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DOE OSTI2021

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Atomic-Layer-Deposited Aluminum Oxide Thin Films Probed with X-ray Scattering and Compared to Molecular Dynamics and Density Functional Theory Models

A better understanding of amorphous aluminum oxide’s structure and electronic properties is obtained through combined experimental and computational approaches. Grazing incidence X-ray scattering measurements were carried out on aluminum oxide thin films grown using thermal atomic layer deposition. The corresponding pair distribution functions (PDFs) showed structures similar to previously reported PDFs of solid-state amorphous alumina and molten alumina. Structural models based on crystalline alumina polymorphs (PDFgui) and amorphous alumina (molecular dynamics, MD) were examined for structural comparisons to the experimental PDF data. Smaller MD models were optimized and verified against larger models to allow for quantum chemical electronic structure calculations. The electronic structure of the amorphous alumina models yields additional insight into the band structure and electronic defects present in amorphous alumina that are not present in crystalline samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

FAST: A Fast Full System Cycle Accurate Computer Simulator (Early Career Principal Investigator Award Final Report)

This project is researching FAST, a methodology to build very fast, cycle-accurate full system computer simulators and building the first set of such simulators and the first set of tools to help construct those simulators. The methodology relies on a functional model that is a fast, full-system but not cycle-accurate simulator coupled with a timing model that is models the micro-architectural structure and arbitration of a computer system, but not its functionality. The way FAST simulators differ from other simulators partitioned in the same way is that the interface between the functional and timing model is optimized to minimize the need for round-trip communication. The optimized communication enables FAST timing models to be implemented in an FPGA and the functional model in software while still achieving extremely high performance. Our general strategy is to design a methodology and then prototype an example using that methodology to ensure the methodology is sound before committing to it. This strategy ensures that the selected methodology has been tested and provides an early example of the output of that methodology.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Data-driven reinforcement learning–based real-time energy management system for plug-in hybrid electric vehicles

Plug-in hybrid electric vehicles (PHEVs) show great promise in reducing transportation-related fossil fuel consumption and greenhouse gas emissions. Designing an efficient energy management system (EMS) for PHEVs to achieve better fuel economy has been an active research topic for decades. Most of the advanced systems rely either on a priori knowledge of future driving conditions to achieve the optimal but not real-time solution (e.g., using a dynamic programming strategy) or on only current driving situations to achieve a real-time but nonoptimal solution (e.g., rule-based strategy). This paper proposes a reinforcement learning–based real-time EMS for PHEVs to address the trade-off between real-time performance and optimal energy savings. The proposed model can optimize the power-split control in real time while learning the optimal decisions from historical driving cycles. Here, a case study on a real-world commute trip shows that about a 12% fuel saving can be achieved without considering charging opportunities; further, an 8% fuel saving can be achieved when charging opportunities are considered, compared with the standard binary mode control strategy.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2018

Impacts of climate change and climate extremes on major crops productivity in China at a global warming of 1.5 and 2.0 °C

A new temperature goal of “holding the increase in global average temperature well below 2°C above pre-industrial levels and pursuing efforts to limit the temperature increase to 1.5°C above pre-industrial levels” has been established in the Paris Agreement, which calls for an understanding of climate risk under 1.5 and 2.0°C warming scenarios. Here, we evaluated the effects of climate change on growth and productivity of three major crops (i.e. maize, wheat, rice) in China during 2106–2115 in warming scenarios of 1.5 and 2.0°C using a method of ensemble simulation with well-validated Model to capture the Crop–Weather relationship over a Large Area (MCWLA) family crop models, their 10 sets of optimal crop model parameters and 70 climate projections from four global climate models.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1989

Locating damaged members in a truss structure using modal test data - A demonstration experiment

An experiment is designed to demonstrate and verify the performance of the on-orbit assessment approach for large flexible space truss structures. The on-orbit assessment approach can be accomplished, in principle, with dynamic response information, structural identification methods, and model correlation techniques which produce an adjusted mathematical model. An optimal update of the structure model is formed using the response data, then examined to locate damaged members. The experiment uses a laboratory scale model truss structure which exhibits characteristics expected for large space truss structures. Vibration experiments are performed to generate response data for the damaged truss. The damage location approach is described, as well as analytical work performed in support of the vibration tests, the measured response of the test article, and some preliminary results.

Smith, Suzanne Weaver↗

NASA NTRS2003

Using Plate Finite Elements for Modeling Fillets in Design, Optimization, and Dynamic Analysis

A methodology has been developed that allows the use of plate elements instead of numerically inefficient solid elements for modeling structures with 90 degree fillets. The technique uses plate bridges with pseudo Young's modulus (Eb) and thickness (tb) values placed between the tangent points of the fillets. These parameters are obtained by solving two nonlinear simultaneous equations in terms of the independent variables rlt and twallt. These equations are generated by equating the rotation at the tangent point of a bridge system with that of a fillet, where both rotations are derived using beam theory. Accurate surface fits of the solutions are also presented to provide the user with closed-form equations for the parameters. The methodology was verified on the subcomponent level and with a representative filleted structure, where the technique yielded a plate model exhibiting a level of accuracy better than or equal to a high-fidelity solid model and with a 90-percent reduction in the number of DOFs. The application of this method for parametric design studies, optimization, and dynamic analysis should prove extremely beneficial for the finite element practitioner. Although the method does not attempt to produce accurate stresses in the filleted region, it can also be used to obtain stresses elsewhere in the structure for preliminary analysis. A future avenue of study is to extend the theory developed here to other fillet geometries, including fillet angles other than 90 and multifaceted intersections.

Brown, A. M.↗

DOE OSTI2020

Models and Strategies for Optimal Demand Side Management in the Chemical Industries

Deregulation and the increase of renewable electricity generation from wind and solar photovoltaics have transformed the U.S. electricity market. Economic and environmental benefits notwithstanding, the presence of renewables has increased variability and uncertainty on the supply side of the grid. Managing demand, rather than generation – a strategy referred to as “demand response (DR)” – is an attractive approach for mitigating this imbalance. DR efforts aim to reduce electricity usage during peak demand times, lessening stress on the grid. Industrial users are particularly attractive entities for DR participation since they present large, localized loads that can provide significant relief on grid demand and –unlike other large loads, such as buildings – are minimally dependent on human needs and preferences. In this project, we accomplished three main objectives. (1) We developed data-driven low-order DR scheduling-relevant dynamic models of chemical processes. Concurrently, we studied the formulation and solution of the associated optimal DR production scheduling problems. (a) A prototype air separation unit (ASU) model was used to generate simulated operating data for initial modeling efforts, which enabled the later use of industrial data for data-driven modeling. (b) We utilized Hammerstein-Wiener (HW) and Finite Step Response (FSR) models to represent nonlinear plant dynamics. (c) The HW models were linearized using exact linearization so they could potentially be embedded in power system models, which are formulated as mixed integer linear programs (MILPs). (d) We solved DR optimization problems under uncertainty and found that even naïve predictions of electricity price and product demand led to significant cost savings benefits. (2) Our DR scheduling optimization problem formulations are amenable to real-time solution. (a) We utilized Lagrangian Relaxation (LR) to efficiently solve the optimization problem by decoupling subproblems linked by complicating constraints. (b) We have achieved computation times for the 3-day DR scheduling problem of an ASU as low as 1.88 minutes. (3) Our representations of the DR behavior of chemical process as grid-level batteries were embedded in power system models. (a) For a small-scale grid, we found that incorporating the dynamics of the chemical plant in the optimal power flow calculations resulted in better resource management leading to up to 15% and 46% cost reduction for the grid and chemical plant operations, respectively, during periods of power line congestion. We have published several works dedicated to modeling and solving DR optimization problems from the user side. These were published in top peer-reviewed journals and are summarized in this report. The most recent work (and papers in preparation) considers DR scheduling from the grid side. Future efforts will consider networked plants (e.g., air separation units operating on a common pipeline) for DR participation, which is expected to amplify the capabilities of industrial DR participants to perform load-shifting. Our consideration of uncertainty in DR has inspired future directions in this area as well: we plan to develop multistage methods to fully account for the effects of uncertainty in DR scheduling.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2014

Evaluation of Missed Energy Saving Opportunity Based on Illinois Home Performance Program Field Data: Homeowner Selected Upgrades Versus Cost-Optimized Solutions

Expanding on previous research by PARR, this study compares measure packages installed during 800 Illinois Home Performance with ENERGY STAR® (IHP) residential retrofits to those recommended as cost-optimal by Building Energy Optimization (BEopt) modeling software. In previous research, cost-optimal measure packages were identified for 15 Chicagoland single family housing archetypes. In the present study, 800 IHP homes are first matched to one of these 15 housing groups, and then the average measures being installed in each housing group are modeled using BEopt to estimate energy savings. For most housing groups, the differences between recommended and installed measure packages is substantial. By comparing actual IHP retrofit measures to BEopt-recommended cost-optimal measures, missed savings opportunities are identified in some housing groups; also, valuable information is obtained regarding housing groups where IHP achieves greater savings than BEopt-modeled, cost-optimal recommendations. Additionally, a measure-level sensitivity analysis conducted for one housing group reveals which measures may be contributing the most to gas and electric savings. Overall, the study finds not only that for some housing groups, the average IHP retrofit results in more energy savings than would result from cost-optimal, BEopt recommended measure packages, but also that linking home categorization to standardized retrofit measure packages provides an opportunity to streamline the process for single family home energy retrofits and maximize both energy savings and cost effectiveness.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Development and assessment of prognosis digital twin in a NAMAC system

The nearly autonomous management and control (NAMAC) system is a comprehensive control system to assist plant operations by furnishing control recommendations to operators. Prognosis digital twin (DT-P) is a critical component in NAMAC for predicting action effects and supporting NAMAC decision-making during normal and accident scenarios. To quantifying and reducing uncertainty of machine-learning-based DT-Ps in multi-step predictions, this work investigates and derives insights from the application of three techniques for optimizing the performance of DT-P by long short-term memory recurrent neural networks, including manual search, sequential model-based optimization, and physics-guided machine learning. Finally, sequential model-based optimization and physics-guide machine learning result in smallest errors when the predicting transients are similar to the training data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2014

Evaluation of Missed Energy Saving Opportunity Based on Illinois Home Performance Program Field Data: Homeowner Selected Upgrades Versus Cost-Optimized Solutions

Expanding on previous research by PARR, this study compares measure packages installed during 800 Illinois Home Performance with ENERGY STAR® (IHP) residential retrofits to those recommended as cost-optimal by Building Energy Optimization (BEopt™) modeling software. In previous research, cost-optimal measure packages were identified for fifteen Chicagoland single family housing archetypes, called housing groups. In the present study, 800 IHP homes are first matched to one of these fifteen housing groups, and then the average measures being installed in each housing group are modeled using BEopt to estimate energy savings. For most housing groups, the differences between recommended and installed measure packages is substantial. By comparing actual IHP retrofit measures to BEopt-recommended cost-optimal measures, missed savings opportunities are identified in some housing groups; also, valuable information is obtained regarding housing groups where IHP achieves greater savings than BEopt-modeled, cost-optimal recommendations. Additionally, a measure-level sensitivity analysis conducted for one housing group reveals which measures may be contributing the most to gas and electric savings. Overall, the study finds not only that for some housing groups, the average IHP retrofit results in more energy savings than would result from cost-optimal, BEopt recommended measure packages, but also that linking home categorization to standardized retrofit measure packages provides an opportunity to streamline the process for single family home energy retrofits and maximize both energy savings and cost-effectiveness.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

Evaluation of Missed Energy Saving Opportunity Based on Illinois Home Performance Program Field Data: Homeowner Selected Upgrades vs. Cost-Optimized Solutions; Chicago, Illinois (Fact Sheet)

Expanding on previous research by PARR, this study compares measure packages installed during 800 Illinois Home Performance with ENERGY STAR (IHP) residential retrofits to those recommended as cost-optimal by Building Energy Optimization (BEopt) modeling software. In previous research, cost-optimal measure packages were identified for fifteen Chicagoland single family housing archetypes, called housing groups. In the present study, 800 IHP homes are first matched to one of these fifteen housing groups, and then the average measures being installed in each housing group are modeled using BEopt to estimate energy savings. For most housing groups, the differences between recommended and installed measure packages is substantial. By comparing actual IHP retrofit measures to BEopt-recommended cost-optimal measures, missed savings opportunities are identified in some housing groups; also, valuable information is obtained regarding housing groups where IHP achieves greater savings than BEopt-modeled, cost-optimal recommendations. Additionally, a measure-level sensitivity analysis conducted for one housing group reveals which measures may be contributing the most to gas and electric savings. Overall, the study finds not only that for some housing groups, the average IHP retrofit results in more energy savings than would result from cost-optimal, BEopt-recommended measure packages, but also that linking home categorization to standardized retrofit measure packages provides an opportunity to streamline the process for single family home energy retrofits and maximize both energy savings and cost-effectiveness.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

Existing Whole-House Case Study: Evaluation of Missed Energy Saving Opportunity Based on Illinois Home Performance Program Field Data: Homeowner Selected Upgrades vs. Cost-Optimized Solutions, Chicago, Illinois

Air Sealing↗

DOE OSTI2024

Transformer Neural Networks with Spatiotemporal Attention for Predictive Control and Optimization of Industrial Processes

In the context of real-time optimization and model predictive control of industrial systems, machine learning, and neural networks represent cutting-edge tools that hold promise for enhancing dynamic modeling. This work presents a novel transformer neural network architecture for real-time optimization and model predictive control. This network design includes a modified attention mechanism inspired by positional embedding attention from vision transformers and task-specific modifications to the input-output structure of the transformer’s decoder stack. Experiments were conducted using data from a 450 MW coal-fired power plant to evaluate this approach's effectiveness. The transformer neural network was compared with conventional recurrent models, including GRU and LSTM. The transformer exhibited a 6% increase in the R-squared (R2) value of predictions and an 83% reduction in mean squared error (MSE). Computation time was also reduced by 84% compared to conventional recurrent models.

Gallup, Ethan R.↗

DOE OSTI2024

Steam Generator Model Design Parameter Sensitivity Study Using Advanced Optimization Tools

This study focuses on design parameter sensitivity studies pertaining to a steam generator (SG) model, using both Python and machine-learning tools. The SG model is a mathematical representation (including fluid flow and heat transfer equations/models/correlations) of a steam-generating unit in a pressurized water reactor (PWR)-type small modular reactor (SMR) system. Design studies involve changing the model’s input design parameters (e.g., temperature, pressure, mass flow rate) to observe the resulting effects on the output of the system (e.g., heat transfer coefficient [HTC], Nusselt number, heat transfer performance). Sensitivity studies analyze the degree to which system output and/or desired parameters (e.g., HTC or heat transfer performance) are sensitive to changes in input parameters. By using machine-learning tools such as the Risk Analysis Virtual Environment (RAVEN) developed at Idaho National Laboratory (INL), detailed design parametric sensitivity studies and model optimization were performed. Six input parameters—namely, the pressure, temperature, and mass flow rate for the inlet of the primary-side (hot fluid) and secondary-side (cold fluid) of the SG—were randomly perturbed via RAVEN’s Monte Carlo Sampler module, using uniform distributions (±1% relative changes). The analysis results give valuable insights into SG system performance and optimization, and provide justification for researching optimized sensor placement to effectively monitor and obtain experimental data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Steam Generator Model Design Parameter Sensitivity Study Using Advanced Optimization Tools

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Optimizing Biorefinery Design and Operations via Linear Programming Models

The ability to assess and optimize economics of biomass resource utilization for the production of fuels, chemicals and power is essential for the ultimate success of a bioenergy industry. The team of authors, consisting of members from the National Renewable Energy Laboratory (NREL) and the Idaho National Laboratory (INL), has developed simple biorefinery linear programming (LP) models to enable the optimization of theoretical or existing biorefineries. The goal of this analysis is to demonstrate how such models can benefit the developing biorefining industry. It focuses on a theoretical multi-pathway, thermochemical biorefinery configuration and demonstrates how the biorefinery can use LP models for operations planning and optimization in comparable ways to the petroleum refining industry. Using LP modeling tools developed under U.S. Department of Energy's Bioenergy Technologies Office (DOE-BETO) funded efforts, the authors investigate optimization challenges for the theoretical biorefineries such as (1) optimal feedstock slate based on available biomass and prices, (2) breakeven price analysis for available feedstocks, (3) impact analysis for changes in feedstock costs and product prices, (4) optimal biorefinery operations during unit shutdowns / turnarounds, and (5) incentives for increased processing capacity. These biorefinery examples are comparable to crude oil purchasing and operational optimization studies that petroleum refiners perform routinely using LPs and other optimization models. It is important to note that the analyses presented in this article are strictly theoretical and they are not based on current energy market prices. The pricing structure assigned for this demonstrative analysis is consistent with $4 per gallon gasoline, which clearly assumes an economic environment that would favor the construction and operation of biorefineries. The analysis approach and examples provide valuable insights into the usefulness of analysis tools for maximizing the potential benefits of biomass utilization for production of fuels, chemicals and power.

09 BIOMASS FUELS↗

DOE OSTI2017

Vector-model-supported approach in prostate plan optimization

Lengthy time consumed in traditional manual plan optimization can limit the use of step-and-shoot intensity-modulated radiotherapy/volumetric-modulated radiotherapy (S&S IMRT/VMAT). A vector model base, retrieving similar radiotherapy cases, was developed with respect to the structural and physiologic features extracted from the Digital Imaging and Communications in Medicine (DICOM) files. Planning parameters were retrieved from the selected similar reference case and applied to the test case to bypass the gradual adjustment of planning parameters. Therefore, the planning time spent on the traditional trial-and-error manual optimization approach in the beginning of optimization could be reduced. Each S&S IMRT/VMAT prostate reference database comprised 100 previously treated cases. Prostate cases were replanned with both traditional optimization and vector-model-supported optimization based on the oncologists' clinical dose prescriptions. A total of 360 plans, which consisted of 30 cases of S&S IMRT, 30 cases of 1-arc VMAT, and 30 cases of 2-arc VMAT plans including first optimization and final optimization with/without vector-model-supported optimization, were compared using the 2-sided t-test and paired Wilcoxon signed rank test, with a significance level of 0.05 and a false discovery rate of less than 0.05. For S&S IMRT, 1-arc VMAT, and 2-arc VMAT prostate plans, there was a significant reduction in the planning time and iteration with vector-model-supported optimization by almost 50%. When the first optimization plans were compared, 2-arc VMAT prostate plans had better plan quality than 1-arc VMAT plans. The volume receiving 35 Gy in the femoral head for 2-arc VMAT plans was reduced with the vector-model-supported optimization compared with the traditional manual optimization approach. Otherwise, the quality of plans from both approaches was comparable. Vector-model-supported optimization was shown to offer much shortened planning time and iteration number without compromising the plan quality.

61 RADIATION PROTECTION AND DOSIMETRY↗