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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Tracking vegetation phenology across diverse North American biomes using PhenoCam imagery

Vegetation phenology controls the seasonality of many ecosystem processes, as well as numerous biosphere-atmosphere feedbacks. Phenology is also highly sensitive to climate change and variability. Here we present a series of datasets, together consisting of almost 750 years of observations, characterizing vegetation phenology in diverse ecosystems across North America. Our data are derived from conventional, visible-wavelength, automated digital camera imagery collected through the PhenoCam network. For each archived image, we extracted RGB (red, green, blue) colour channel information, with means and other statistics calculated across a region-of-interest (ROI) delineating a specific vegetation type. From the high-frequency (typically, 30 min) imagery, we derived time series characterizing vegetation colour, including "canopy greenness", processed to 1- and 3-day intervals. For ecosystems with one or more annual cycles of vegetation activity, we provide estimates, with uncertainties, for the start of the "greenness rising" and end of the "greenness falling" stages. Lastly, the database can be used for phenological model validation and development, evaluation of satellite remote sensing data products, benchmarking earth system models, and studies of climate change impacts on terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model’s accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy relaxation model, which can only be applied to molecules, the new model is applicable to atoms, molecules, ions, and their mixtures. Numerical examples and model validations are carried out with two gas mixtures using the maximum entropy linear model: one mixture consists of nitrogen molecules undergoing internal excitation and dissociation and the other consists of nitrogen atoms undergoing internal excitation and ionization. Results show that the original hundreds to thousands of microscopic equations can be reduced to two macroscopic equations with almost perfect agreement for the total number density and total internal energy using only one or two groups. We also obtain good prediction of the microscopic state populations using 5-10 groups in the macroscopic equations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Stellar granulation as the source of high-frequency flicker in Kepler light curves

A large fraction of cool, low-mass stars exhibit brightness fluctuations that arise from a combination of convective granulation, acoustic oscillations, magnetic activity, and stellar rotation. Much of the short-timescale variability takes the form of stochastic noise, whose presence may limit the progress of extrasolar planet detection and characterization. In order to lay the groundwork for extracting useful information from these quasi-random signals, we focus on the origin of the granulation-driven component of the variability. We apply existing theoretical scaling relations to predict the star-integrated variability amplitudes for 508 stars with photometric light curves measured by the Kepler mission. We also derive an empirical correction factor that aims to account for the suppression of convection in F-dwarf stars with magnetic activity and shallow convection zones. So that we can make predictions of specific observational quantities, we performed Monte Carlo simulations of granulation light curves using a Lorentzian power spectrum. These simulations allowed us to reproduce the so-called flicker floor (i.e., a lower bound in the relationship between the full light-curve range and power in short-timescale fluctuations) that was found in the Kepler data. The Monte Carlo model also enabled us to convert the modeled fluctuation variance into a flicker amplitude directly comparable with observations. When the magnetic suppression factor described above is applied, the model reproduces the observed correlation between stellar surface gravity and flicker amplitude. Observationally validated models like these provide new and complementary evidence for a possible impact of magnetic activity on the properties of near-surface convection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

The Double-edged Sword of Data-driven Super-Resolution: Adversarial Super-resolution Models

Data-driven super-resolution (SR) methods are often integrated into imaging pipelines as preprocessing steps to improve downstream tasks such as classification and detection. However, these SR models introduce a previously unexplored attack surface into imaging pipelines. In this paper, we present AdvSR, a framework demonstrating that adversarial behavior can be embedded directly into SR model weights during training, requiring no access to inputs at inference time. Unlike prior attacks that perturb inputs or rely on backdoor triggers, AdvSR operates entirely at the model level. By jointly optimizing for reconstruction quality and targeted adversarial outcomes, AdvSR produces models that appear benign under standard image quality metrics while inducing downstream misclassification. We evaluate AdvSR on three SR architectures (SRCNN, EDSR, SwinIR) paired with a YOLOv11 classifier and demonstrate that AdvSR models can achieve high attack success rates with minimal quality degradation. These findings highlight a new model-level threat for imaging pipelines, with implications for how practitioners source and validate models in safety-critical applications.

Sullivan, Haley [ORNL] (ORCID:0000000274069217)↗
DOE OSTI2014

Comparison of the Accuracy and Speed of Transient Mobile A/C System Simulation Models: Preprint

The operation of air conditioning (A/C) systems is a significant contributor to the total amount of fuel used by light- and heavy-duty vehicles. Therefore, continued improvement of the efficiency of these mobile A/C systems is important. Numerical simulation has been used to reduce the system development time and to improve the electronic controls, but numerical models that include highly detailed physics run slower than desired for carrying out vehicle-focused drive cycle-based system optimization. Therefore, faster models are needed even if some accuracy is sacrificed. In this study, a validated model with highly detailed physics, the 'Fully-Detailed' model, and two models with different levels of simplification, the 'Quasi-Transient' and the 'Mapped- Component' models, are compared. The Quasi-Transient model applies some simplifications compared to the Fully-Detailed model to allow faster model execution speeds. The Mapped-Component model is similar to the Quasi-Transient model except instead of detailed flow and heat transfer calculations in the heat exchangers, it uses lookup tables created with the Quasi-Transient model. All three models are set up to represent the same physical A/C system and the same electronic controls. Speed and results of the three model versions are compared for steady state and transient operation. Steady state simulated data are also compared to measured data. The results show that the Quasi-Transient and Mapped-Component models ran much faster than the Fully-Detailed model, on the order of 10- and 100-fold, respectively. They also adequately approach the results of the Fully-Detailed model for steady-state operation, and for drive cycle-based efficiency predictions

02 PETROLEUM↗
DOE OSTI2019

Analysis of the Effect of Vehicle Platooning on the Optimal Control of a Heavy Duty Engine Thermal System

One promising method for reducing fuel consumption and emissions, particularly in heavy duty trucks, is platooning. As the distance between vehicles decreases, the following vehicles will experience less aerodynamic drag on the front of the vehicle. However, reducing the velocity of the air contacting the front of the vehicle could have adverse effects on the temperature of the engine. To compensate for this effect, the energy consumption of the engine cooling system might increase, ultimately limiting the overall improvements obtained with platooning. Understanding the coupling between drag reduction and engine cooling load requirement is key for successfully implementing platooning strategies. Additionally, in a Connected and Automated Vehicle (CAV) environment, where information of the future engine load becomes available, the operation of the cooling system can be optimized in order to achieve the maximum fuel consumption reduction. In this paper, a control-oriented physics-based model for the engine cooling loop of a Volvo engine is developed and validated against road data. Starting from the validated model, an optimal control problem for the coolant system is formulated considering the tradeoff between the tracking of the engine temperature setpoint and the corresponding fuel consumption under different trailing distances. To compare the coolant system performance, Dynamic Programming (DP) is used to determine the global optimal solution for the coolant system actuator. The coupling between optimal cooling system operation and reduction in ram air are evaluated by comparing the results obtained from the DP under different platooning conditions against the unrestricted scenario. In addition, the paper analyzes the changes in the tradeoff between fuel consumption and setpoint tracking for different vehicle distances. This analysis will provide useful insight on the sensitivity of the coolant system controller calibration to the platoon distance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

RELAP5-3D validation studies based on the High Temperature Test facility

In the spring and summer of 2019, experiments were conducted at the High Temperature Test Facility (HTTF) that form the basis of an upcoming high-temperature gas-cooled reactor (HTGR) thermal hydraulics (T/H) benchmark. HTTF is an integral effects test facility for HTGR T/H modeling validation. This paper presents RELAP5-3D models of two of those experiments: PG-27, a pressurized conduction cooldown (PCC); and PG-29, a depressurized conduction cooldown (DCC). These models used the RELAP5-3D model of HTTF originally developed by Paul Bayless as a starting point. The sensitivity analysis and uncertainty quantification code, RAVEN was used to perform calibration studies for the steady-state portion of PG-27. Here we developed four PG-27 calibrations based on steady-state conditions. These calibrations all used an effective thermal conductivity equal to 36 % of the measured thermal conductivity, but they differed with respect to the frictional pressure drops and radial conduction models. These models all captured the trends in steady-state temperature distributions and transient temperature behavior well. All four calibrations show room for improvement in predicting the transient temperature rise. The smallest error in temperature rise during the transient was a 21 % underprediction, and the largest was a 48 % underprediction. The errors in transient temperature rise are largely a result of a mismatch in power density between the RELAP5-3D model and the experiment due to the location of active heater rods along the boundary between heat structures in the model. The best of these calibrations was applied to PG-29 to model the DCC. Once again, temperatures during the transient were underpredicted but trends in temperature were captured. The RELAP5-3D model captured trends in the data but could not reproduce measured temperatures exactly. This result is not attributed to deficiencies in the experimental data or to RELAP5–3D itself. Rather, this result likely arises due to the some of the assumptions and decisions made when the RELAP5-3D model was first developed, prior to the execution of HTTF experiments. An agreement in prediction of temperature trends but challenges reproducing HTTF temperatures within measurement uncertainty is consistent with previous analyses of HTTF in the literature. Future RELAP5-3D validation activities centered around HTTF may be able to provide greater insight into the code’s capabilities for HTGR modeling with a more finely nodalized model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Ductile Tearing of Thin Aluminum Plates Under Blast Loading: Predictions with Fully Coupled Models and Biaxial Material Response Characterization

The work presented in this report concerns the response and failure of thin 2024- T3 aluminum alloy circular plates to a blast load produced by the detonation of a nearby spherical charge. The plates were fully clamped around the circumference and the explosive charge was located centrally with respect to the plate. The principal objective was to conduct a numerical model validation study by comparing the results of predictions to experimental measurements of plate deformation and failure for charges with masses in the vicinity of the threshold between no tearing and tearing of the plates. Stereo digital image correlation data was acquired for all tests to measure the deflection and strains in the plates. The size of the virtual strain gage in the measurements, however, was relatively large, so the strain measurements have to be interpreted accordingly as lower bounds of the actual strains in the plate and of the severity of the strain gradients. A fully coupled interaction model between the blast and the deflection of the structure was considered. The results of the validation exercise indicated that the model predicted the deflection of the plates reasonably accurately as well as the distribution of strain on the plate. The estimation of the threshold charge based on a critical value of equivalent plastic strain measured in a bulge test, however, was not accurate. This in spite of efforts to determine the failure strain of the aluminum sheet under biaxial stress conditions. Further work is needed to be able to predict plate tearing with some degree of confidence. Given the current technology, at least one test under the actual blast conditions where the plate tears is needed to calibrate the value of equivalent plastic strain when failure occurs in the numerical model. Once that has been determined, the question of the explosive mass value at the threshold could be addressed with more confidence.

36 MATERIALS SCIENCE↗
DOE OSTI2020

On the competition between mixing rate and uniformity in a coaxial hydrodynamic focusing mixer

Fast microfluidic mixers for use with line-of-sight integrating detection schemes pose unique challenges. Such detectors typically cannot discriminate signal from slow moving (e.g. near internal walls) and fast-moving portions of the fluid stream. This convolves reaction rate dynamics with fluid flow residence time dynamics. Further, the small cross sections of typical three-dimensional hydrodynamic focusing devices lead to lower detection signals. The current study focuses on achieving both small time scales of mixing and homogenous residence times. This is achieved by injecting sample through a center capillary and hydrodynamically focusing using a sheath flow within a tapered second capillary. The current design also features a third, larger coaxial capillary. The mixed stream flows into the large cross-section of this third capillary to decelerate and expand the stream by up to 14-fold to improve line-of-sight signal strength of reaction products. Hydrodynamic focusing, mixing, and expansion are studied using analytical and numerical models and also studied experimentally using a fluorescein-iodide quenching reaction. The experimentally validated models are used to explore trade-offs between mixing rate and uniformity. For the first time, this work presents detailed analysis of the Lagrangian time history of species transport during mixing inside coaxial capillaries to measure mixing nonuniformity. The mixing region enables order 100 μs mixing times and residence time widths of the same order (140 μs).

42 ENGINEERING↗
DOE OSTI2013

Insights into the mechanism of X-ray-induced disulfide-bond cleavage in lysozyme crystals based on EPR, optical absorption and X-ray diffraction studies

Electron paramagnetic resonance (EPR) and online UV–visible absorption microspectrophotometry with X-ray crystallography have been used in a complementary manner to follow X-ray-induced disulfide-bond cleavage, to confirm a multi-track radiation-damage process and to develop a model of that process. Electron paramagnetic resonance (EPR) and online UV–visible absorption microspectrophotometry with X-ray crystallography have been used in a complementary manner to follow X-ray-induced disulfide-bond cleavage. Online UV–visible spectroscopy showed that upon X-irradiation, disulfide radicalization appeared to saturate at an absorbed dose of approximately 0.5–0.8 MGy, in contrast to the saturating dose of ∼0.2 MGy observed using EPR at much lower dose rates. The observations suggest that a multi-track model involving product formation owing to the interaction of two separate tracks is a valid model for radiation damage in protein crystals. The saturation levels are remarkably consistent given the widely different experimental parameters and the range of total absorbed doses studied. The results indicate that even at the lowest doses used for structural investigations disulfide bonds are already radicalized. Multi-track considerations offer the first step in a comprehensive model of radiation damage that could potentially lead to a combined computational and experimental approach to identifying when damage is likely to be present, to quantitate it and to provide the ability to recover the native unperturbed structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

LiCaAIF 6 :Eu Scintillator Family Neutron Detection (Final Report)

The proposed work was based on a learning cycle format with three parts, (1) Modeling, (2) Growth, (3) Characterization, to investigate the family of colquiriite scintillators and various activating dopants as efficiently and effectively as possible. Under this research methodology, each of these functions would feed information to the next. Each iteration around the cycle was expected to improve results and provide clues to the best path forward for the next iteration. However, it was realized that this research model is not robust and unable to handle setbacks at any one of the functions. Unfortunately, the project suffered setbacks in the “Growth” function and progress in the other functions was severely restricted. Of course, numerous alternative paths were trialed within the growth function to enable progress, but these required addition time and resources which in the end only provided limited progress. After reviewing the project as a whole, it can be concluded that the research model used was indeed too fragile for this sort of research and a more robust plan should be utilized in the future. As a whole though, significant progress was made toward understanding the barriers toward realizing the benefits of this family of scintillators through modeling. Various paths forward were postulated, but limited growth and synthesis capabilities prevented experimental validation. Experimentally, it was found that the synthesis and growth of colquiriite scintillators requires special considerations for its thermodynamic and chemical properties. These were overcome in the end and a new, lower cost growth method realized, but too late to have a significant impact in validating modeling hypotheses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Evaluation of Engineered Barrier Systems FY20 Report

This report describes research and development (R&D) activities conducted during fiscal year 2020 (FY20) specifically related to the Engineered Barrier System (EBS) R&D Work Package in the Spent Fuel and Waste Science and Technology (SFWST) Campaign supported by the United States (U.S.) Department of Energy (DOE). The R&D activities focus on understanding EBS component evolution and interactions within the EBS, as well as interactions between the host media and the EBS. A primary goal is to advance the development of process models that can be implemented directly within the Generic Disposal System Analysis (GDSA) platform or that can contribute to the safety case in some manner such as building confidence, providing further insight into the processes being modeled, establishing better constraints on barrier performance, etc. The FY20 EBS activities involved not only modeling and analysis work, but experimental work as well. Despite delays to some planned activities due to COVID-19 precautions, progress was made during FY20 in multiple research areas and documented in this report as follows: (1) EBS Task Force: Task 9/FEBEX Modeling Final Report: Thermo-Hydrological Modeling with PFLOTRAN, (2) preliminary sensitivity analysis for the FEBEX in-situ heater test, (3) cement-carbonate rock interaction under saturated conditions: from laboratory to modeling, (4) hydrothermal experiments, (5) progress on investigating the high temperature behavior of the uranyl-carbonate complexes, (6) in-situ and electrochemical work for model validation, (7) investigation of the impact of high temperature on EBS bentonite with THMC modeling, (8) sorption and diffusion experiments on bentonite, (9) chemical controls on montmorillonite structure and swelling pressure, (10) microscopic origins of coupled transport processes in bentonite, (11) understanding the THMC evolution of bentonite in FEBEX-DP—coupled THMC modeling, (12) modeling in support of HotBENT, an experiment studying the effects of high temperatures on clay buffers/near-field, and (13) high temperature heating and hydration column test on bentonite.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

TH-A-9A-08: Knowledge-Based Quality Control of Clinical Stereotactic Radiosurgery Treatment Plans

Purpose: To develop a quality control tool to reduce stereotactic radiosurgery (SRS) planning variability using models that predict achievable plan quality metrics (QMs) based on individual patient anatomy. Methods: Using a knowledge-based methodology that quantitatively correlates anatomical geometric features to resultant organ-at-risk (OAR) dosimetry, we developed models for predicting achievable OAR dose-volume histograms (DVHs) by training with a cohort of previously treated SRS patients. The DVH-based QMs used in this work are the gradient measure, GM=(3/4pi)^1/3*[V50%^1/3−V100%^1/3], and V10Gy of normal brain. As GM quantifies the total rate of dose fall-off around the planning target volume (PTV), all voxels inside the patient's body contour were treated as OAR for DVH prediction. 35 previously treated SRS plans from our institution were collected; all were planned with non-coplanar volumetric-modulated arc therapy to prescription doses of 12–25 Gy. Of the 35-patient cohort, 15 were used for model training and 20 for model validation. Accuracies of the predictions were quantified by the mean and the standard deviation of the difference between clinical and predicted QMs, δQM=QM-clin−QM-pred. Results: Best agreement between predicted and clinical QMs was obtained when models were built separately for V-PTV<2.5cc and V-PTV>2.5cc. Eight patients trained the V-PTV<2.5cc model and seven patients trained the V-PTV>2.5cc models, respectively. The mean and the standard deviation of δGM were 0.3±0.4mm for the training sets and −0.1±0.6mm for the validation sets, demonstrating highly accurate GM predictions. V10Gy predictions were also highly accurate, with δV10Gy=0.8±0.7cc for the training sets and δV10Gy=0.7±1.4cc for the validation sets. Conclusion: The accuracy of the models in predicting two key SRS quality metrics highlights the potential of this technique for quality control for SRS treatments. Future investigations will seek to determine whether QM variations are due to residual model inaccuracies or true plan quality variations in the clinical sample. Support from Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Thermal model development and validation for rapid filling of high pressure hydrogen tanks

This paper describes the development of thermal models for the filling of high pressure hydrogen tanks with experimental validation. Two models are presented; the first uses a one-dimensional, transient, network flow analysis code developed at Sandia National Labs, and the second uses the commercially available CFD analysis tool Fluent. These models were developed to help assess the safety of Type IV high pressure hydrogen tanks during the filling process. The primary concern for these tanks is due to the increased susceptibility to fatigue failure of the liner caused by the fill process. Thus, a thorough understanding of temperature changes of the hydrogen gas and the heat transfer to the tank walls is essential. The effects of initial pressure, filling time, and fill procedure were investigated to quantify the temperature change and verify the accuracy of the models. In this paper we show that the predictions of mass averaged gas temperature for the one and three-dimensional models compare well with the experiment and both can be used to make predictions for final mass delivery. Furthermore, due to buoyancy and other three-dimensional effects, however, the maximum wall temperature cannot be predicted using one-dimensional tools alone which means that a three-dimensional analysis is required for a safety assessment of the system.

42 ENGINEERING↗
DOE OSTI2015

SU-E-T-630: Predictive Modeling of Mortality, Tumor Control, and Normal Tissue Complications After Stereotactic Body Radiotherapy for Stage I Non-Small Cell Lung Cancer

Purpose: While rates of local control have been well characterized after stereotactic body radiotherapy (SBRT) for stage I non-small cell lung cancer (NSCLC), less data are available characterizing survival and normal tissue toxicities, and no validated models exist assessing these parameters after SBRT. We evaluate the reliability of various machine learning techniques when applied to radiation oncology datasets to create predictive models of mortality, tumor control, and normal tissue complications. Methods: A dataset of 204 consecutive patients with stage I non-small cell lung cancer (NSCLC) treated with stereotactic body radiotherapy (SBRT) at the University of Pennsylvania between 2009 and 2013 was used to create predictive models of tumor control, normal tissue complications, and mortality in this IRB-approved study. Nearly 200 data fields of detailed patient- and tumor-specific information, radiotherapy dosimetric measurements, and clinical outcomes data were collected. Predictive models were created for local tumor control, 1- and 3-year overall survival, and nodal failure using 60% of the data (leaving the remainder as a test set). After applying feature selection and dimensionality reduction, nonlinear support vector classification was applied to the resulting features. Models were evaluated for accuracy and area under ROC curve on the 81-patient test set. Results: Models for common events in the dataset (such as mortality at one year) had the highest predictive power (AUC = .67, p < 0.05). For rare occurrences such as radiation pneumonitis and local failure (each occurring in less than 10% of patients), too few events were present to create reliable models. Conclusion: Although this study demonstrates the validity of predictive analytics using information extracted from patient medical records and can most reliably predict for survival after SBRT, larger sample sizes are needed to develop predictive models for normal tissue toxicities and more advanced machine learning methodologies need be consider in the future.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Investigation of post-injection strategies for diesel engine Catalyst Heating Operation using a vapor-liquid-equilibrium-based spray model

Most multidimensional engine simulations spend much time solving for non-equilibrium spray dynamics (atomization, collision, vaporization). However, their accuracy is limited by significant grid dependency, and the need for extensive calibration. This is critical for modeling cold-start diesel fuel post injections, which occur at low temperatures and pressures, far from typical model validation ranges. At the same time, resolving micron-scale spray phenomena would render full Eulerian multiphase calculations prohibitive. In this study, an improved phase equilibrium based approach was implemented and assessed for simulating diesel catalyst heating operation strategies. A phase equilibrium solver based on the model by Yue and Reitz [1] was implemented: a fully multiphase CFD solver is employed with an engineering-size engine grid, and fuel injection is modeled using the standard Lagrangian parcels approach. Mass and energy from the liquid parcels are released to the Eulerian multiphase mixture according to an equilibrium-based liquid jet model. An improved phase equilibrium solver was developed to handle large real-gas mixtures such as those from accurate chemical kinetics mechanisms. The liquid-jet model was improved such that momentum transfer to the Eulerian solver better reproduces the physical spray jet structure. Validation of liquid/vapor penetration predictions showed that the model yields accurate results with very limited tuning and low sensitivity to the few calibration constants. In-cylinder simulations of diesel catalyst heating operation strategies showed that capturing spray structure is paramount when short, transient injection pulses and low temperatures are present. Furthermore, the EP model provides improved predictions of post-injection spray structure and ignitability, while conventional spray modeling does not capture the increase of liquid penetration during the expansion stroke. Finally, the only important EP model calibration constant, Cliq, does not affect momentum transfer, but it changes the local charge cooling distribution through the local energy transfer, which makes it candidate to additional research. The results confirm that non-equilibrium spray processes do not need to be resolved in engineering simulations of high-pressure diesel sprays.

42 ENGINEERING↗
DOE OSTI2016

Dynamic order reduction of thin-film deposition kinetics models: A reaction factorization approach

A set of numerical tools for the analysis and dynamic dimension reduction of chemical vapor and atomic layer deposition (ALD) surface reaction models is developed in this work. The approach is based on a two-step process where in the first, the chemical species surface balance dynamic equations are factored to effectively decouple the (nonlinear) reaction rates, a process that eliminates redundant dynamic modes and that identifies conserved quantities. If successful, the second phase is implemented to factor out redundant dynamic modes when species relatively minor in concentration are omitted; if unsuccessful, the technique points to potential model structural problems. An alumina ALD process is used for an example consisting of 19 reactions and 23 surface and gas-phase species. Using the approach developed, the model is reduced by nineteen modes to a four-dimensional dynamic system without any knowledge of the reaction rate values. Results are interpreted in the context of potential model validation studies.

42 ENGINEERING↗
DOE OSTI2015

CAEBAT OAS/VIBE Production Release v1.1

The objective of the project is to develop a mathematical and computational infrastructure, and modeling framework that will enable seamless multi-scale and multi-physics simulations of battery performance and safety. The modeling framework will transfer the information between models in a physically consistent and mathematically rigorous fashion for both spatial and temporal variations. The end result will be a verified, computationally scalable, portable, and flexible (extensible and easily-modified) framework that can integrate models from the other CAEBAT tasks and industrial partners. The framework will be used to validate models and modeling approaches against experiments and to support rapid prototyping of advanced battery concepts. Fig. 2 shows different parts of CAEBAT VIBE simulation environment that work together to provide user with flexibility in the problem setup, solution formulation and simulation launch. Each of the parts is discussed in subsequent sections with corresponding examples.

25 ENERGY STORAGE↗