transfer in impinging jets. The Bayesian statistical calibration produces a probability distribution for these constants from experimental data; the maximum a posteriori estimates are then taken to be the calibrated constants, or parameters. The turbulence model constants are calibrated using an experimental study of a submerged jet of air impinging on a flat heated surface at Reynolds numbers Re = O(10 4 ) and impingement distance in jet diameters H/d = 2. Numerical predictions using the calibrated model parameters are then compared with those generated using the default constants. Predictions obtained with model parameters calibrated on datasets of two different sizes are compared to evaluate the effect of the number of calibration samples. Lastly, the extrapolative ability of the calibrated model is examined by predictions at a Re beyond the calibration values.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Dark matter with topological defects in the Inert Doublet Model

We examine the production of dark matter by decaying topological defects in the high mass region m{sub DM}≫m{sub W} of the Inert Doublet Model, extended with an extra U(1) gauge symmetry. The density of dark matter states (the neutral Higgs states of the inert doublet) is determined by the interplay of the freeze-out mechanism and the additional production of dark matter states from the decays of topological defects, in this case cosmic strings. These decays increase the predicted relic abundance compared to the standard freeze-out only case, and as a consequence the viable parameter space of the Inert Doublet Model can be widened substantially. In particular, for a given dark matter annihilation rate lower dark matter masses become viable. We investigate the allowed mass range taking into account constraints on the energy injection rate from the diffuse γ-ray background and Big Bang Nucleosynthesis, together with constraints on the dark matter properties coming from direct and indirect detection limits. For the Inert Doublet Model high-mass region, an inert Higgs mass as low as ∼200 GeV is permitted. There is also an upper limit on string mass per unit length, and hence the symmetry breaking scale, from the relic abundance in this scenario. Depending on assumptions made about the string decays, the limits are in the range 10{sup 12} GeV to 10{sup 13} GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Internal Model-Based Active Damping Strategy for a Back-to-Back Modular Multilevel Converter System for Advanced Grid Support: Preprint

The proposed work focuses on the possibility of achieving the reduction in the size of the interfacing filter for the grid connection for a back-to-back modular multilevel converter system with the use of third order LCL filters. To achieve the same attenuation, it is possible to reduce the size of the interfacing filters by the usage of third order filters. However, this kind of filtering comes with the limitation of having sustained oscillations due to lack of damping especially during transient changes. Therefore, in this work, a methodology has been proposed based on the principle of internal model to cater for this unwanted oscillations. The third order system is modeled inside the microcontroller with the damping enabled. The error between the output from the model and the actual are compared and the error is utilized to accomplish the active damping strategy. The proposed architecture is verified via computer simulations based on MATLAB/Simulink domain and various case study results along with their discussion is presented in this paper.

dq control↗
DOE OSTI2015

Three-Stage Production Cost Modeling Approach for Evaluating the Benefits of Intra-Hour Scheduling Between Balancing Authorities

This paper introduces a production cost modeling approach for evaluating the benefits of intra-hour scheduling among Balancing Authorities (BAs). System operation is modeled in a three-stage sequential manner: day ahead (DA)-hour ahead (HA) real time (RT). In addition to contingency reserve, each BA will need to carry out 'up' and 'down' load following and regulation reserve capacity requirements in the DA and HA time frames. In the RT simulation, only contingency and regulation reserves are carried out as load following is deployed. To model current RT operation with hourly schedules, a new constraint was introduced to force each BA net exchange schedule deviation from HA schedules to be within North American Electric Reliability Corporation (NERC) area control error (ACE) limits. Case studies that investigate the benefits of moving from hourly exchange schedules between Western Electricity Coordinating Council (WECC) BAs into 10-minute exchange schedules under two different levels of wind and solar penetration (11% and 33%) are presented.

17 WIND ENERGY↗
DOE OSTI2013

Implementation and Initial Evaluation of the Glimmer Community Ice Sheet Model in the Community Earth System Model

The Glimmer Community Ice Sheet Model (Glimmer-CISM) has been implemented in the Community Earth System Model (CESM). Glimmer-CISM is forced by a surface mass balance (SMB) computed in multiple elevation classes in the CESM land model and downscaled to the ice sheet grid. Ice sheet evolution is governed by the shallow-ice approximation with thermomechanical coupling and basal sliding. This paper describes and evaluates the initial model implementation for the Greenland Ice Sheet (GIS). The ice sheet model was spun up using the SMB from a coupled CESM simulation with preindustrial forcing. The model's sensitivity to three key ice sheet parameters was explored by running an ensemble of 100 GIS simulations to quasi equilibrium and ranking each simulation based on multiple diagnostics. With reasonable parameter choices, the steady-state GIS geometry is broadly consistent with observations. The simulated ice sheet is too thick and extensive, however, in some marginal regions where the SMB is anomalously positive. The top-ranking simulations were continued using surface forcing from CESM simulations of the twentieth century (1850–2005) and twenty-first century (2005–2100, with RCP8.5 forcing). In these simulations the GIS loses mass, with a resulting global-mean sea level rise of 16 mm during 1850–2005 and 60 mm during 2005–2100. This mass loss is caused mainly by increased ablation near the ice sheet margin, offset by reduced ice discharge to the ocean. Projected sea level rise is sensitive to the initial geometry, showing the importance of realistic geometry in the spun-up ice sheet.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

BEPAM-E Model Code and CABBI Simulation Results for "Repeal of the Clean Power Plan: Social Cost and Distributional Implications"

The dataset consists of results and various input data that are used in the GAMS model for the publication "Repeal of the Clean Power Plan: Social Cost and Distributional Implications". All the data are either excel files or in the .inc format which can be read within GAMS or Notepad. Main data sources include: agriculture, transportation and electricity data. Model details can be found in the paper and the GAMS model package.

carbon abatement↗
DOE OSTI2015

Predicting Ecological Roles in the Rhizosphere Using Metabolome and Transportome Modeling

The ability to obtain complete genome sequences from bacteria in environmental samples, such as soil samples from the rhizosphere, has highlighted the microbial diversity and complexity of environmental communities. However, new algorithms to analyze genome sequence information in the context of community structure are needed to enhance our understanding of the specific ecological roles of these organisms in soil environments. We present a machine learning approach using sequenced Pseudomonad genomes coupled with outputs of metabolic and transportomic computational models for identifying the most predictive molecular mechanisms indicative of a Pseudomonad's ecological role in the rhizosphere: a biofilm, biocontrol agent, promoter of plant growth, or plant pathogen. Computational predictions of ecological niche were highly accurate overall with models trained on transportomic model output being the most accurate (Leave One Out Validation F-scores between 0.82 and 0.89). The strongest predictive molecular mechanism features for rhizosphere ecological niche overlap with many previously reported analyses of Pseudomonad interactions in the rhizosphere, suggesting that this approach successfully informs a system-scale level understanding of how Pseudomonads sense and interact with their environments. The observation that an organism's transportome is highly predictive of its ecological niche is a novel discovery and may have implications in our understanding microbial ecology. The framework developed here can be generalized to the analysis of any bacteria across a wide range of environments and ecological niches making this approach a powerful tool for providing insights into functional predictions from bacterial genomic data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Implications of Model Structure and Detail for Utility Planning: Scenario Case Studies Using the Resource Planning Model

In this report, we analyze the impacts of model configuration and detail in capacity expansion models, computational tools used by utility planners looking to find the least cost option for planning the system and by researchers or policy makers attempting to understand the effects of various policy implementations. The present analysis focuses on the importance of model configurations — particularly those related to capacity credit, dispatch modeling, and transmission modeling — to the construction of scenario futures. Our analysis is primarily directed toward advanced tools used for utility planning and is focused on those impacts that are most relevant to decisions with respect to future renewable capacity deployment. To serve this purpose, we develop and employ the NREL Resource Planning Model to conduct a case study analysis that explores 12 separate capacity expansion scenarios of the Western Interconnection through 2030.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2014

Mathematical Modeling of Microbial Community Dynamics: A Methodological Review

Microorganisms in nature form diverse communities that dynamically change in structure and function in response to environmental variations. As a complex adaptive system, microbial communities show higher-order properties that are not present in individual microbes, but arise from their interactions. Predictive mathematical models not only help to understand the underlying principles of the dynamics and emergent properties of natural and synthetic microbial communities, but also provide key knowledge required for engineering them. In this article, we provide an overview of mathematical tools that include not only current mainstream approaches, but also less traditional approaches that, in our opinion, can be potentially useful. We discuss a broad range of methods ranging from low-resolution supra-organismal to high-resolution individual-based modeling. Particularly, we highlight the integrative approaches that synergistically combine disparate methods. In conclusion, we provide our outlook for the key aspects that should be further developed to move microbial community modeling towards greater predictive power.

Song, Hyun-Seob↗
DOE OSTI2018

Integrated Modeling Approach for the Development of Climate-Informed, Actionable Information

Flooding is a prevalent natural disaster with both short and long-term social, economic, and infrastructure impacts. Changes in intensity and frequency of precipitation (including rain, snow, and rain on snow) events create challenges for the planning and management of resilient infrastructure and communities. While there is general acknowledgement that new infrastructure design should account for future climate change, no clear methods or actionable information is available to community planners and designers to ensure resilient design considering an uncertain climate future. This research used climate projections to drive high-resolution hydrology and flood models to evaluate social, economic, and infrastructure resilience for the Snohomish Watershed, WA, U.S.A. The proposed model chain has been calibrated and validated. Based on the established model chain, the peaks of precipitation and streamflows were found to shift from spring and summer to earlier winter season. The nonstationarity of peak discharges was discovered with more frequent and severe flood risks projected. The peak discharges were also projected to decrease for a certain period in the near future, which might be due to the reduced rain-on-snow events. This research was expected to provide a clear method for the incorporation of climate science in flood resilience analysis and to also provide actionable information relative to the frequency and intensity of future precipitation events.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): Overview and Description of Models, Simulations and Climate Diagnostics

The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP) consists of a series of timeslice experiments targeting the long-term changes in atmospheric composition between 1850 and 2100, with the goal of documenting radiative forcing and the associated composition changes. Here we introduce the various simulations performed under ACCMIP and the associated model output. The ACCMIP models have a wide range of horizontal and vertical resolutions, vertical extent, chemistry schemes and interaction with radiation and clouds. While anthropogenic and biomass burning emissions were specified for all time slices in the ACCMIP protocol, it is found that the natural emissions lead to a significant range in emissions, mostly for ozone precursors. The analysis of selected present-day climate diagnostics (precipitation, temperature, specific humidity and zonal wind) reveals biases consistent with state-of-the-art climate models. The model-to-model comparison of changes in temperature, specific humidity and zonal wind between 1850 and 2000 and between 2000 and 2100 indicates mostly consistent results, but with outliers different enough to possibly affect their representation of climate impact on chemistry.

(ACCMIP)↗
DOE OSTI2015

A new Geoengineering Model Intercomparison Project (GeoMIP) experiment designed for climate and chemistry models

A new Geoengineering Model Intercomparison Project (GeoMIP) experiment "G4 specified stratospheric aerosols" (short name: G4SSA) is proposed to investigate the impact of stratospheric aerosol geoengineering on atmosphere, chemistry, dynamics, climate, and the environment. In contrast to the earlier G4 GeoMIP experiment, which requires an emission of sulfur dioxide (SO₂) into the model, a prescribed aerosol forcing file is provided to the community, to be consistently applied to future model experiments between 2020 and 2100. This stratospheric aerosol distribution, with a total burden of about 2 Tg S has been derived using the ECHAM5-HAM microphysical model, based on a continuous annual tropical emission of 8 Tg SO₂ yr⁻¹. A ramp-up of geoengineering in 2020 and a ramp-down in 2070 over a period of 2 years are included in the distribution, while a background aerosol burden should be used for the last 3 decades of the experiment. The performance of this experiment using climate and chemistry models in a multi-model comparison framework will allow us to better understand the impact of geoengineering and its abrupt termination after 50 years in a changing environment. The zonal and monthly mean stratospheric aerosol input data set is available at https://www2.acd.ucar.edu/gcm/geomip-g4-specified-stratospheric-aerosol-data-set .

58 GEOSCIENCES↗
DOE OSTI2024

To Exascale and Beyond—The Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM), a Performance Portable Global Atmosphere Model for Cloud-Resolving Scales

The new generation of heterogeneous CPU/GPU computer systems offer much greater computational performance but are not yet widely used for climate modeling. One reason for this is that traditional climate models were written before GPUs were available and would require an extensive overhaul to run on these new machines. In addition, even conventional “high–resolution” simulations don't currently provide enough parallel work to keep GPUs busy, so the benefits of such overhaul would be limited for the types of simulations climate scientists are accustomed to. The vision of the Simple Cloud-Resolving Energy Exascale Earth System (E3SM) Atmosphere Model (SCREAM) project is to create a global atmospheric model with the architecture to efficiently use GPUs and horizontal resolution sufficient to fully take advantage of GPU parallelism. After 5 years of model development, SCREAM is finally ready for use. In this paper, we describe the design of this new code, its performance on both CPU and heterogeneous machines, and its ability to simulate real-world climate via a set of four 40 day simulations covering all 4 seasons of the year.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

One-way coupling of an integrated assessment model and a water resources model: evaluation and implications of future changes over the US Midwest

An integrated model is being developed to advance our understanding of the interactions between human activities, terrestrial system and water cycle, and how system interactions will be affected by a changing climate at the regional scale. As a first step towards that goal, a global integrated assessment model including a waterdemand model is coupled offline with a land surface hydrology – routing – water resources management model. A spatial and temporal disaggregation approach is developed to project the annual regional water demand simulations into a daily time step and subbasin representation. The model demonstrated reasonable ability to represent the historical flow regulation and water supply over the Midwest (Missouri, Upper Mississippi and Ohio). Implications for the future flow regulation, water supply and supply deficit are investigated using a climate change projection with the B1 emission scenario which affects both natural flow and water demand. Over the Midwest, changes in flow regulation are mostly driven by the change in natural flow due to the limited storage capacity over the Ohio and Upper Mississippi river basins. The changes in flow and demand have a combined effect on the Missouri Summer regulated flow. The supply deficit tends to be driven by the change in flow over the region. Spatial analysis demonstrates the relationship between the supply deficit and the change in demand over urban areas not along a main river or with limited storage, and over areas upstream of groundwater dependent fields with therefore overestimated demand.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Quantification of marine aerosol subgrid variability and its correlation with clouds based on high‐resolution regional modeling

Abstract One limitation of most global climate models (GCMs) is that with the horizontal resolutions they typically employ, they cannot resolve the subgrid variability (SGV) of clouds and aerosols, adding extra uncertainties to the aerosol radiative forcing estimation. To inform the development of an aerosol subgrid variability parameterization, here we analyze the aerosol SGV over the southern Pacific Ocean simulated by the high‐resolution Weather Research and Forecasting model coupled to Chemistry. We find that within a typical GCM grid, the aerosol mass subgrid standard deviation is 15% of the grid‐box mean mass near the surface on a 1 month mean basis. The fraction can increase to 50% in the free troposphere. The relationships between the sea‐salt mass concentration, meteorological variables, and sea‐salt emission rate are investigated in both the clear and cloudy portion. Under clear‐sky conditions, marine aerosol subgrid standard deviation is highly correlated with the standard deviations of vertical velocity, cloud water mixing ratio, and sea‐salt emission rates near the surface. It is also strongly connected to the grid box mean aerosol in the free troposphere (between 2 km and 4 km). In the cloudy area, interstitial sea‐salt aerosol mass concentrations are smaller, but higher correlation is found between the subgrid standard deviations of aerosol mass and vertical velocity. Additionally, we find that decreasing the model grid resolution can reduce the marine aerosol SGV but strengthen the correlations between the aerosol SGV and the total water mixing ratio (sum of water vapor, cloud liquid, and cloud ice mixing ratios).

Lin, Guangxing↗
DOE OSTI2021

The IDAES process modeling framework and model library—Flexibility for process simulation and optimization

Abstract Energy systems and manufacturing processes of the 21st century are becoming increasingly dynamic and interconnected, which require new capabilities to effectively model and optimize their design and operations. Such next generation computational tools must leverage state‐of‐the‐art techniques in optimization and be able to rapidly incorporate new advances. To address these requirements, we have developed the Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform, which builds on the strengths of both process simulators (model libraries) and algebraic modeling languages (advanced solvers). This paper specifically presents the IDAES Core Modeling Framework (IDAES‐CMF), along with a case study demonstrating the application of the framework to solve process optimization problems. Capabilities provided by this framework include a flexible, modifiable, open‐source platform for optimization of process flowsheets utilizing state‐of‐the‐art solvers and solution techniques, fully open and extensible libraries of dynamic unit operations models and thermophysical property models, and integrated support for superstructure‐based conceptual design and optimization under uncertainty.

42 ENGINEERING↗