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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 1,639 records · Page 91

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Dynamic machine learning-based optimization algorithm to improve boiler efficiency

With decreasing computational costs, improvement in algorithms, and the aggregation of large industrial and commercial datasets, machine learning is becoming a ubiquitous tool for process and business innovations. Machine learning is still lacking applications in the field of dynamic optimization for real-time control. This work presents a novel framework for performing constrained dynamic optimization using a recurrent neural network model combined with a metaheuristic optimizer. The framework is designed to augment an existing control system and is purely data-driven, like most industrial Model Predictive Control applications. Several recurrent neural network models are compared as well as several metaheuristic optimizers. Hyperparameters and optimizer parameters are tuned with parameter sweeps, and the resulting values are reported. Further, the best parameters for each optimizer and model combination are demonstrated in closed-loop control of a dynamic simulation, and several recommendations are made for generalizing this framework to other systems. Up to 0.953% improvement is realized over the non-optimized case for a simulated coal-fired boiler. While this is not a large improvement in percentage, the total economic impact is $991,000 per year, and this study builds a foundation for future machine learning with dynamic optimization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2012

Model-Based Control of an Aircraft Engine using an Optimal Tuner Approach

This paper covers the development of a model-based engine control (MBEC) method- ology applied to an aircraft turbofan engine. Here, a linear model extracted from the Commercial Modular Aero-Propulsion System Simulation 40,000 (CMAPSS40k) at a cruise operating point serves as the engine and the on-board model. The on-board model is up- dated using an optimal tuner Kalman Filter (OTKF) estimation routine, which enables the on-board model to self-tune to account for engine performance variations. The focus here is on developing a methodology for MBEC with direct control of estimated parameters of interest such as thrust and stall margins. MBEC provides the ability for a tighter control bound of thrust over the entire life cycle of the engine that is not achievable using traditional control feedback, which uses engine pressure ratio or fan speed. CMAPSS40k is capable of modeling realistic engine performance, allowing for a verification of the MBEC tighter thrust control. In addition, investigations of using the MBEC to provide a surge limit for the controller limit logic are presented that could provide benefits over a simple acceleration schedule that is currently used in engine control architectures.

Connolly, Joseph W.↗

DOE OSTI2021

Interpretable Deep Learning for the Earth System with Fractal Nets

Focal Area 3: Explainable AI Our confidence in the projections made by Earth System Models (ESMs) depends on understanding them to be, in some important respects, faithful representations of the Earth system. Here we present an “explainable Artificial Intelligence (AI)” method that allows us to uncover the dynamical structure of the observed and modeled Earth system, discover hidden links across wide spatiotemporal scales, target model development efforts at poorly-represented dynamics, and optimize observed or modeled data collection to maximize predictive information. Science Challenge: Dynamical system science for the Earth system poses unique challenges given the large degree of internal climate variability. Thus, tools that help us understand how ESMs succeed and fail at representing these dynamics are crucial, particularly in relation to the observed system. Furthermore, the computational and memory constraints on ESM data output motivate in situ analysis of ESM dynamics, including automatic detection of dynamical shifts. Also, of key importance are procedures that leverage ESMs to optimize observational campaigns for improving process representation, reducing structural uncertainty and improving model skill.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method

Background: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach that partially automates lead optimization workflow in silico, providing suggestions for modification hot spots. Results: The initial data collection is achieved with physics-based molecular dynamics simulation. Contact matrices are calculated as the preliminary features extracted from the simulations. To take advantage of the temporal information from the simulations, we enhanced contact matrices data with temporal dynamism representation, which are then modeled with unsupervised convolutional variational autoencoder (CVAE). Finally, conventional and CVAE-based clustering methods are compared with metrics to rank the submolecular structures and propose potential candidates for lead optimization. Conclusion: With no need for extensive structure-activity data, our method provides new hints for drug modification hotspots which can be used to improve drug potency and reduce the lead optimization time. It can potentially become a valuable tool for medicinal chemists.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1991

A parametric sensitivity and optimization study for the active flexible wing wind-tunnel model flutter characteristics

In this paper an effort is made to improve the analytical open-loop flutter predictions for the Active Flexible Wing wind-tunnel model using a sensitivity based optimization approach. The sensitivity derivatives of the flutter frequency and dynamic pressure of the model with respect to the lag terms appearing in the Roger's unsteady aerodynamics approximations are evaluated both analytical and by finite differences. Then, the Levenberg-Marquardt method is used to find the optimum values for these lag-terms. The results obtained here agree much better with the experimental (wind tunnel) results than those found in the previous studies.

Rais-Rohani, Masoud↗

DOE OSTI2022

Uncertainty-aware mixed-variable machine learning for materials design

Abstract Data-driven design shows the promise of accelerating materials discovery but is challenging due to the prohibitive cost of searching the vast design space of chemistry, structure, and synthesis methods. Bayesian optimization (BO) employs uncertainty-aware machine learning models to select promising designs to evaluate, hence reducing the cost. However, BO with mixed numerical and categorical variables, which is of particular interest in materials design, has not been well studied. In this work, we survey frequentist and Bayesian approaches to uncertainty quantification of machine learning with mixed variables. We then conduct a systematic comparative study of their performances in BO using a popular representative model from each group, the random forest-based Lolo model (frequentist) and the latent variable Gaussian process model (Bayesian). We examine the efficacy of the two models in the optimization of mathematical functions, as well as properties of structural and functional materials, where we observe performance differences as related to problem dimensionality and complexity. By investigating the machine learning models’ predictive and uncertainty estimation capabilities, we provide interpretations of the observed performance differences. Our results provide practical guidance on choosing between frequentist and Bayesian uncertainty-aware machine learning models for mixed-variable BO in materials design.

36 MATERIALS SCIENCE↗

NASA NTRS2000

Timing analysis by model checking

The safety of modern avionics relies on high integrity software that can be verified to meet hard real-time requirements. The limits of verification technology therefore determine acceptable engineering practice. To simplify verification problems, safety-critical systems are commonly implemented under the severe constraints of a cyclic executive, which make design an expensive trial-and-error process highly intolerant of change. Important advances in analysis techniques, such as rate monotonic analysis (RMA), have provided a theoretical and practical basis for easing these onerous restrictions. But RMA and its kindred have two limitations: they apply only to verifying the requirement of schedulability (that tasks meet their deadlines) and they cannot be applied to many common programming paradigms. We address both these limitations by applying model checking, a technique with successful industrial applications in hardware design. Model checking algorithms analyze finite state machines, either by explicit state enumeration or by symbolic manipulation. Since quantitative timing properties involve a potentially unbounded state variable (a clock), our first problem is to construct a finite approximation that is conservative for the properties being analyzed-if the approximation satisfies the properties of interest, so does the infinite model. To reduce the potential for state space explosion we must further optimize this finite model. Experiments with some simple optimizations have yielded a hundred-fold efficiency improvement over published techniques.

Naydich, Dimitri↗

DOE OSTI2023

Domain Aware Deep-learning Algorithms Integrated with Scientific-computing Technologies (DADAIST)

This technical report summarized the contribution of the DADAIST project funded by the Data Model Convergence Initiative via the Laboratory Directed Research and Development (LDRD) investments at Pacific Northwest National Laboratory (PNNL). Specifically, we report the development of the NeuroMANCER (Neural Modules with Adaptive Nonlinear Constraints and Efficient Regularizations), a new open-source Scientific Machine Learning library for formulating and solving parametric constrained optimization problems, physics-informed system identification, and parametric optimal control problems. NeuroMANCER is using differentiable programming to combine modern data-driven models and optimization modeling language into a coherent algorithmic and software framework. NeuroMANCER is a Pytorch-based framework and adopts much of its philosophy focused on research and development, rapid prototyping, and streamlined deployment. Strong emphasis is given to extensibility, interoperability with the PyTorch ecosystem, and quick adaptability to custom domain problems. Neuromancer repository contains a comprehensive library of differentiable modules, including custom activation functions, matrix factorizations, deep learning architectures, neural differential equations, differential equation solvers, implicit layers such as iterative solvers, high-level API for symbolic expressions, API for modeling and control of dynamical systems, and extensive set of tutorial code examples in the form of python scripts and jupyter notebooks.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

LQG optimal compensator transfer function for the NASA LaRC CSI Evolutionary Model

Following the general form for LQG optimal compensators for flexible structures with collocated rate sensors we develop an explicit compensator transfer function for the NASA LaRC CSI Evolutionary model in the form: psi(i omega) = g i omega B(sub u)(sup *)(-M(sub b)omega(exp 2) + T(i omega) + i gamma omega B(sub u)Bu(sub u)(sup *))(exp -1)B(sub u) where T(i omega) is a 48 x 48 positive definite matrix whose derivation is the main result of this report. The undamped mode frequencies can be expressed in terms of T(i omega) as the zeros of Det (-omega(exp 2)M(sub b) + T(i omega)) while 'clamped-clamped' modes of the structure (with all nodes clamped) are the poles.

Balakrishnan, A. V.↗

DOE OSTI2021

Charging-management And Infrastructure-planning (cmip) Model

CMIP model explores various charging infrastructure network designs to serve a free-floating car-sharing fleet and determine the charging downtime experienced by the fleet for each design. Development of the CMIP model had two major steps: (1) describing modeling assumptions and (2) developing an integer program (IP) that jointly optimizes decisions about locations to install DC fast chargers and EV-to-charger assignments. The CMIP model integrates an EV charging model, EV energy consumption model, and heterogeneous, real-world vehicle use data with an integer programming optimization model to identify optimal location of new charging stations and calculate vehicle downtime for charging. The CMIP model can be applied to understand: (a) the reduction of EV fleet downtime if an additional fast-charging station is added to the current infrastructure and (b) to what extent total vehicle downtime would be sensitive to additional charging infrastructure.

Roni, MohammadS↗

DOE OSTI2024

Optimal Membrane Cascade Design for Critical Mineral Recovery Through Logic-based Superstructure Optimization

Critical minerals and rare earth elements play an important role in our climate change initiatives, particularly in applications related with energy storage. Here, we use discrete optimization approaches to design a process for the recovery of Lithium and Cobalt from battery recycling, through membrane separation. Our contribution involves proposing a Generalized Disjunctive Programming (GDP) model for the optimal design of a multistage diafiltration cascade for Li-Co separation. By solving the resulting nonconvex mixed-integer nonlinear program model to global optimality, we investigated scalability and solution quality variations with changes in the number of stages and elements per stage. Results demonstrate the computational tractability of the nonlinear GDP formulation for design of membrane separation processes while opening the door for decom-position strategies for multicomponent separation cascades. Future work aims to extend the GDP formulation to account for stage installation and explore various decomposition techniques to enhance solution efficiency.

Ovalle, Daniel↗

NASA NTRS1982

Pilot model hypothesis testing

The aircraft control time history predicted by the optimal control pilot model and actual pilot tracking data obtained from NASA Langley's differential maneuvering simulator (DMS) are analyzed. The analysis is performed using a hypothesis testing scheme modified to allow for changes in the true hypothesis. A finite number of pilot models, each with different hypothesized internal model representations of the aircraft dynamics, are constructed. The hypothesis testing scheme determines the relative probability that each pilot model best matches the DMS data. By observing the changes in probabilities, it is possible to determine when the pilot changes control strategy and which hypothesized pilot model best represent's the pilot's control behavior.

Broussard, J. R.↗

NASA NTRS1974

Optimizing acoustical treatment

A mathematical linear programming model is presented for optimizing acoustical treatment and interior decoration of concert and other public halls. This method provides the designer with a range of acoustically correct solutions at increased economical efficiency. The mathematical model uses geometrical data about the room, recommended reverberation time values, the architect's choice of given sound absorbing structures and finishing materials. The model permits inclusion of aesthetical considerations about conditioning, proportioning, or, on the contrary, reciprocal exclusion of any classes of material and/or sound absorbing structure.

Beuran, N.↗

NASA NTRS1990

A Unified Statistical Rain-Attenuation Model for Communication Link Fade Predictions and Optimal Stochastic Fade Control Design Using a Location-Dependent Rain-Statistic Database

A static and dynamic rain-attenuation model is presented which describes the statistics of attenuation on an arbitrarily specified satellite link for any location for which there are long-term rainfall statistics. The model may be used in the design of the optimal stochastic control algorithms to mitigate the effects of attenuation and maintain link reliability. A rain-statistics data base is compiled, which makes it possible to apply the model to any location in the continental U.S. with a resolution of 0-5 degrees in latitude and longitude. The model predictions are compared with experimental observations, showing good agreement.

Manning, Robert M.↗

NASA NTRSDate not supplied

Multi-Objective Optimal Control of High Aspect Ratio Wing Wind Tunnel Model

This paper presents the design of a multi-objective optimal controller for the 13.5 aspect ratio Common Research Model (CRM) wind tunnel model. A Pareto front analysis is performed to provide the optimal tradeoff between the competing objectives - gust load alleviation, maneuver load alleviation, and drag minimization - so that the weighting matrices for the control law are selected optimally. Also presented are two formulations of the controller: a state feedback with Kalman filter design, and an output feedback form where sensors are used directly for feedback control. The controller demonstrates a reduced peak-to-peak strain of 45.78% while also reducing drag and mean bending moment. An output feedback formulation for gust load alleviation is formulated and produces a 53% reduction in the strain response due to a gust input.

Gust Load Alleviation↗

NASA NTRS2000

Flexible Wing Model for Structural Sizing and Multidisciplinary Design Optimization of a Strut-Braced Wing

This paper describes a structural and aeroelastic model for wing sizing and weight calculation of a strut-braced wing. The wing weight is calculated using a newly developed structural weight analysis module considering the special nature of strut-braced wings. A specially developed aeroelastic model enables one to consider wing flexibility and spanload redistribution during in-flight maneuvers. The structural model uses a hexagonal wing-box featuring skin panels, stringers, and spar caps, whereas the aerodynamics part employs a linearized transonic vortex lattice method. Thus, the wing weight may be calculated from the rigid or flexible wing spanload. The calculations reveal the significant influence of the strut on the bending material weight of the wing. The use of a strut enables one to design a wing with thin airfoils without weight penalty. The strut also influences wing spanload and deformations. Weight savings are not only possible by calculation and iterative resizing of the wing structure according to the actual design loads. Moreover, as an advantage over the cantilever wing, employment of the strut twist moment for further load alleviation leads to increased savings in structural weight.

Gern, Frank H.↗

DOE OSTI2023

Incorporation of market signals for the optimal design of post combustion carbon capture systems

Recent studies have shown that fossil generators equipped with post-combustion carbon capture (PCC) systems are needed to reduce the cost of deep decarbonization. Such generators need to be flexible and responsive to grid conditions, particularly in a high variable renewable energy (VRE) environment. In this work, we evaluate the net present value (NPV) of retrofitting an existing natural gas combined cycle (NGCC) unit with a flexible PCC system while incorporating market signals from a high VRE grid. We use our industrial partner’s NGCC configuration as representative of existing NGCC units and Svante’s rapid-temperature swing adsorption (TSA) for PCC. Because of its ability to rapidly startup/shutdown and ramp-up/ramp-down, the chosen capture technology is very attractive for load-following operations. For a given set of market signals, we formulate a two-stage stochastic multi-period optimization problem, under the price-taker assumption, to simultaneously optimize the design of the capture system and operation of the entire plant. Rigorous models for the NGCC unit, PCC system, and compression system are developed using commercial process simulators and validated with either plant or vendor data. For computational tractability, we develop surrogate/reduced-order models for use in the optimization problem. The surrogate model for the NGCC plant is constructed by linearizing the rigorous dynamic model at 75% load, while data-driven nonlinear surrogate models for the capture and compression systems are constructed using simulation data from the rigorous models. The optimization problem, formulated as a mixed integer bilinear program, is implemented in the IDAES® integrated platform and solved to global optimality using Gurobi 9.5. Using this formulation, we determine the profitability of retrofitting an existing NGCC unit with the chosen capture system for multiple regions in the U.S. under two scenarios with different carbon prices. Importantly, the results show that the optimal decision strongly depends on the region and on the carbon price, thereby demonstrating the importance of the inclusion of market signals in the design process.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Prediction of Distributed River Sediment Respiration Rates Using Community-Generated Data and Machine Learning

River sediment microbial respiration is a key indicator of ecosystem functioning and the biogeochemical fluxes across this critical zone link surface and subsurface waters. As such, there is tremendous interest in measuring and mapping these respiration rates. Respiration observations are expensive and labor intensive; there is limited data available to the community. An open science, collaborative initiative is collecting samples for respiration rate analysis and multi-scale metadata; this evolving data set is being used for making machine learning (ML) predictions at unsampled sites to help inform continued community engagement. However, it is a challenge to find an optimum configuration for ML models to work with this feature-rich (i.e., 100+ possible input variables) data set. Here, we present results from a two-tiered approach to managing the analysis of this complex data set: (a) a stacked ensemble of models that automatically optimizes hyperparameters and manages the training of many models and (b) feature permutation importance to detect the most important features in the models. The major elements of this workflow are modular, portable, open, and cloud-based thus making this implementation a potential template for other applications. The models developed here predict that sediment organic matter chemistry is one of the most important features for predicting sediment respiration rate. Other larger-scale, important features fall into the categories of climatic, ecological, geological, and fluvial settings. Leveraging these larger-scale features to generate data-driven estimates of river sediment respiration rates reveals spatially consistent but heterogeneous patterns across the river network of the Columbia River Basin.

54 ENVIRONMENTAL SCIENCES↗