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Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking

Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study illustrates that this is not always a safe practice unless one examines if the intrinsic bonding mechanism is capable of benefiting from the formation of a distribution of lower symmetry local environments that differ from the macroscopically averaged structure. This can happen either due to positional or to magnetic symmetry breaking. By removing the constraint of a small crystallographic cell, the energy minimization in the density functional theory finds atomic and spin symmetry breaking, not evident in conventional diffraction experiments but being found by local probes such as atomic pair distribution function analysis. Here in this paper we report that large atomic and electronic anomalies in bulk tetragonal FeSe emerge from the existence of distributions of local positional and magnetic moment motifs. The found symmetry-broken motifs obtained by minimization of the internal energy represent what chemical bonding in the tetragonal phase prefers as intrinsic energy lowering (stabilizing) static distortions. This explains observations of band renormalization, predicts orbital order and enhanced nematicity, and provides unprecedented close agreement with spectral function measured by photoemission and local atomic environment revealed by the pair distribution function. While the symmetry-restricted strong correlation approach has been argued previously to be the exclusive theory needed for describing the main peculiarities of FeSe, we show here that the symmetry-broken mean-field approach addresses numerous aspects of the problem, provides intuitive insight into the electronic structure, and opens the door for large-scale mean-field calculations for similar d -electron quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Thermal Pollution Math Model. Volume 1. Thermal Pollution Model Package Verification and Transfer

Two three dimensional, time dependent models, one free surface, the other rigid lid, were verified at Anclote Anchorage and Lake Keowee respectively. The first site is a coastal site in northern Florida; the other is a man-made lake in South Carolina. These models describe the dispersion of heated discharges from power plants under the action of ambient conditions. A one dimensional, horizontally-averaged model was also developed and verified at Lake Keowee. The data base consisted of archival in situ measurements and data collected during field missions. The field missions were conducted during winter and summer conditions at each site. Each mission consisted of four infrared scanner flights with supporting ground truth and in situ measurements. At Anclote, special care was taken to characterize the complete tidal cycle. The three dimensional model results compared with IR data for thermal plumes on an average within 1 C root mean square difference. The one dimensional model performed satisfactorily in simulating the 1971-1979 period.

Lee, S. S.↗

Data-Driven Digital Twin for Reliability Assessment of DC/DC Buck Converter

In commercial applications, the operation of DC/DC converters significantly impacts overall system performance and long-term reliability. This study introduces a data-driven digital twin (DT) approach for estimating critical degradation parameters of DC/DC BUCK converter under steady-state condition. Initially, a circuit-level MATLAB/Simulink digital model (DM C ) is refined against a hardware prototype’s switching model dataset using offline particle swarm optimization. The optimized digital model’s steady-state response is then verified with its average model response while varying the duty and load. Subsequently, degradation profiles are imposed on the inductor, capacitor, MOSFET in the DMC. A large dataset is generated from this model, allowing training, validation, and testing of machine learning (ML) models for component health regression tasks. The proposed method employs random forest ML models, achieving impressive regression results with a squared R value as high as 0.99978 and a root mean square error of 4.2× 10 –6 . The method is further validated on a medium power level DC/DC BUCK prototype with varying load conditions, and includes the analysis of MOSFET’s on-resistance under degradation conditions. This data-driven DT method shows promise for identifying parasitic degradation and ohmic loss parameters, enhancing converter reliability assessments in a non-invasive, generalized, and computationally efficient manner.

14 SOLAR ENERGY↗

2008 GEM Modeling Challenge: Metrics Study of the Dst Index in Physics-Based Magnetosphere and Ring Current Models and in Statistical and Analytic Specifications

In this paper the metrics-based results of the Dst part of the 2008-2009 GEM Metrics Challenge are reported. The Metrics Challenge asked modelers to submit results for 4 geomagnetic storm events and 5 different types of observations that can be modeled by statistical or climatological or physics-based (e.g. MHD) models of the magnetosphere-ionosphere system. We present the results of over 25 model settings that were run at the Community Coordinated Modeling Center (CCMC) and at the institutions of various modelers for these events. To measure the performance of each of the models against the observations we use comparisons of one-hour averaged model data with the Dst index issued by the World Data Center for Geomagnetism, Kyoto, Japan, and direct comparison of one-minute model data with the one-minute Dst index calculated by the United States Geologic Survey (USGS).

Rastaetter, L.↗

The 'Little Ice Age' - Northern Hemisphere average observations and model calculations

Numerical energy balance climate model calculations of the average surface temperature of the Northern Hemisphere for the past 400 years are compared with a new reconstruction of the past climate. Forcing with volcanic dust produces the best simulation, whereas expressing the solar constant as a function of the envelope of the sunspot number gives very poor results.

Robock, A.↗

A multiscale approach to analyze the effect of radial void fraction distributions on BWR neutronic lattice parameters

The goal of this study is to analyze the effect of radial void fraction distribution, considered at three degrees of fidelity, on lattice and 2-group homogenized cross sections. The novelty of this work lies in its use of experimentally-determined radial void fraction distributions which allows for fine-scale coolant density data with no predictive uncertainty and which could be prohibitively expensive to simulate over the range of operational parameters used in the experiments. The experimentally-determined radial void fraction distributions are also characterized using a statistical tool called a semi-variogram in order to determine the scale of continuity. Void fraction distributions are averaged at the lattice and subchannel level for comparison with the fine-scale model. Models averaged at the subchannel and lattice level show a difference in about 68% of the time. Also, by comparing 2-group homogenized cross-sections, the differences between the subchannel and homogeneous cases are measurable.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Multi-Model and Multi-Scale Global Sensitivity Analysis for Identifying Controlling Processes of Complex Systems

An environmental model consists of multiple process level sub-models, and each sub-model represents a process that is key to the operation of the simulated system. Global sensitivity analysis methods have been widely used to identify important processes for system model development and improvement. The existing methods of global sensitivity analysis only consider parametric uncertainty, and are not capable of handling model uncertainty caused by multiple process models that arise from competing hypotheses about one or more processes. To address this problem, this project develops a new method to probe model output sensitivity to competing process models by integrating model averaging methods with variance-based global sensitivity analysis to address uncertainty in process models and parameters. The new method yields three process sensitivity indices. The first one is called first-order process sensitivity index, and it is derived as a single summary measure of relative process importance. Evaluating the index is computationally expensive, because it relies in a Monte Carlo scheme that requires thousands and even millions of model executions. To reduce computational cost, this project develops a computationally efficient, quasi Monte Carlo method, and this method is presented in Chapter 2 of this report with and a numerical example for demonstration. The numerical example shows that the results of the quasi Monte Carlo method are substantially close to those of the full Monte Carlo method, but the computational cost of the quasi Monte Carlo method is only 0.7% of that of the full Monte Carlo method. The second index is called total-effect process sensitivity index, and it measures interactions between different processes. Therefore, this sensitivity index includes the first-order process sensitivity index, and can be used to identify influential processes. On the other hand, the total-effect process sensitivity index can also be used to screen non-influential processes. This is demonstrated by two numerical examples using the Sobol-G* functions and groundwater flow models that consider recharge process, geological process, and snowmelt process. The numerical examples shows that the total-effect process sensitivity index is more informative than the first-order process sensitivity. The derivation of the process sensitivity index and the numerical examples are discussed in Chapter 3. Chapter 4 presents two computationally efficient methods for screening non-influential processes to exclude them from further investigation. The two methods are the multi-model difference-based sensitivity (MMDS) analysis method, which can be implemented using the Latin Hypercube Sampling. The second one is the implementation of MMDS method using a binning method. The numerical example for the Sobol-G* function indicates the two methods are capable of identifying non-influential models, and the numerical examples for the groundwater flow and reactive transport show that the two methods are effective for groundwater problems. However, it should be noted that the two methods are numerical approximations, and they can only be used for screening non-influential processes, not for ranking importance of system processes. All the sensitivity analysis methods are implemented by developing python codes, and the codes are in a software called SAMMPY: a python package for process sensitivity analysis under multiple models. The SAMMPY design and structure are discussed in Chapter 5, and the package is released to the public for free download.

54 ENVIRONMENTAL SCIENCES↗

Stably stratified shear turbulence: A new model for the energy dissipation length scale

A model is presented to compute the turbulent kinetic energy dissipation length scale l(sub epsilon) in a stably stratified shear flow. The expression for l(sub epsilon) is derived from solving the spectral balance equation for the turbulent kinetic energy. The buoyancy spectrum entering such equation is constructed using a Lagrangian timescale with modifications due to stratification. The final result for l(sub epsilon) is given in algebraic form as a function of the Froude number Fr and the flux Richardson number R(sub f), l(sub epsilon) = l(sub epsilon)(Fr, R(sub f). The model predicts that for R(sub f) less than R(sub fc), l(sub epsilon) decreases with stratification. An attractive feature of the present model is that it encompasses, as special cases, some seemingly different models for l(sub epsilon) that have been proposed in the past by Deardorff, Hunt et al., Weinstock, and Canuto and Minotti. An alternative form for the dissipation rate epsilon is also discussed that may be useful when one uses a prognostic equation for the heat flux. The present model is applicable to subgrid-scale models, which are needed in large eddy simulations (LES), as well as to ensemble average models. The model is applied to predict the variation of l(sub epsilon) with height z in the planetary boundary layer. The resulting l(sub epsilon) versus z profile reproduces very closely the nonmonotonic profile of l(sub epsilon) exhibited by many LES calculations, beginning with the one by Deardorff in 1974.

Cheng, Y.↗

Partially-Averaged Navier Stokes Model for Turbulence: Implementation and Validation

Partially-averaged Navier Stokes (PANS) is a suite of turbulence closure models of various modeled-to-resolved scale ratios ranging from Reynolds-averaged Navier Stokes (RANS) to Navier-Stokes (direct numerical simulations). The objective of PANS, like hybrid models, is to resolve large scale structures at reasonable computational expense. The modeled-to-resolved scale ratio or the level of physical resolution in PANS is quantified by two parameters: the unresolved-to-total ratios of kinetic energy (f(sub k)) and dissipation (f(sub epsilon)). The unresolved-scale stress is modeled with the Boussinesq approximation and modeled transport equations are solved for the unresolved kinetic energy and dissipation. In this paper, we first present a brief discussion of the PANS philosophy followed by a description of the implementation procedure and finally perform preliminary evaluation in benchmark problems.

Girimaji, Sharath S.↗

Day-ahead continuous double auction-based peer-to-peer energy trading platform incorporating trading losses and network utilisation fee

Integration of distributed energy resources, such as photovoltaic solar (PV), introduces new opportunities to establish local energy market frameworks to improve renewable energy utilisation in residential sectors. Such peer-to-peer (P2P) energy trading refers to a local market structure where customers (and prosumers) interact to share excess PV generation to enhance the individual and community social welfare. In this work, a day-ahead continuous double auction (CDA)-based P2P market structure considering network losses and network utilisation fees was designed. Day-ahead PV energy is modelled using fractional integral polynomials and the output is forecasted using an autoregressive integrated moving average model for each market interval. Based on the customer load and excess PV energy, the CDA market is cleared using a bid/ask matching mechanism. The performance of the P2P market was evaluated by computing different welfare metrics while analysing the effect of network constraints. The results show that the designed CDA-based P2P market structure increases the social welfare of all participants by an average of 17.75% compared to the baseline for the presented cases. Moreover, the impact of the forecasting error between the day-ahead and real-time market was also quantified.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Fusion of Multiple Models for Improving Gross Primary Production Estimation With Eddy Covariance Data Based on Machine Learning

Abstract Terrestrial gross primary production (GPP) represents the magnitude of CO 2 uptake through vegetation photosynthesis, and is a key variable for carbon cycles between the biosphere and atmosphere. Light use efficiency (LUE) models have been widely used to estimate GPP for its physiological mechanisms and availability of data acquisition and implementation, yet each individual GPP model has exhibited large uncertainties due to input errors and model structure, and further studies of systematic validation, comparison, and fusion of those models with eddy covariance (EC) site data across diverse ecosystem types are still needed in order to further improve GPP estimation. We here compared and fused five GPP models (VPM, EC‐LUE, GOL‐PEM, CHJ, and C‐Fix) across eight ecosystems based on FLUXNET2015 data set using the ensemble methods of Bayesian Model Averaging (BMA), Support Vector Machine (SVM), and Random Forest (RF) separately. Our results showed that for individual models, EC‐LUE gave a better performance to capture interannual variability of GPP than other models, followed by VPM and GLO‐PEM, while CHJ and C‐Fix were more limited in their estimation performance. We found RF and SVM were superior to BMA on merging individual models at various plant functional types (PFTs) and at the scale of individual sites. On the basis of individual models, the fusion methods of BMA, SVM, and RF were examined by a five‐fold cross validation for each ecosystem type, and each method successfully improved the average accuracy of estimation by 8%, 18%, and 19%, respectively.

Environmental Sciences & Ecology↗

Across‐model spread and shrinking in predicting peatland carbon dynamics under global change

Abstract Large across‐model spread in simulating land carbon (C) dynamics has been ubiquitously demonstrated in model intercomparison projects (MIPs), and became a major impediment in advancing climate change prediction. Thus, it is imperative to identify underlying sources of the spread. Here, we used a novel matrix approach to analytically pin down the sources of across‐model spread in transient peatland C dynamics in response to a factorial combination of two atmospheric CO 2 levels and five temperature levels. We developed a matrix‐based MIP by converting the C cycle module of eight land models (i.e., TEM, CENTURY4, DALEC2, TECO, FBDC, CASA, CLM4.5 and ORCHIDEE) into eight matrix models. While the model average of ecosystem C storage was comparable to the measurement, the simulation differed largely among models, mainly due to inter‐model difference in baseline C residence time. Models generally overestimated net ecosystem production (NEP), with a large spread that was mainly attributed to inter‐model difference in environmental scalar. Based on the sources of spreads identified, we sequentially standardized model parameters to shrink simulated ecosystem C storage and NEP to almost none. Models generally captured the observed negative response of NEP to warming, but differed largely in the magnitude of response, due to differences in baseline C residence time and temperature sensitivity of decomposition. While there was a lack of response of NEP to elevated CO 2 (eCO 2 ) concentrations in the measurements, simulated NEP responded positively to eCO 2 concentrations in most models, due to the positive responses of simulated net primary production. Our study used one case study in Minnesota peatland to demonstrate that the sources of across‐model spreads in simulating transient C dynamics can be precisely traced to model structures and parameters, regardless of their complexity, given the protocol that all the matrix models were driven by the same gross primary production and environmental variables.

Hou, Enqing↗

Predicting Short-Term Deformation in the Central Valley Using Machine Learning

Land subsidence caused by excessive groundwater pumping in Central Valley, California, is a major issue that has several negative impacts such as reduced aquifer storage and damaged infrastructures which, in turn, produce an economic loss due to the high reliance on crop production. This is why it is of utmost importance to routinely monitor and assess the surface deformation occurring. Two main goals that this paper attempts to accomplish are deformation characterization and deformation prediction. The first goal is realized through the use of Principal Component Analysis (PCA) applied to a series of Interferomtric Synthetic Aperture Radar (InSAR) images that produces eigenimages displaying the key characteristics of the subsidence. Water storage changes are also directly analyzed by the use of data from the Gravity Recovery and Climate Experiment (GRACE) twin satellites and the Global Land Data Assimilation System (GLDAS). The second goal is accomplished by building a Long Short-Term Memory (LSTM) model to predict short-term deformation after developing an InSAR time series using LiCSBAS, an open-source InSAR time series package. The model is applied to the city of Madera and produces better results than a baseline averaging model and a one dimensional convolutional neural network (CNN) based on a mean squared error metric showing the effectiveness of machine learning in deformation prediction as well as the potential for incorporation in hazard mitigation models. The model results can directly aid policy makers in determining the appropriate rate of groundwater withdrawal while maintaining the safety and well-being of the population as well as the aquifers’ integrity.

58 GEOSCIENCES↗

Studies in astronomical time series analysis. I - Modeling random processes in the time domain

Several random process models in the time domain are defined and discussed. Attention is given to the moving average model, the autoregressive model, and relationships between and combinations of these models. Consideration is then given to methods for investigating pulse structure, procedures of model construction, computational methods, and numerical experiments. A FORTRAN algorithm of time series analysis has been developed which is relatively stable numerically. Results of test cases are given to study the effect of adding noise and of different distributions for the pulse amplitudes. A preliminary analysis of the light curve of the quasar 3C 272 is considered as an example.

Scargle, J. D.↗

Experimental Heat Transfer and Bulk Air Temperature Measurements for a Multipass Internal Cooling Model with Ribs and Bleed

An experimental study was made to obtain heat transfer and air temperature data for a simple 3-leg serpentine test section that simulates a turbine blade internal cooling passage with trip strips and bleed holes. The objectives were to investigate the interaction of ribs and various bleed conditions on internal cooling and to gain a better understanding of bulk air temperature in an internal passage. Steady state heat transfer measurements were obtained using a transient technique with thermochromic liquid crystals. Trip strips were attached to one wall of the test section and were located either between or near the bleed holes. The bleed holes, used for film cooling, were metered to simulate the effect of external pressure on the turbine blade. Heat transfer enhancement was found to be greater for ribs near bleed holes compared to ribs between holes, and both configurations were affected slightly by bleed rates upstream. Air temperature measurements were taken at discreet locations along one leg of the model. Average bulk air temperatures were found to remain fairly constant along one leg of the model.

Thurman, Douglas↗

Experimental Heat Transfer and Bulk Air Temperature Measurements for a Multipass Internal Cooling Model with Ribs and Bleed

An experimental study was made to obtain heat transfer and air temperature data for a simple three-leg serpentine test section that simulates a turbine blade internal cooling passage with trip strips and bleed holes. The objectives were to investigate the interaction of ribs and various bleed conditions on internal cooling and to gain a better understanding of bulk air temperature in an internal passage. Steady-state heat transfer measurements were obtained using a transient technique with thermochromic liquid crystals. Trip strips were attached to one wall of the test section and were located either between or near the bleed holes. The bleed holes, used for film cooling, were metered to simulate the effect of external pressure on the turbine blade. Heat transfer enhancement was found to be greater for ribs near bleed holes compared to ribs between holes, and both configurations were affected slightly by bleed rates upstream. Air temperature measurements were taken at discrete locations along one leg of the model. Average bulk air temperatures were found to remain fairly constant along one leg of the model.

Thurman, Douglas↗

A note on the diurnal averaging of aeronomical models

An approximate technique for diurnally time-averaging atmospheric photochemical-dynamical models which eliminates the need for a detailed numerical resolution of sunrise and sunset transitions is developed. The scheme is equivalent to scaling certain chemical rate constants and photodissociation coefficients by appropriate aeronomical factors. To calculate the scaling factors, diurnal variations are parameterized with a step-function behavior, assuming that each species has a constant day-time and night-time concentration whose ratio can be determined by analyzing the chemical interactions occurring after sunset. The solution accounts for the effects of night-time reactions on the 24 h average values of species abundances, and on the average daily rates of the catalytic processes consuming ozone in the stratosphere. The accuracy of the technique is demonstrated by comparing its predictions to those of a full diurnal simulation; typically, the precision is better than 10%. By contrast, it is shown that the use of some other well-known computational schemes can result in significantly larger predictive errors.

Turco, R. P.↗

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

Abstract For high-throughput screening of materials for heterogeneous catalysis, scaling relations provides an efficient scheme to estimate the chemisorption energies of hydrogenated species. However, conditioning on a single descriptor ignores the model uncertainty and leads to suboptimal prediction of the chemisorption energy. In this article, we extend the single descriptor linear scaling relation to a multi-descriptor linear regression models to leverage the correlation between adsorption energy of any two pair of adsorbates. With a large dataset, we use Bayesian Information Criteria (BIC) as the model evidence to select the best linear regression model. Furthermore, Gaussian Process Regression (GPR) based on the meaningful convolution of physical properties of the metal-adsorbate complex can be used to predict the baseline residual of the selected model. This integrated Bayesian model selection and Gaussian process regression, dubbed as residual learning, can achieve performance comparable to standard DFT error (0.1 eV) for most adsorbate system. For sparse and small datasets, we propose an ad hoc Bayesian Model Averaging (BMA) approach to make a robust prediction. With this Bayesian framework, we significantly reduce the model uncertainty and improve the prediction accuracy. The possibilities of the framework for high-throughput catalytic materials exploration in a realistic setting is illustrated using large and small sets of both dense and sparse simulated dataset generated from a public database of bimetallic alloys available in Catalysis-Hub.org.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗