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At least 307 records · Page 17

Predictive Modeling in Actinide Chemistry and Catalysis

These are slides from a presentation on predictive modeling in actinide chemistry and catalysis. The following topics are covered in these slides: Structures, bonding, and reactivity (bonding can be quantified by optical probes and theory, and electronic structures and reaction mechanisms of actinide complexes); Magnetic resonance properties (transition metal catalysts with multi-nuclear centers, and NMR/EPR parameters); Moving to more complex systems (surface chemistry of nanomaterials, and interactions of ligands with nanoparticles); Path forward and conclusions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Applying a predictive modeling methodology to a radiation transport inverse problem - 25588

In this paper, the predictive modeling of coupled multiphysics systems (PM-CMPS) procedure, developed by Cacuci and embodied in the software package MULTIPRED, has been applied to determine unknown parameters of a radioactive system from its gamma-ray and neutron signature. PM-CMPS has been integrated in two different ways with the inverse transport code INVERSE to determine the parameters. The first uses PM-CMPS in the inverse mode to directly estimate the parameters while the second mode uses a traditional nonlinear optimization routine and has PMCMPS complete a final iteration to estimate the uncertainty in the parameter best estimates. A test problem has been created and used to test both methods for varying numbers and types of responses and parameters. The first method was capable of accurately determining parameters but had a number of drawbacks. The second method functioned well at determining the correct parameter values in cases with limited numbers of parameters. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Extremum-Seeking-Based Ultra-local Model Predictive Control and Its Application to Electric Motor Speed Regulation

Electric vehicle (EV) market is rapidly expanding. As a critical component of EV, an electric motor needs to accurately follow a reference speed signal while respecting the electrical current constraint for safety. Those requirements are usually formulated as a model predictive control (MPC) problem. However, the performance of traditional model-based MPC depends on the accuracy of the system model, which may not always be guaranteed in reality. Therefore, we utilize a data-driven, model-free predictive control strategy, called ultra-local MPC (ULMPC), to control the speed of an electric motor. To further enhance the control performance of ULMPC, we employ the extremum-seeking control (ESC) to tune the control gain of the ULMPC online. Simulation and hardware experiments demonstrate the enhancement of the extremum-seeking-based ULMPC over a constant-gain ULMPC.

Zhou, Yujing↗

Microbial burden prediction model for unmanned planetary spacecraft

The technical development of a computer program for predicting microbial burden on unmanned planetary spacecraft is outlined. The discussion includes the derivation of the basic analytical equations, the selection of a method for handling several random variables, the macrologic of the computer programs and the validation and verification of the model. The prediction model was developed to (1) supplement the biological assays of a spacecraft by simulating the microbial accretion during periods when assays are not taken; (2) minimize the necessity for a large number of microbiological assays; and (3) predict the microbial loading on a lander immediately prior to sterilization and other non-lander equipment prior to launch. It is shown that these purposes not only were achieved but also that the prediction results compare favorably to the estimates derived from the direct assays. The computer program can be applied not only as a prediction instrument but also as a management and control tool. The basic logic of the model is shown to have possible applicability to other sequential flow processes, such as food processing.

Hoffman, A. R.↗

WE-E-17A-02: Predictive Modeling of Outcome Following SABR for NSCLC Based On Radiomics of FDG-PET Images

Purpose: This study aims to develop predictive models of patient outcome by extracting advanced imaging features (i.e., Radiomics) from FDG-PET images. Methods: We acquired pre-treatment PET scans for 51 stage I NSCLC patients treated with SABR. We calculated 139 quantitative features from each patient PET image, including 5 morphological features, 8 statistical features, 27 texture features, and 100 features from the intensity-volume histogram. Based on the imaging features, we aim to distinguish between 2 risk groups of patients: those with regional failure or distant metastasis versus those without. We investigated 3 pattern classification algorithms: linear discriminant analysis (LDA), naive Bayes (NB), and logistic regression (LR). To avoid the curse of dimensionality, we performed feature selection by first removing redundant features and then applying sequential forward selection using the wrapper approach. To evaluate the predictive performance, we performed 10-fold cross validation with 1000 random splits of the data and calculated the area under the ROC curve (AUC). Results: Feature selection identified 2 texture features (homogeneity and/or wavelet decompositions) for NB and LR, while for LDA SUVmax and one texture feature (correlation) were identified. All 3 classifiers achieved statistically significant improvements over conventional PET imaging metrics such as tumor volume (AUC = 0.668) and SUVmax (AUC = 0.737). Overall, NB achieved the best predictive performance (AUC = 0.806). This also compares favorably with MTV using the best threshold at an SUV of 11.6 (AUC = 0.746). At a sensitivity of 80%, NB achieved 69% specificity, while SUVmax and tumor volume only had 36% and 47% specificity. Conclusion: Through a systematic analysis of advanced PET imaging features, we are able to build models with improved predictive value over conventional imaging metrics. If validated in a large independent cohort, the proposed techniques could potentially aid in identifying patients who might benefit from adjuvant therapy.

60 APPLIED LIFE SCIENCES↗

Reducing Uncertainties in Model Predictions via History Matching of CO 2 Migration and Reactive Transport Modeling of CO 2 Fate at the Sleipner Project

An important question for the Carbon Capture, Storage, and Utility program is “can we adequately predict the CO 2 plume migration?” For tracking CO 2 plume development, the Sleipner project in the Norwegian North Sea provides more time-lapse seismic monitoring data than any other sites, but significant uncertainties still exist for some of the reservoir parameters. In Part I, we assessed model uncertainties by applying two multi-phase compositional simulators to the Sleipner Benchmark model for the uppermost layer (Layer 9) of the Utsira Sand and calibrated our model against the time-lapsed seismic monitoring data for the site from 1999 to 2010. Approximate match with the observed plume was achieved by introducing lateral permeability anisotropy, adding CH 4 into the CO 2 stream, and adjusting the reservoir temperatures. Model-predicted gas saturation, CO 2 accumulation thickness, and CO 2 solubility in brine—none were used as calibration metrics—were all comparable with the interpretations of the seismic data in the literature.

20 FOSSIL-FUELED POWER PLANTS↗

EV Forecasting-Based Model Predictive Control for Distribution System Congestion Mitigation

The uncoordinated charging of electric vehicles (EVs) in time and space brings congestion issues to the distribution network. This paper proposes an EV charging demand forecasting-based model predictive control (MPC) method for distribution system congestion management. To effectively forecast the time-series EV station charging demand, a hybrid forecasting model that integrates the long short-term memory network (LSTM) and Transformer is proposed. The Transformer-LSTM model is trained using a one-year real historical charging dataset of EV stations to forecast future charging demand in 15-minute intervals. This informs the MPC for distribution network congestion management and minimization of PV curtailment. Numerical results carried out on the modified IEEE 123-bus distribution system demonstrate that the proposed method can effectively resolve line congestion issues through EV smart charging and PV curtailment while outperforming other benchmarks.

ADVANCED PROPULSION SYSTEMS,SOLAR ENERGY↗

Experimental Validation of Model Predictive Control Applied to the Azura Wave Energy Converter

Ocean wave energy is a promising area of renewable energy development. However, there are unique operational challenges, particularly with regards to modeling, estimation, and control. Model Predictive Control (MPC) is a widely studied control approach that has strong potential for successful application to ocean wave energy conversion. It combines a predictive element, which is necessary for optimal wave energy conversion, along with consideration of system limitations, which is extremely important when operating within the very large forces present in ocean hydrodynamics. This paper presents MPC formulation and experimental testing, applied to the 1/15th scale Azura wave energy converter developed and tested by Northwest Energy Innovations (NWEI). Here, the results demonstrate successful prototype testing, with MPC providing an average increase in power production of 36% over standard fixed damping for six cases of sea states.

16 TIDAL AND WAVE POWER↗

Predictive models of the genetic bases underlying budding yeast fitness in multiple environments

Abstract The ability of organisms to adapt and survive depends on the effects of genes and the environment on fitness. However, the multigenic nature of fitness and genotype-by-environment interactions hinder our understanding of the genetic basis of fitness. Here, we established fitness prediction models for 35 environments using machine learning and existing fitness data and different genetic variant types for a Saccharomyces cerevisiae population. Models revealed that the predictive ability of genetic variants varied across environments, with copy number variants explaining the majority of fitness variation in most cases. Model interpretation showed that different variant types identified distinct gene sets associated with predictive variants. These gene sets were significantly enriched in experimentally validated genes affecting fitness in only a subset of environments, indicating that many genes influencing fitness remain unexplored. Notably, non-experimentally validated genes were more important than validated ones for fitness predictions. Gene contributions to predictions were both isolate- and environment-dependent, pointing to gene-by-gene and gene-by-environment interactions. Furthermore, models uncovered experimentally validated and novel candidate genetic interactions for a well-characterized stress, the fungicide benomyl. These findings highlight the feasibility of identifying the genetic basis of fitness by using different genetic variant types and offer novel targets for future functional analysis.

DNA copy number variations↗

An initialization procedure for assimilating geostationary satellite data into numerical weather prediction models

An attempt was made to offset the limitations of GEO satellites for supplying timely initialization data for numerical weather prediction models (NWP). The NWP considered combined an isentropic representation of the free atmosphere with a sigma-coordinate model for the lower 200 mb. A flux form of the predictive equations described vertical transport interactions at the boundary of the two model domains, thereby accounting for the poor vertical temperature and wind field resolution of GEO satellite data. A variational analysis approach was employed to insert low resolution satellite-sensed temperature data at varying rates. The model vertical resolution was limited to that available from the satellite. Test simulations demonstrated that accuracy increases with the frequency of data updates, e.g., every 0.5-1 hr. The tests also showed that extensive cloud cover negates the capabilities of IR sensors and that microwave sensors will be needed for temperature estimations for 500-1000 mb levels.

Gal-Chen, T.↗

Disease Prediction Models and Operational Readiness

INTRODUCTION: The objective of this manuscript is to present a systematic review of biosurveillance models that operate on select agents and can forecast the occurrence of a disease event. One of the primary goals of this research was to characterize the viability of biosurveillance models to provide operationally relevant information for decision makers to identify areas for future research. Two critical characteristics differentiate this work from other infectious disease modeling reviews. First, we reviewed models that attempted to predict the disease event, not merely its transmission dynamics. Second, we considered models involving pathogens of concern as determined by the US National Select Agent Registry (as of June 2011). Methods: We searched dozens of commercial and government databases and harvested Google search results for eligible models utilizing terms and phrases provided by public health analysts relating to biosurveillance, remote sensing, risk assessments, spatial epidemiology, and ecological niche-modeling, The publication date of search results returned are bound by the dates of coverage of each database and the date in which the search was performed, however all searching was completed by December 31, 2010. This returned 13,767 webpages and 12,152 citations. After de-duplication and removal of extraneous material, a core collection of 6,503 items was established and these publications along with their abstracts are presented in a semantic wiki at http://BioCat.pnnl.gov. Next, PNNL’s IN-SPIRE visual analytics software was used to cross-correlate these publications with the definition for a biosurveillance model resulting in the selection of 54 documents that matched the criteria resulting Ten of these documents, However, dealt purely with disease spread models, inactivation of bacteria, or the modeling of human immune system responses to pathogens rather than predicting disease events. As a result, we systematically reviewed 44 papers and the results are presented in this analysis.

biosecurity↗

Predictive model of scintillator plastic fogging in portals

We have developed a science-based predictive model for fogging of the scintillator plastics deployed in radiation portal monitors. The only input required is the weather conditions [i.e., daily high and low, for temperature and relative humidity (R.H.)]. The code utilizes this information, together with a thermodynamic model of the water content in equilibrium with the plastic surface, a diffusion model of the water transport into the interior of scintillator plastic panel, and a comparison of the resulting paired “water-content/night-temperature” points as a function of position in the panel against an empirical “fog-line” that establishes a water/temperature criterion for the onset of fogging. In conclusion, we have analyzed the behavior of several representative portal monitor sites, and the output of the model analysis is reasonably consistent with observation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Evaluating mesoscale model predictions of diurnal speedup events in the Altamont Pass Wind Resource Area of California

Mesoscale model predictions of wind, turbulence, and wind energy capacity factors are evaluated in the Altamont Pass Wind Resource Area of California (APWRA), where the diurnal regional sea breeze and associated terrain-driven speedup flows drive wind energy production during the summer months. Results from the Weather Research and Forecasting model version 4.4 using a novel three-dimensional planetary boundary layer (3D PBL) scheme, which treats both vertical and horizontal turbulent mixing, are compared to those using a well-established one-dimensional (1D) scheme that treats only vertical turbulent mixing. Each configuration is evaluated over a nearly 3-month-long period during the Hill Flow Study, and due to the recurring nature of the observed speedup flows, diurnal composite averaging is used to capture robust trends in model performance. Both model configurations showed similar overall skill. The general timing and direction of the speedup flows is captured, but their magnitude is overestimated within a typical wind turbine rotor layer. Both also fail to capture a persistent observed near-surface jet-like flow, likely due to the limited grid resolution that is typical of mesoscale models. However, the 3D PBL configuration shows several minor improvements over the 1D PBL configuration, including improved wind speed and turbulence kinetic energy profiles during the accelerating phase of the speedup events, as well as reduced positive wind speed bias at surface stations across the APWRA region. Using a mesoscale wind farm parameterization, modeled capacity factors are also compared to monthly data reported to the US Energy Information Administration (EIA) during the study period. Although the monthly trend in the data is captured, both model configurations overestimate capacity factors by roughly 7 %–11 %. Through model evaluation, this study provides confidence in the 3D PBL scheme for wind energy applications in complex terrain and provides guidance for future testing.

17 WIND ENERGY↗

Development and assessment of a model predictive controller enabling anticipatory control strategies for a heat-pipe system

To support the reliable and resilient operation of modular reactors and microreactors, anticipatory control strategies have been proposed for achieving faster-than-real-time predictions and decision-making capabilities in anticipation of potential anomalies, including setpoint changes and cyber incidents. Here this work presents how anticipatory control strategies can be implemented via model predictive control (MPC) of a single heat pipe’s temperature. Considering the uncertainty in developing and applying MPC, this work evaluates MPC performance given three different model forms: a linear response surface model, an artificial neural network (ANN), and an autoregressive model with exogenous input (ARX). This work also evaluates the impacts of different input biases and variance on MPC performance in order to account for potential sensor reading variations due to cyber incidents. We observe that nonparametric models such as the ANN and ARX result in more fluctuated control actions compared to the MPC applied to the linear response surface model. However, when the cyber incidents are of a large magnitude, the linear response surface model produces smaller feasible regions than the nonparametric models under identical constraints.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Distributed model predictive control for coordinated, grid-interactive buildings

Continued focus on reducing carbon emissions and improving energy efficiency requires buildings to become grid-interactive and not just behave as static consumers. A distributed model predictive control (DMPC) algorithm known as Limited-Communication (LC) DMPC is modified to enable grid-interactive buildings. A grid-aggregator subsystem is added that allows for a bulk grid power reference signal to be followed while the individual building subsystems also achieve their local comfort objectives. The LC-DMPC algorithm is applied for the first time to systems with multiple buildings. Adequate power tracking is shown for different simulation scenarios involving heterogeneous buildings, and next steps are discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A tutorial review of machine learning-based model predictive control methods

Abstract This tutorial review provides a comprehensive overview of machine learning (ML)-based model predictive control (MPC) methods, covering both theoretical and practical aspects. It provides a theoretical analysis of closed-loop stability based on the generalization error of ML models and addresses practical challenges such as data scarcity, data quality, the curse of dimensionality, model uncertainty, computational efficiency, and safety from both modeling and control perspectives. The application of these methods is demonstrated using a nonlinear chemical process example, with open-source code available on GitHub. The paper concludes with a discussion on future research directions in ML-based MPC.

Wu, Zhe [Department of Chemical and Biomolecular E↗

Predictive model for real-time energy disaggregation using long short-term memory

To provide affordable energy-saving solutions for the small and medium-sized manufacturers (SMMs), we propose a unified framework for generating predictive models that support real-time disaggregation of power consumption from combined inputs, enabling automatic machine state identification simultaneously for joint analysis of energy usage patterns. Further, the proposed framework transforms raw power consumption into a time series with look-back and bootstrap capabilities for historical pattern detection, while a learning architecture utilizes the stacked long short-term memory (LSTM) layers as encoders for embedding generation with sequential awareness. Experimental results demonstrate 93.65% minimum accuracy in ideal case of real-time energy usage and machine state prediction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗