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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Vector-model-supported optimization in volumetric-modulated arc stereotactic radiotherapy planning for brain metastasis

Long planning time in volumetric-modulated arc stereotactic radiotherapy (VMA-SRT) cases can limit its clinical efficiency and use. A vector model could retrieve previously successful radiotherapy cases that share various common anatomic features with the current case. The prsent study aimed to develop a vector model that could reduce planning time by applying the optimization parameters from those retrieved reference cases. Thirty-six VMA-SRT cases of brain metastasis (gender, male [n = 23], female [n = 13]; age range, 32 to 81 years old) were collected and used as a reference database. Another 10 VMA-SRT cases were planned with both conventional optimization and vector-model-supported optimization, following the oncologists' clinical dose prescriptions. Planning time and plan quality measures were compared using the 2-sided paired Wilcoxon signed rank test with a significance level of 0.05, with positive false discovery rate (pFDR) of less than 0.05. With vector-model-supported optimization, there was a significant reduction in the median planning time, a 40% reduction from 3.7 to 2.2 hours (p = 0.002, pFDR = 0.032), and for the number of iterations, a 30% reduction from 8.5 to 6.0 (p = 0.006, pFDR = 0.047). The quality of plans from both approaches was comparable. From these preliminary results, vector-model-supported optimization can expedite the optimization of VMA-SRT for brain metastasis while maintaining plan quality.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Modeling and Optimization Methods for Controlling and Sizing Grid-connected Energy Storage: A Review

Purpose of Review Energy storage is capable of providing a variety of services and solving a multitude of issues in today's rapidly evolving electric power grid. This paper reviews recent research on modeling and optimization methods for optimally controlling and sizing grid-connected battery energy storage systems (BESSs). Open issues and promising research directions are discussed. Recent Findings Recent studies on BESS dispatch, evaluation, and sizing focus on advanced modeling and optimization methods to maximize stacked value streams from multiple services. BESS models have been improved to better represent operational characteristics or capture degradation effects. Different solution methods and optimization techniques have been proposed to improve the benefits and cost-effectiveness of BESSs, using deterministic approaches prevalently but with impressive progress in capturing and addressing uncertainties. Summary Recent progress in BESS scheduling and sizing better supports planning and operational decision-making in different use cases, which is highly important to advance the deployment of BESSs. Additional research is required to properly model the trade-off between short-term benefits and service life with multiple degradation effects explicitly considered in the decision-making process. Advanced methods are to be developed for effectively determining optimal BESS sizes that maximize overall benefits within a varying lifetime considering diversified system, conditions as well as uncertainties at planning and operational stages.

Wu, Di↗
DOE OSTI2024

Reduced-dimension Bayesian optimization for model calibration of transient vapor compression cycles

Development and calibration of first-principles dynamic models of vapor compression cycles (VCCs) is of critical importance for applications that include control design and fault detection and diagnostics. Nevertheless, the inherent complexity of models that are represented by large systems of differential–algebraic equations leads to significant challenges for model calibration processes that utilize classical gradient-based methods. Bayesian optimization (BO) is a sample-efficient and gradient-free approach using a probabilistic surrogate model and optimal search over a feasible parameter space. Despite the benefits of BO in reducing computational costs, challenges remain in dealing with a high-dimensional calibration task resulting from a large set of parameters that have significant impacts on system behavior and need to be calibrated simultaneously. This paper presents a reduced-dimension BO framework for calibrating transient VCCs models where the calibration space is projected to a low-dimensional subspace for accelerating convergence of the solution algorithm and consequently reducing the number of transient simulations. The proposed approach was demonstrated via two case studies associated with different VCC applications where 10 parameters were calibrated in each case using laboratory measurements. The reduced-dimension BO framework only required 1 / 8 th of the iterations associated with a standard BO method that deals with high-dimensional calibration parameters for converged solutions and yielded comparable accuracy. Furthermore, both calibrated models revealed significant accuracy improvements compared to uncalibrated models.

Ma, Jiacheng↗
DOE OSTI2017

Topology-Aware Performance Optimization and Modeling of Adaptive Mesh Refinement Codes for Exascale

Here, we introduce a topology-aware performance optimization and modeling workflow for AMR simulation that includes two new modeling tools, ProgrAMR and Mota Mapper, which interface with the BoxLib AMR framework and the SSTmacro network simulator. ProgrAMR allows us to generate and model the execution of task dependency graphs from high-level specifications of AMR-based applications, which we demonstrate by analyzing two example AMR-based multigrid solvers with varying degrees of asynchrony. Mota Mapper generates multiobjective, network topology-aware box mappings, which we apply to optimize the data layout for the example multigrid solvers. While the sensitivity of these solvers to layout and execution strategy appears to be modest for balanced scenarios, the impact of better mapping algorithms can be significant when performance is highly constrained by network hop latency. Furthermore, we show that network latency in the multigrid bottom solve is the main contributing factor preventing good scaling on exascale-class machines.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Optimal Sizing of Energy Storage for Community Microgrids Considering Building Thermal Dynamics

This paper proposes an optimization model for the optimal sizing of energy storage in community microgrids considering the building thermal dynamics and customer comfort preference. The proposed model minimizes the annualized cost of the community microgrid, including energy storage investment, purchased energy cost, demand charge, energy storage degradation cost, voluntary load shedding cost and the cost associated with customer discomfort due to room temperature deviation. The decision variables are the power and energy capacity of invested energy storage. In particular, we assume the heating, ventilation and air-conditioning (HVAC) systems can be scheduled intelligently by the microgrid central controller while maintaining the indoor temperature in the comfort range set by customers. For this purpose, the detailed thermal dynamic characteristics of buildings have been integrated into the optimization model. Numerical simulation shows significant cost reduction by the proposed model. The impacts of various costs on the optimal solution are investigated by sensitivity analysis.

Liu, Guodong↗
DOE OSTI2018

Hanford Direct Feed Low Activity Waste Program Throughput Optimization Through Modeling - 18587

The Direct Feed Low Activity Waste (DFLAW) program at Hanford allows for the early treatment of tank wastes years earlier than previously planned. Operational Research (OR) modeling is being used to provide invaluable insight into how complex and integrated processes will operate. The DFLAW OR models are used to help optimize the design and operation of the integrated system. The DFLAW OR models include the processes and real-life complexities involved in the day-to-day operation of the systems and equipment, and can predict key performance characteristics including throughput, mission timescale, equipment and labor utilization, lag storage and capacity requirements. The DFLAW OR models also have the in-built capability to simulate random events such as equipment failures. Adding random variability to models introduces a real-life element to model results. For example, OR modeling breakdown analysis of equipment failure and restoration times may inform specific improvements to a design and plant operation, including areas where the provision of spare (duty/standby) equipment would prove beneficial; the optimum number and capacity of lag storage tanks (for waste intermediate storage, reagents, etc.); operational issues, including scheduling constraints, labor resource constraints, effect of shift schedules (e.g. days only, extended shifts, 24/7),, maintenance strategies, including planned maintenance, equipment upgrades, on-hand spare part stockholding, etc. At Hanford, standalone OR models to date, have been used to help identify key operational issues and improve the design and operation of individual systems within the Tank Farms, Low Activity Waste Pretreatment System (LAWPS), Low Activity Waste (LAW) Vitrification and Effluent Management Facility (EMF) and Integrated Disposal Facility (IDF), logistics and infrastructure, 222-S laboratory [References 1 and 2] including: - Identification of critical spares including transfer pumps; - Underpin size and number of lag storage tanks to maintain continuous LAW feed to the LAW melters; - Underpin sample turnaround times at the 222-S Laboratory (e.g. feed prequalification and evaporator campaign samples) and determine how targets can be achieved without impacting waste feed delivery to LAWPS and the LAW Vitrification Facility; - Determine operational strategy required at IDF including shift schedules and sizes and the number of ILAW transporters that can support DFLAW throughput; - Identification of lag storage management strategies for glass formers, reagents, other consumables due to delivery distance and delays due to bad weather; and - Truck delivery badging needs to support 24/7 operation and management of shift in/out times required to reduce congestion. An Integrated DFLAW OR model has been developed and combines the standalone OR models such that integrated throughput and availability can be assessed from a program perspective. The Integrated OR model will provide a more detailed understanding of the interactions between Tank Farms, LAWPS, LAW VIT and IDF such that key bottleneck areas can be identified and ensure improvements are focused. Examples of future improvements that may be considered include identification of critical spare parts, required on-site maintenance capabilities, shift scheduling, and craft and labor availability. The methods, results and insights derived by DFLAW OR modeling efforts are expected to provide useful applications to other projects that involve combinations of mechanical handling, chemical processing, waste treatment/packaging or environmental remediation operations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models

Carbon nanotubes have become widely used in a variety of applications including biosensors and drug carriers. Therefore, the issue of carbon nanotube toxicity is increasingly an area of focus and concern. While previous studies have focused on the gross mechanisms of action relating to nanomaterials interacting with biological entities, this study proposes detailed mechanisms of action, relating to nanotoxicity, for a series of decorated (functionalized) carbon nanotube complexes based on previously reported QSAR models. Possible mechanisms of nanotoxicity for six endpoints (bovine serum albumin, carbonic anhydrase, chymotrypsin, hemoglobin along with cell viability and nitrogen oxide production) have been extracted from the corresponding optimized QSAR models. The molecular features relevant to each of the endpoint respective mechanism of action for the decorated nanotubes are also discussed. Based on the molecular information contained within the optimal QSAR models for each nanotoxicity endpoint, either the decorator attached to the nanotube is directly responsible for the expression of a particular activity, irrespective of the decorator's 3D-geometry and independent of the nanotube, or those decorators having structures that place the functional groups of the decorators as far as possible from the nanotube surface most strongly influence the biological activity. These molecular descriptors are further used to hypothesize specific interactions involved in the expression of each of the six biological endpoints. - Highlights: • Proposed toxicity mechanism of action for decorated nanotubes complexes • Discussion of the key molecular features for each endpoint's mechanism of action • Unique mechanisms of action for each of the six biological systems • Hypothesized mechanisms of action based on QSAR/QNAR predictive models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

CYCLE MODELING AND OPTIMIZATION OF AN INTEGRALLY GEARED sCO2 COMPANDER

This paper presents the selection of a system configuration and off-design control method for an integrally geared compander based on cycle modeling and optimization. The goal of the cycle modeling was to determine a cycle configuration that would reach an efficiency of 50% at design conditions and to optimize off-design control to maintain high efficiencies. The compander is being developed for use in a concentrated solar power supercritical carbon dioxide power plant with expected turbine inlet temperatures of 705°C and utilizing dry cooling leading to compressor inlet temperature varying between 35°C and 55°C. The compander is unique as it consists of eight turbomachinery stages on four pinions all being driven by a single bull gear. The separate stages offer the opportunity to consider a variety of flow splits and cycle configurations including intercooling and multiple stages of reheat. Cycle modeling was conducted in two stages: on-design and off-design. On-design modeling was simulated with all components operating at their design point. This was used to compare the performance of different cycle configurations and design temperatures. Off-design modeling was then performed to investigate the temperature dependence of the cycle efficiency and power output and to develop a control strategy. Strategies considered and discussed include: turbine bypass, compressor recycle, inlet guide vanes, and inventory control. To determine the best operating conditions for each configuration and control strategy, a genetic algorithm was implemented to optimize the cycle performance across the range of operating temperatures being considered. The final selection of cycle configuration, design temperature and control strategy is also presented.

bennett, jeffrey↗
DOE OSTI2024

Model-based optimization strategies for direct hydrogenation of carbon dioxide to dimethyl ether

Here, this study discusses model-based optimization strategies for CO 2 hydrogenation to dimethyl ether (DME) over aCuZnZr (CZZ) and ferrite (FER) mixed catalyst system in a packed-bed reactor configuration. A two-dimensional axisymmetric, nonisothermal packed-bed reactor model was developed using COMSOL Multiphysics 6.2 software. The model solves two-dimensional (radial and axial) heat and mass transport equations in the packed-bed and integrates intraparticle diffusion and heat transfer in a 1D approach. This powerful feature differs from a traditional porous media approach and takes into account any heat and mass transfer limitations that may exist. Analysis shows that the heat transfer limitations are negligible, but strong internal mass transfer limitations were observed at 10 ≤ WHSV ≤ 90 h -1 on the FER catalyst and at 240 °C. The optimum catalyst composition (i.e., mixing ratio) varies depending on the operating regime. The FER catalyst weight in the mixture can be as low as 5 wt.%, but the ideal composition de-pends on the internal mass transfer limitation and its relationship with the operating regime (i.e., weight hourly space velocity, temperature). A catalyst composition of 80 wt.% CZZ and 20 wt.% FER was suggested; this composition can provide high CO 2 conversion and DME production rates at a wide range of temperatures and flow rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A stochastic flow-capturing model to optimize the location of fast-charging stations with uncertain electric vehicle flows

Here, we develop a model to optimize the location of public fast charging stations for electric vehicles (EVs). A difficulty in planning the placement of charging stations is uncertainty in where EV charging demands appear. For this reason, we use a stochastic flow-capturing location model (SFCLM). A sample-average approximation method and an averaged two-replication procedure are used to solve the problem and estimate the solution quality. We demonstrate the use of the SFCLM using a Central-Ohio based case study. We find that most of the stations built are concentrated around the urban core of the region. As the number of stations built increases, some appear on the outskirts of the region to provide an extended charging network. We find that the sets of optimal charging station locations as a function of the number of stations built are approximately nested. We demonstrate the benefits of the charging-station network in terms of how many EVs are able to complete their daily trips by charging midday—six public charging stations allow at least 60% of EVs that would otherwise not be able to complete their daily tours without the stations to do so. We finally compare the SFCLM to a deterministic model, in which EV flows are set equal to their expected values. We show that if a limited number of charging stations are to be built, the SFCLM outperforms the deterministic model. As the number of stations to be built increases, the SFCLM and deterministic model select very similar station locations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

Model-based optimizations of packaged rooftop air conditioners using low global warming potential refrigerants

Based on laboratory investigations for R-22 and R-410A alternative low GWP refrigerants in two baseline rooftop air conditioners (RTU), the DOE/ORNL Heat Pump Design Model was used to model the two RTUs and the models were calibrated against the experimental data. We compared the compressor efficiencies and heat exchanger performances. An efficiency-based compressor mapping method was developed. Extensive model-based optimizations were conducted to provide a fair comparison between all the low GWP candidates by selecting optimal configurations. The results illustrate that all the R-22 low GWP refrigerants will lead to slightly lower COPs. ARM-20B appears to be the best R-22 replacement at normal conditions. At higher ambient temperatures, ARM-20A exhibits better performance. All R-410A low GWP candidates will result in similar or better efficiencies than R-410A. R-32 has the best COP while requiring the smallest compressor. Finally, R-452B uses the closest compressor displacement volume and achieves the same efficiency as R-410A.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2012

CFD modeling of entrained-flow coal gasifiers with improved physical and chemical sub-models

Optimization of an advanced coal-fired integrated gasification combined cycle system requires an accurate numerical prediction of gasifier performance. While the turbulent multiphase reacting flow inside entrained-flow gasifiers has been modeled through computational fluid dynamic (CFD), the accuracy of sub-models requires further improvement. Built upon a previously developed CFD model for entrained-flow gasification, the advanced physical and chemical sub-models presented here include a moisture vaporization model with consideration of high mass transfer rate, a coal devolatilization model with more species to represent coal volatiles and heating rate effect on volatile yield, and careful selection of global gas phase reaction kinetics. The enhanced CFD model is applied to simulate two typical oxygen-blown entrained-flow configurations including a single-stage down-fired gasifier and a two-stage up-fired gasifier. The CFD results are reasonable in terms of predicted carbon conversion, syngas exit temperature, and syngas exit composition. The predicted profiles of velocity, temperature, and species mole fractions inside the entrained-flow gasifier models show trends similar to those observed in a diffusion-type flame. The predicted distributions of mole fractions of major species inside both gasifiers can be explained by the heterogeneous combustion and gasification reactions and the homogeneous gas phase reactions. It was also found that the syngas compositions at the CFD model exits are not in chemical equilibrium, indicating the kinetics for both heterogeneous and gas phase homogeneous reactions are important. Overall, the results achieved here indicate that the gasifier models reported in this paper are reliable and accurate enough to be incorporated into process/CFD co-simulations of IGCC power plants for systemwide design and optimization.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Designing Monte Carlo Simulation and an Optimal Machine Learning to Optimize and Model Space Missions

This paper investigates applying artificial intelligence (AI) algorithms to attitude control system of satellites to optimally tune the controller using high performance computing. This methodology is applied to the Virtual Telescope for X-ray Observation mission, which is a precise formation of two separate spacecraft observing multiple objects in the space in the X-ray domain. The mission is divided into phases based on the instrumentation and the mission goal. To reach an stable precise formation robust to stochastic slew and slew rate (i.e., Euler angles and angular velocities) in a minimal constrained time T , consumed energy of the attitude control system, denoted as E, and root-mean-square state error of attitude control system, denoted as e, are minimized. Monte-Carlo simulation is used for the sensitivity analysis of optimization and designing a controller. Deep neural networks (DNN), Gaussian processes (GP), and support vector regression (SVR) learn this optimization as a surrogate model, while their hyperparameters are optimized in a novel approach. THETA supercomputer at Argonne Leadership Computing Facility (ALCF) is used for optimizing the hyperparameters of DNN. The surrogate model meets the requirements of the mission, and it shows a better performance over the optimization and Monte-Carlo. The optimal DNN can satisfy the mission requirements e and T while reducing E for 90% compared to the other given methods.

42 ENGINEERING↗
DOE OSTI2019

Optimization of process models for determining volatility distribution and viscosity of organic aerosols from isothermal particle evaporation data

The composition of organic aerosol under different ambient conditions as well as their phase state have been a subject of intense study in recent years. One way to study particle properties is to measure the particle size shrinkage in a diluted environment at isothermal conditions. From these measurements it is possible to separate the fraction of low-volatility compounds from high-volatility compounds. In this work, we analyse and evaluate a method for obtaining particle composition and viscosity from measurements using process models coupled with input optimization algorithms. Two optimization methods, the Monte Carlo genetic algorithm and Bayesian inference, are used together with process models describing the dynamics of particle evaporation. The process model optimization scheme in inferring particle composition in a volatility-basis-set sense and composition-dependent particle viscosity is tested with artificially generated data sets and real experimental data. Optimizing model input so that the output matches these data yields a good match for the estimated quantities. Both optimization methods give equally good results when they are used to estimate particle composition to artificially test data. Finally, the timescale of the experiments and the initial particle size are found to be important in defining the range of values that can be identified for the properties from the optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

PyOED: An Extensible Suite for Data Assimilation and Model-Constrained Optimal Design of Experiments

This article describes PyOED, a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit for model-constrained OED. The package targets scientists and researchers interested in understanding the details of OED formulations and approaches. It is also meant to enable researchers to experiment with standard and innovative OED technologies with a wide range of test problems (e.g., simulation models). OED, inverse problems (e.g., Bayesian inversion), and data assimilation (DA) are closely related research fields, and their formulations overlap significantly. Thus, PyOED is continuously being expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators. These pieces are added such that they can be permuted to enable testing OED methods in various settings of varying complexities. The PyOED core is completely written in Python and utilizes the inherent object-oriented capabilities; however, the current version of PyOED is meant to be extensible rather than scalable. Specifically, PyOED is developed to “enable rapid development and benchmarking of OED methods with minimal coding effort and to maximize code reutilization.” This article provides a brief description of the PyOED layout and philosophy and provides a set of exemplary test cases and tutorials to demonstrate the potential of the package.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Component-wise reduced-order model design optimization such as for lattice design optimization

Systems and methods for optimizing a lattice structure design are disclosed herein. In some embodiments, a method for optimizing a lattice structure design can include (i) modeling the lattice structure with a component-wise reduced-order model (CWROM) and (ii) optimizing the CWROM based on a selected criterion using a topology optimization algorithm for lattice design. The selected criterion can include a boundary condition and a load applied to the lattice structure. By modeling the lattice structure as a CWROM, the optimization process can be very fast while still permitting the accurate computation of physical quantities of the lattice structure.

Choi, Youngsoo↗