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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Empirical Comparison of Machine Learning Approaches for Black-Box Modeling of Power Conversion System Dynamics

Inverter-based resources are key components in modern power systems, but accurately modeling their complex behavior can be challenging. Standard, generic converter models often oversimplify inverter dynamics, leading to significant errors in predicting performance. In this work, we compare several data-driven machine learning (ML) approaches for inverter modeling, performing experiments on power conversion systems, systematically varying input conditions, and recording the resulting voltages and currents. The ML models were then trained on this measured data to capture the inverter's dynamic response and to predict the inverter's output current. A performance comparison between the four ML models under study is conducted, laying the foundation for future work on hardware implementation for real-time inference.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Reduced-Order Modeling Method for Phase-Change Thermal Energy Storage Heat Exchangers

Thermal energy storage can facilitate the effective utilization of renewable energy. To speed up the design process of thermal energy storage devices, it is critical to develop fast and accurate modeling methods for phase change material embedded heat exchangers (PCM HXs). This study developed and compared two approximation-assisted reduced-order PCM HX models for the simulation of thermal storage components and systems, which were verified against a validated finite-volume model. They are a pure black-box model, and a grey-box model based on the Number of Transfer Units (or effectiveness-NTU) approach. We used the reduced-order models to predict the performance of standalone PCM HX for 1000 cases with different fluid inlet conditions and HX designs. We also integrated the models with a vapor compression system to predict the compressor energy consumption and total charging time under various conditions. The results show that overall, the black-box model gave more accurate results than the grey-box model. On average, the mean absolute deviation in the PCM HX fluid outlet temperature was 0.05 K and 0.1 K for the black-box model and grey-box model, respectively. The grey-box model gave larger temperature deviation toward the end of the phase change process, due to the simplified two-node PCM representation. On the system level, the mean absolute deviation in compressor energy consumption was 0.2% and 0.3% for the black-box model and grey-box model, respectively. Their mean absolute deviation in total charging time was 1.1% and 2.6%, respectively. In terms of computation efficiency, the system simulation speedup ratio gained by using the reduced-order models was 11 to 57. System simulation time was decreased from an average of 1465 s to an average of 59 s. This shows that the proposed reduced-order modeling methods can be used to predict system performance of PCM HXs with less than 3% accuracy penalty, and 25 times less computational time than finite-volume models, enabling faster design and evaluation of PCM thermal storage devices.

25 ENERGY STORAGE↗
DOE OSTI2023

Development, calibration, and validation of a novel gray-box energy model for residential split air conditioners

Energy models for vapor compression refrigeration in residential air conditioners have been developed through white-box, gray-box, and black-box methods in decades. However, existing white-box and gray-box models require complicated equations with detailed geometries while black-box models require substantial experimental data. Further, this paper aims to develop and validate a simple gray-box steady-state energy model without the need for detailed geometries, which can accurately predict the cooling capacity and electrical power input based on outdoor and indoor air conditions, and supply airflow rates. First three state variables, including the evaporation and condensation temperatures, and refrigerant mass flowrate, are applied to develop the energy model and are solved by three physical equations, including the energy conservations at the evaporator and condenser, and the refrigerant volume-mass flow correlation of the compressor. Secondly, seven performance property functions related to three state variables and three physical equations are identified and calibrated by simple temperature and power measurements. Finally, field experiments are conducted on a residential air conditioner to calibrate these performance property functions and validate the developed model. The validated results reveal the model can accurately predict the cooling capacity and electrical power input, with the normalized root mean square errors of 2.3% and 0.87% respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Expanding-box Quasilinear Model of the Solar Wind

The expanding-box model of the solar wind has been adopted in the literature within the context of magnetohydrodynamics, hybrid, and full particle-in-cell simulations to investigate the dynamic evolution of the solar wind. The present paper extends such a method to the framework of self-consistent quasilinear kinetic theory. It is shown that the expanding-box quasilinear methodology is largely equivalent to the inhomogeneous steady-state quasilinear model discussed earlier in the literature, but a distinction regarding the description of wave dynamics between the two approaches is also found. The expanding-box quasilinear formalism is further extended to include the effects of a spiraling solar-wind magnetic field as well as collisional age effects. The present finding shows that the expanding-box quasilinear approach and the steady-state global-kinetic models may be employed interchangeably in order to address other more complex problems associated with the solar-wind dynamics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Grey-box Fault Models and Applications for Low Carbon Emission CO2 Refrigeration System

CO2 refrigeration systems have attracted more attentions in recent years because of their zero-carbon emission advantages compared with traditional refrigerants. These systems are widely used in certain commercial buildings such as supermarkets. However, very limited energy studies have been done for such refrigeration systems under faults. Furthermore, this study investigated five common faults for supermarket transcritical CO2 refrigeration systems with display cases. The following major tasks were implemented for this study. (1) Five fault models (gray-box format) regarding the power consumption and supply air temperature were proposed for low- and high-temperature display cases, respectively. The models cover: ice accumulation on evaporator coil, evaporator fan partial failure, expansion valve failure, display door open, and condenser blockage. (2) These fault models were calibrated with field tests, and the modeling accuracies were in good agreement with measurement datasets. (3) The proposed fault models demonstrated more than 90% of fault detection for Fault Detection and Diagnostics (FDD) purposes for both field measurement and simulated data.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Gray-Box Fault Models and Applications for Low-Carbon Emission CO 2 Refrigeration Systems

CO 2 refrigeration systems have attracted more attentions in recent years because of their zero-carbon emission advantages compared with traditional refrigerants. These systems are widely used in certain commercial buildings such as supermarkets. However, very limited energy studies have been done for such refrigeration systems under faults. This study investigated five common faults for supermarket transcritical CO 2 refrigeration systems with display cases. The following major tasks were implemented for this study. (1) Five fault models (gray-box format) regarding the power consumption and supply air temperature were proposed for low- and high-temperature display cases, respectively. The models cover: ice accumulation on evaporator coil, evaporator fan partial failure, expansion valve failure, display door open, and condenser blockage. (2) These fault models were calibrated with field tests, and the modeling accuracies were in good agreement with measurement datasets. (3) The proposed fault models demonstrated more than 90% of fault detection for Fault Detection and Diagnostics (FDD) purposes for both field measurement and simulated data.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

A Data-Driven Method for Modeling Creep-Fatigue Stress- Strain Behavior Using Neural ODEs

In this paper, we introduce a data-driven machine learning approach for modeling one-dimensional stress–strain behavior under cyclic loading, utilizing experimental data from the nickel-based Alloy 617. The study employs uniaxial creep–fatigue test data acquired under various loading histories and compares two distinct neural network-based ODE models. The first model, known as the black-box model, comprehensively describes the strain–stress relationship using a Neural ODE equation. To interpret this black-box model, we apply the Sparse Identification of Nonlinear Dynamical Systems (SINDy) technique, transforming the black-box model into an equation-based model using symbolic regression. The second model, the Neural flow rule model, incorporates Hooke’s Law for the linear elastic component, with the nonlinear part characterized by a Neural ODE. Both models are trained with experimental data to accurately reflect the observed stress–strain behavior. We conduct a detailed comparison with the standard Chaboche model, which includes three back stresses. Our results demonstrate that the neural network-based ODE models precisely capture the experimental creep–fatigue mechanical behavior, exceeding the standard Chaboche model’s accuracy. Furthermore, an interpretable model derived from the black-box neural ODE model through symbolic regression achieves accuracy comparable to the Chaboche model, enhancing its interpretability. The results highlight the potential of neural network-based ODE models to depict complex creep–fatigue behavior, eliminating the necessity for experts to define a specific, material-focused model form.

creep-fatigue↗
DOE OSTI2026

Machine learning-enhanced hybrid modeling approach for better identification of a building thermal network model and improved prediction

The gray-box modeling approach, which uses a semi-physical thermal network model, has been widely used in building prediction applications, such as model predictive control (MPC). However, unmeasured disturbances, such as occupants, lighting, and in/exfiltration loads, make it challenging to apply this approach to practical buildings. In this word, we propose a hybrid modeling approach that integrates the gray-box model with a model for unmeasured disturbance. After reviewing several system identification approaches, we systematically designed the unmeasured disturbance model with a model selection process based on statistical tests to make it robust. We generated data based on the building model calibrated by real operational data and then trained the hybrid model for two different weather conditions. The hybrid model approach demonstrates an RMSE reduction of approximately 0.2–0.9 °C and 0.3–2 °C on 1-day ahead temperature prediction compared to the Conventional approach for mild (Berkeley, CA) and cold (Chicago, IL) climates, respectively. In addition, this approach was applied to experimental data obtained from the laboratory building to be used for the MPC application, showing superior prediction performances.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Enhancing the Implementation of a First-order Equivalent Thermal Parameter Model to Enable Accurate and Robust Building Thermal Response Prediction

Predicting indoor temperature conditions are often necessary for advanced building controls. Gray-box models are preferable to do so because they can over- come limitations of white-box and black-box models; however, their current implementation methods can be problematic due to their difficulties in capturing non-linear behaviors and time-varying disturbances. This paper proposes a novel method to implement a popular gray-box model, the 1st-order equivalent thermal parameter (ETP) model. To evaluate performance, we applied the proposed method to predict in- door temperatures for a medium-office building, over the course of one day. Predictions are compared against two existing methods: the ETP model implemented through a common approach and a black-box model. Results suggest that the proposed method can yield more accurate results compared to the other methods; additionally, the proposed method demonstrated similar capabilities in capturing non-linear behaviors as the black-box model.

Hinkelman, Kathryn↗
DOE OSTI2018

A simplified regression building thermal modelling method for detached two-floor house in U.S.

The residential building sector accounts for approximately 37% of total U.S. electricity consumption. Within the residential building sector, heating and cooling is the main target for peak load shifting/reduction since it is the largest contributor to peak demand. In fact, the flexibility of residential HVAC loads can provide continuous variation of demand to provide grid services by varying their demand over a baseline. The performance of HVAC load control to provide grid services relies heavily on the accuracy of indoor air temperature or cooling/heating demand predictions and therefore the quality of building model. Besides forward models, popular building models are data-driven models which can be broken down into two categories: gray-box model, e.g. Resistance-Capacitance (RC) model and black-box model. RC model, also called lumped capacitance or network model, which is constituted with electrical analogue pattern with resistance (R) and capacitance (C). In general, RC models require considerable computation burden and long periods of data to train limited number of model coefficients. Black-box models have gained increasing interest due to their capability in analyzing large-scale data and flexibility in practical applications. But, the data-mining based (machine learning algorithms/techniques based) models tend to have invisible model structures which poses a problem when trying to use the model for optimal control or model predictive control of the HVAC system. Hence, there is a continuing need for efficient online system identification techniques, which can provide explicit parameters for the model. Traditional regression models fit well for this specific purpose. This paper presents an innovative way to predict average indoor temperature in separate floors of typical detached residential house. A rolling horizon linear regression model, which includes online adaptive correction component, is proposed to predict the temperature difference between downstairs and upstairs. A RC model is used to predict the overall mean indoor air temperature. Since the adaptive algorithm needs to be implemented online, a less computation-demanding polynomial fitting algorithm is adopted. This kind of fitting problem can be cast as linear regression problem with multiple variables, parameters of which can be efficiently obtained by well-known gradient descent method.The validation is conducted by comparing the predicted results with the results from data-mining based models as well as measured data from a real typical detached two-floor house. The results show that the developed method has satisfactory performance in predicting the building indoor temperature in 1st and 2nd floors.

Cui, Borui↗
DOE OSTI2022

Interpretable machine learning for knowledge generation in heterogeneous catalysis

Most applications of machine learning in heterogeneous catalysis thus far have used black-box models to predict computable physical properties (descriptors), such as adsorption or formation energies, that can be related to catalytic performance (that is, activity or stability). Here, extracting meaningful physical insights from these black-box models has proved challenging, as the internal logic of these black-box models is not readily interpretable due to their high degree of complexity. Interpretable machine learning methods that merge the predictive capacity of black-box models with the physical interpretability of physics-based models offer an alternative to black-box models. In this Perspective, we discuss the various interpretable machine learning methods available to catalysis researchers, highlight the potential of interpretable machine learning to accelerate hypothesis formation and knowledge generation, and outline critical challenges and opportunities for interpretable machine learning in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Modeling the Impact of the Organic Aerosol Phase State on Multiphase OH Reactive Uptake Kinetics and the Resultant Heterogeneous Oxidation Timescale of Organic Aerosol in the Amazon Rainforest

Accurate predictions of chemical lifetime, i.e., oxidation timescale and change in the mass of organic aerosols (OAs) in atmospheric models, are critical to quantify the impacts of OA on aerosol–cloud interactions, radiative forcing, and air quality. The heterogeneous oxidation of OA by hydroxyl (OH) radicals is a key process governing OA mass changes during their oxidation. Recently, laboratory observations of the OH uptake coefficient (γ OH ) and heterogeneous reaction rate (k het,OH ) for different OA systems with varying phase states have been combined to develop a new parameterization of γ OH and k het,OH as a function of the OA phase state, i.e., viscosity (η OA ). Here, in this work, we use a recently published viscosity prediction framework to analyze the new γ OH and k het,OH parameterization with a box model. Subsequently, we implement this box model to predict γ OH and k het,OH over the Amazon rainforest in the dry-to-wet transition season with both significant biomass burning and biogenic influences. Relevant parameters within our box model are specified based on detailed regional model simulations over the Amazon using the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem). η OA is predicted as a function of species volatility, OA composition (including water uptake) along with ambient relative humidity (RH), and temperature. Based on ambient conditions simulated by WRF-Chem over the entire atmospheric column, we use the box model to predict the upper bounds of the heterogeneous oxidation timescale of OA. Based on previous laboratory measurements, we assume that this heterogeneous OH oxidation causes fragmentation (carbon loss) of OA, followed by the evaporation of the fragmented molecules that results in the exponential decay of OA. We predict that the oxidation timescale of OA is ~1 month near the Earth’s surface in the pristine Amazonian background because of low OH concentrations. But OA is oxidized more rapidly within urban and wildfire plumes near the Earth’s surface with an order of magnitude higher OH concentrations compared to the pristine background, causing the simulated oxidation timescale of OA to be much shorter, ~3–4 days. At 3–5 km altitudes where biomass burning OA is predicted to be semisolid, the heterogeneous oxidation timescale is estimated as ~6 days to 3 weeks and decreases with increasing OH concentrations within plumes. We show that the simulated mass loss of OA is strongly size-dependent, where smaller particles oxidize more rapidly compared to larger particles due to their greater per-particle surface area-to-volume ratio. Increasing urbanization and deforestation in the Amazon in the future might increase OH concentrations in the background Amazon, causing faster oxidation of OA. At higher altitudes above liquid clouds, especially in the upper troposphere where temperatures approach ~250 K, future measurements are needed to reduce the uncertainties related to the mass loss of OA at colder temperatures and low relative humidity conditions due to its heterogeneous OH oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A hierarchical gray-box dynamic modeling methodology for direct-expansion cooling systems to support control stability analysis; Méthodologie de modélisation dynamique hiérarchique de type boîte grise pour les systèmes de refroidissement à détente directe afin de soutenir l'analyse de stabilité de la commande

In this paper, a gray-box dynamic modeling approach for direct-expansion cooling systems is presented. The overall approach incorporates a multi-stage training procedure that consists of 1) identification of component sub-models from quasi-steady-state performance data, 2) system model integration with estimation of refrigerant charge and 3) fine tuning of thermal capacitances of the evaporator and condenser to capture the system dynamic responses. Compared to traditional physics-based models, the proposed modeling approach has advantages including reduced engineering efforts in the model development phase, improved computational efficiency and enhanced prediction accuracy. The modeling method was validated using a 3-ton variable-speed heat pump and proved to be capable of accurately predicting the system transient behaviors over a wide range of operating conditions. The established dynamic model was then applied for control stability analysis, with a specific goal of determining a proper control execution time step. The case study results showed that the stable control execution time step could change significantly, from 3 sec to 19 sec, as the operating conditions and control settings vary, and a proper selection of the execution time step is critical to ensure stable and reliable operations.

42 ENGINEERING↗
DOE OSTI2023

Structural properties of aqueous grown polydopamine thin films determined by neutron reflectometry

Here, in this work, neutron reflectometry (NR) studies of the bio-mimetic polymer, polydopamine (PDA), deposited from differing initial concentrations of precursor material dopamine hydrochloride for a range of polymerization times, is reported. PDA can form a complex and highly versatile polymer film, with many structure studies having been performed previously, but a comprehensive structural determination of PDA by NR is lacking in the literature. It was found that simple box models were incapable of fully explaining the observed data, necessitating the use of a composite model consisting of the weighted average of both the 1 and 2 box models to fully capture the heterogeneous nature of the PDA film structure. Confocal laser scanning microscopy (CLSM) and atomic force microscopy (AFM) were performed to capture the surface structure and relative mechanical difference between the separate domains of the PDA. The CLSM results provide evidence that the PDA domains are larger than the coherent scattering length of a neutron used in these measurements, 10μm, supporting the need for a composite model. The AFM measurements show complex structure below the coherence length provide physical justification for the two box model. It was determined that film structure and quality are both heavily impacted by the initial concentration of dopamine hydrochloride and the polymerization time, giving confidence to the highly customizable nature of PDA as an adhesion promoting interface treatment in composite systems, such as plastic bonded explosives (PBX).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Surrogate Model of Flexible Research Platform EnergyPlus Models to Enable Sensitivity Analysis

This letter report describes the surrogate models developed from the EnergyPlus model of Oak Ridge National Laboratory’s Flexible Research Platform. Two data-driven black-box models were developed, and the outputs of the surrogate models were compared with the EnergyPlus model. The two models developed are a multilayer perceptron deep learning model, and a long short-term memory (LSTM) neural network model. The three factors for selecting the black-box models are scalability, computation time, and accuracy. A total of 107 input variables were the dominant variables in determining the outputs of building energy consumptions and thermal comfort. A total of 54 output variables were identified as the prediction targets, including the system- and zone-level outputs. The large set of the simulation cases were generated by integrating sensor errors into an emulator based on EnergyPlus and Python EMS, which includes advanced control sequences from ASHRAE Guideline 36-2018: High-Performance Sequences of Operation. The surrogate models were developed based on a set of large-scale simulation runs (i.e., 4,000 runs) on a cloud platform. The comparison analysis shows that the two black-box models had good accuracy for predicting new outputs for sensitivity analysis using the root mean square error metric. As a next step, the developed surrogate models will be used to perform sensitivity analysis for different sensor impacts (e.g., sensor types, sensor locations).

42 ENGINEERING↗
DOE OSTI2015

ANALYSIS OF MAGNETOROTATIONAL INSTABILITY WITH THE EFFECT OF COSMIC-RAY DIFFUSION

We present the results obtained from the linear stability analysis and 2.5 dimensional magnetohydrodynamic (MHD) simulations of magnetorotational instability (MRI), including the effects of cosmic rays (CRs). We took into account the CR diffusion along the magnetic field but neglected the cross-field-line diffusion. Two models are considered in this paper: the shearing box model and differentially rotating cylinder model. We studied how MRI is affected by the initial CR pressure (i.e., energy) distribution. In the shearing box model, the initial state is uniform distribution. Linear analysis shows that the growth rate of MRI does not depend on the value of the CR diffusion coefficient. In the differentially rotating cylinder model, the initial state is a constant angular momentum polytropic disk threaded by a weak uniform vertical magnetic field. Linear analysis shows that the growth rate of MRI becomes larger if the CR diffusion coefficient is larger. Both results are confirmed by MHD simulations. The MHD simulation results show that the outward movement of matter by the growth of MRI is not impeded by the CR pressure gradient, and the centrifugal force that acts on the concentrated matter becomes larger. Consequently, the growth rate of MRI is increased. On the other hand, if the initial CR pressure is uniform, then the growth rate of the MRI barely depends on the value of the CR diffusion coefficient.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Multitarget control models for building thermal comfort and indoor air quality - A critical review

The control techniques in buildings contribute significantly to thermal comfort and indoor air quality (IAQ). However, the gaps are existing for multitarget controls considering both thermal comfort and IAQ. They are: (1) both experimental and modeling control studies were conducted for thermal comfort, focusing on temperature and humidity. (2) All three (physical, grey-box, black-box) modeling approaches were investigated for temperature control. (3) Physical and grey-box modeling approach were adopted for humidity control. (4) physical models were developed for VOCs and CO2 control. (5) grey-box and black-box models were lacking for VOCs and CO2. (6) Multi-target controls were lacking for temperature, humidity and CO2s. (7) Limited studies are available for multi-target controls for temperature, humidity, and VOCs. (8) Multi-target controls are not available yet for temperature, humidity, VOCs, and CO2.

42 ENGINEERING↗