A computational model for molten corium spreading and solidification
Not Available
Kucala, Alec (ORCID:0000000160502166)↗
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Hammett neural networks: prediction of frontier orbital energies of tungsten–benzylidyne photoredox complexes
The successful application of Hammett parameters as input features for regressive machine learning models is demonstrated and applied to predict energies of frontier orbitals of highly reducing tungsten–benzylidyne complexes of the form W($\equiv$]CArR)L 4 X. Using a reference molecular framework and the meta- and para-substituent Hammett parameters of the ligands, the models predict energies of frontier orbitals that correlate with redox potentials. The regressive models capture the multivariate character of electron-donating trends as influenced by multiple substituents even for non-aryl ligands, harnessing the breadth of Hammett parameters in a generalized model. We find a tungsten catalyst with tetramethylethylenediamine (tmeda) equatorial ligands and axial methoxyl substituents that should attract significant experimental interest since it is predicted to be highly reducing when photoactivated with visible light. The utilization of Hammett parameters in this study presents a generalizable and compact representation for exploring the effects of ligand substitutions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Regional Analysis of Building Distributed Energy Costs and CO2 Abatement: A U.S. - China Comparison
The following paper conducts a regional analysis of the U.S. and Chinese buildings? potential for adopting Distributed Energy Resources (DER). The expected economics of DER in 2020-2025 is modeled for a commercial and a multi-family residential building in different climate zones. The optimal building energy economic performance is calculated using the Distributed Energy Resources Customer Adoption Model (DER CAM) which minimizes building energy costs for a typical reference year of operation. Several DER such as combined heat and power (CHP) units, photovoltaics, and battery storage are considered. The results indicate DER have economic and environmental competitiveness potential, especially for commercial buildings in hot and cold climates of both countries. In the U.S., the average expected energy cost savings in commercial buildings from DER CAM?s suggested investments is 17percent, while in Chinese buildings is 12percent. The electricity tariffs structure and prices along with the cost of natural gas, represent important factors in determining adoption of DER, more so than climate. High energy pricing spark spreads lead to increased economic attractiveness of DER. The average emissions reduction in commercial buildings is 19percent in the U.S. as a result of significant investments in PV, whereas in China, it is 20percent and driven by investments in CHP. Keywords: Building Modeling and Simulation, Distributed Energy Resources (DER), Energy Efficiency, Combined Heat and Power (CHP), CO2 emissions 1. Introduction The transition from a centralized and fossil-based energy paradigm towards the decentralization of energy supply and distribution has been a major subject of research over the past two decades. Various concerns have brought the traditional model into question; namely its environmental footprint, its structural inflexibility and inefficiency, and more recently, its inability to maintain acceptable reliability of supply. Under such a troubled setting, distributed energy resources (DER) comprising of small, modular, electrical renewable or fossil-based electricity generation units placed at or near the point of energy consumption, has gained much attention as a viable alternative or addition to the current energy system. In 2010, China consumed about 30percent of its primary energy in the buildings sector, leading the country to pay great attention to DER development and its applications in buildings. During the 11th Five Year Plan (FYP), China has implemented 371 renewable energy building demonstration projects, and 210 photovoltaics (PV) building integration projects. At the end of the 12th FYP, China is targeting renewable energy to provide 10percent of total building energy, and to save 30 metric tons of CO2 equivalents (mtce) of energy with building integrated renewables. China is also planning to implement one thousand natural gas-based distributed cogeneration demonstration projects with energy utilization rates over 70percent in the 12th FYP. All these policy targets require significant DER systems development for building applications. China?s fast urbanization makes building energy efficiency a crucial economic issue; however, only limited studies have been done that examine how to design and select suitable building energy technologies in its different regions. In the U.S., buildings consumed 40percent of the total primary energy in 2010 [1] and it is estimated that about 14 billion m2 of floor space of the existing building stock will be remodeled over the next 30 years. Most building?s renovation work has been on building envelope, lighting and HVAC systems. Although interest has emerged, less attention is being paid to DER for buildings. This context has created opportunities for research, development and progressive deployment of DER, due to its potential to combine the production of power and heat (CHP) near the point of consumption and delivering multiple benefits to customers, such as cost
25 ENERGY STORAGE↗
Implementation of a pressure correction term in the CTF sub-channel code
CTF [1] is a modernized and improved version of the legacy subchannel code, COBRA-TF [2], that is being jointly developed and maintained by Oak Ridge National Laboratory (ORNL) and North Carolina State University. The code was adopted by ORNL for use in the Consortium for Advanced Simulation of Light Water Reactors (CASL) in 2012 for aiding in addressing CASL challenge problems. Since that time, activities related to CTF have included implementing software quality assurance measures, implementing new features and models, performing validation and verification testing, establishing and supporting a CTF User Group, and developing the code for use in coupled applications [3, 4, 5]. CTF is applicable to single- and two-phase flows in light water reactor geometries at normal and accident operating conditions. The two-phase flow model consists of the six-equation two-phase flow model [6] augmented by equations for the droplet field and also includes appropriate source terms. This work focuses on the numerical stability of the six-equation two-phase flow model and is part of a recent eort to improve CTF capabilities for simulating flows in boiling nuclear reactors (BWRs). As it is of common knowledge among the thermodynamic community, the six-equation two-phase flow model is not strongly hyperbolic, meaning some of its eigenvalues are either not real or not distinct [7]. In a Cauchy sense and for an initial-value problem, strong hyperbolicity was found to be equivalent to well-posedness which ensures uniqueness of the solution in the space-time used. This concept is also of importance when designing high-order numerical methods and also when implementing boundary conditions that rely on real eigenvalues such as Riemann solvers. A tremendous amount of research is available in the literature on how to hyperbolize the six-equation two-phase flow model by adding ad hoc terms to the system of equations often referred to as virtual mass or interfacial pressure correction term. From a mathematical prospective, the main idea driving this approach is to add terms to the phasic momentum equation containing first-order partial derivatives of the unknowns to modify the Jacobian matrix and thus canceling the imaginary part of the eigenvalues.For this work it was chosen to implement a interfacial pressure correction (IPC) term on the same model as what was done for the CATHARE system code [8], that allows to recover a two-pressure formulation. In the following, the six-equation two-phase flow model is recalled along with the IPC term and its influence on the eigenvalues. Then, numerical results and convergence studies are presented for a water-faucet problem [9] at a pressure of 10 bar. Finally, conclusions and future work are addressed.
Delchini, Marco↗
H2OI95: A Stand-Alone Fortran Code for Evaluating the IAPWS-95 Equation-of-State Model for Water
H2OI95 is a stand-alone Fortran code for evaluating the IAPWS-95 equation-of-state model (Wagner and Pruss, 2002) for the thermodynamic properties of water. It further evaluates the corresponding thermochemical properties of water consistent with the CODATA recommendations (Cox et al., 1989). The IAPWS-95 model is based on a model equation for the dimensionless Helmholtz energy for which the primary variables are the inverse reduced temperature and reduced density. Here is the absolute temperature (K), is density (kg/m3), and the subscript refers to the critical point of water (647.096 K and 22.064 MPa pressure in this model, for which is 322 kg/m3). The code solves four basic types of problems, distinguished by the specified inputs: 1, Temperature (K) and density (kg/m3) or reduced density 2. Temperature (K) and pressure (MPa). 3. Temperature (K) on the saturation (liquid-vapor equilibrium) curve 4. Pressure (MPa) on the saturation curve Each type of problem is run using a corresponding input (text) file. All but the first type of problem require iteration. For example, to solve for desired temperature and pressure, the reduced density must be adjusted to give the desired pressure. Iteration is accomplished using the Newton-Raphson method, though the secant method is also used in solving the fourth type of problem. H2OI95 has been used to conduct numerical studies of convergence and the problem of multiple numerical solutions, only some of which correspond to valid results. Obtaining valid results depends mainly on appropriate choice of starting values. The default values in H2OI95 appear to consistently lead to generally desired results. With modification (not addressed here), H2OI95 can be used to support SUPCRT92 (Johnson et al., 1992) and similar codes that compute chemical thermodynamic properties of species and reactions over a wide range of temperature and pressure (273.16-1273K and 0-1000 MPa).
Wolery, ThomasJ.↗
Integrated energy-water-land nexus planning to guide national policy: an example from Uruguay
Despite broad consensus on the benefits of a nexus approach to multi-sector planning, actual implementation in government and other decision-making institutions is still rare. This study presents an approach to conducting integrated energy-water-land (EWL) planning, using Uruguay as an example. This stakeholder-driven study focuses on assessing the EWL nexus implications of actual planned policies aimed at strengthening three of Uruguay's key exports (beef, soy, and rice), which account for more than 40% of total national export revenue. Five scenarios are analyzed in the study: a reference scenario, a climate impacts scenario, and three policy scenarios. The three policy scenarios include measures such as increasing the intensity of beef production while simultaneously decreasing emissions, increasing irrigated soybean production, and improving rice yields. This study supplements previous sector-specific planning efforts in Uruguay by conducting the first stakeholder-driven integrated multi-sector assessment of planned policies in Uruguay using a suite of integrated modeling tools. Key insights from the study are: as compared to a reference scenario, improving beef productivity could lead to cropland expansion (+30%) and significant indirect increases in water requirements (+20%); improving rice yields could lead to increases in total emissions (+3%), which may partially offset emissions reductions from other policies; expanding irrigated soy could have the least EWL impacts amongst the policies studied; and climate-driven changes could have significantly less impact on EWL systems as compared to human actions. The generalizable insights derived from this analysis are readily applicable to other countries facing similar multi-sector planning challenges. In particular, the study's results reinforce the fact that policies often have multi-sector consequences, and thus policies can impact one another's efficacy. Thus, policy design and implementation can benefit from coordination across sectors and decision-making institutions.
54 ENVIRONMENTAL SCIENCES↗
Code Validation of SAM Using Forced and Natural Circulation Data from NACIE-UP Benchmark
Heavy liquid metals (HLMs) are promising candidates as coolants of Generation IV fast reactors due to their thermophysical properties. In the last decade, experimental work has been proposed as part of research and development efforts to develop such systems. In this context, researchers from the Brasimone Research Center have conducted many experiments using the Natural Circulation Experiment Upgrade (NACIE-UP) facility to study the thermofluid dynamic behavior of HLMs in rod bundle configurations with or without wire wrappers. This facility consists of a rectangular loop operated with lead-bismuth eutectic. Sensors across the loop monitor relevant parameters, i.e. temperatures, heat transfer, and flow conditions. Here, in the present work, we carefully select published data from NACIE-UP to validate the System Analysis Module (SAM), a modern system analysis code developed at Argonne National Laboratory. We developed one SAM model using specifications of the facility geometry and materials existing in relevant papers and reports. On top of that, these references provided the boundary conditions for simulating natural circulation and forced convection experiments in either steady or transient conditions. The SAM model simulates five test cases with diverse operating conditions. Ultimately, the code is proven to predict temperatures and mass flow rates that closely match the experiments. The discrepancies between numerical predictions and diverse transients are limited to a few degrees Celsius, showcasing that SAM is well suited for analyzing nuclear systems relying on HLM coolants.
advanced reactors↗
Suggested reference values for regional blood volumes in children and adolescents
Estimates of regional blood volumes (BVs) in humans are needed in dosimetric models of radionuclides and radiopharmaceuticals that decay in the circulation to a significant extent. These values are also needed to refine models of tissue elemental composition in computational human phantoms of both patients and exposed members of the general public. The International Commission on Radiological Protection (ICRP) in its Publication 89 provides reference values for total blood content in the full series of their reference individuals, to include the male and female newborn, 1 year-old, 5 year-old, 10 year-old, 15 year-old, and adult. Furthermore, Publication 89 provides reference values for the percentage distribution of total blood volume in 27 different blood-filled organs and tissues of the reference adult male and adult female. However, no similar distribution values are provided for non-adults. The goal of the present paper is to present a volumetric scaling methodology to derive these values for the same organs and tissues at ages younger than the reference adult. Finally, literature data on organ-specific vascular growth in the brain, kidneys, and skeletal tissues are also considered.
60 APPLIED LIFE SCIENCES↗
Decay curve analysis for data error quantification in time-domain induced polarization imaging
In recent years, the time-domain induced polarization (TDIP) imaging technique has emerged as a suitable method for the characterization and the monitoring of hydrogeologic and biogeochemical processes. However, one of the major challenges refers to the resolution of the electrical images. Hence, various studies have stressed the importance of data processing, error characterization, and the deployment of adequate inversion schemes. A widely accepted method to assess data error in electrical imaging relies on the analysis of the discrepancy between normal and reciprocal measurements. Nevertheless, the collection of reciprocals doubles the acquisition time and is only viable for a limited subset of commonly used electrode configurations (e.g., dipole-dipole [DD]). To overcome these limitations, we have developed a new methodology to quantify the data error in TDIP imaging, which is entirely based on the analysis of the recorded IP decay curve and does not require recollection of data (e.g., reciprocals). The first two steps of the methodology assess the general characteristics of the decay curves and the spatial consistency of the measurements for the detection and removal of outliers. In the third and fourth steps, we quantify the deviation of the measured decay curves from a smooth model for the estimation of random error of the total chargeability and transfer resistance measurement. The error models and imaging results obtained from this methodology - in the following referred to as "decay curve analysis" - are compared with those obtained following a conventional normal-reciprocal analysis revealing consistent results. As a result, we determine the applicability of our methodology with real field data collected at the floodplain scale (approximately 12 ha) using multiple gradient and DD configurations.
58 GEOSCIENCES↗
Dielectric Properties of Organic Solvents in an Electric Field
The effect of an external electric field ( E ) on the dielectric constant (ε) of several pure solvents [propylene carbonate (PC), ethylene carbonate (EC), acetonitrile (MeCN), and dimethyl carbonate (DMC)] and for several EC/DMC mixtures is explored using classical molecular dynamics simulation. Force fields were chosen that accurately predict the density and zero-field dielectric constant with respect to experiment. The simulation results for ε( E ) for field strengths up to 0.4 V/Å are calculated and fit to the Booth model, which is a standard functional form for the dependence of the dielectric constant on electric field. For PC and DMC, the Booth model gives an excellent representation of the data at all electric fields studied. For EC and MeCN, the Booth model works well at lower field strengths (up to 0.15 and 0.2 V/Å, respectively), but at the higher electric fields, these systems are observed to crystallize, a phenomenon referred to as electrofreezing . In conclusion, this work will provide useful input data for the continuum modeling of devices, such as electric double-layer capacitors, that utilize organic electrolyte solvents.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
What is the effect of LiDAR-derived DEM resolution on large-scale watershed model results?
This paper examines the effect of raster cell size on hydrographic feature extraction and hydrological modeling using LiDAR derived DEMs. LiDAR datasets for three experimental watersheds were converted to DEMs at various cell sizes. Watershed boundaries and stream networks were delineated from each DEM and were compared to reference data. Hydrological simulations were conducted and the outputs were compared. Smaller cell size DEMs consistently resulted in less difference between DEM-delineated features and reference data. However, minor differences been found between streamflow simulations resulted for a lumped watershed model run at daily simulations aggregated at an annual average. These findings indicate that while higher resolution DEM grids may result in more accurate representation of terrain characteristics, such variations do not necessarily improve watershed scale simulation modeling. Hence the additional expense of generating high resolution DEM's for the purpose of watershed modeling at daily or longer time steps may not be warranted.
99 GENERAL AND MISCELLANEOUS↗
Sci-Sat AM: Radiation Dosimetry and Practical Therapy Solutions - 06: Investigation of an absorbed dose to water formalism for a miniature low-energy x-ray source
Purpose: We present a formalism for calculating the absorbed dose to water from a miniature x-ray source (The INTRABEAM system, Carl Zeiss), using a parallel-plate ionization chamber calibrated in terms of air-kerma. Monte Carlo calculations were performed to derive a chamber conversion factor (C{sub Q}) from reference air-kerma to dose to water for the INTRABEAM. C{sub Q} was investigated as a function of depth in water, and compared with the manufacturer’s reported value. The effect of chamber air cavity dimension tolerance was also investigated. Methods: Air-kerma (A{sub k}) from a reference beam was calculated using the EGSnrc user code cavity. Using egs-chamber, a model of a PTW 34013 parallel-plate ionization chamber was created according to manufacturer specifications. The dose to the chamber air cavity (D{sub gas}) was simulated both in-air (with reference beam) and in-water (with INTRABEAM source). Dose to a small water voxel (D{sub w}) was also calculated. C{sub Q} was derived from these quantities. Results: C{sub Q} was found to vary by up to 15% (1.30 vs 1.11) between chamber dimension extremes. The agreement between chamber C{sub Q} was found to improve with increasing depth in water. However, in all cases investigated, C{sub Q} was larger than the manufacturer reported value of 1.054. Conclusions: Our results show that cavity dimension tolerance has a significant effect on C{sub Q}, with differences as large as 15%. In all cases considered, C{sub Q} was found to be larger than the reported value of 1.054. This suggests that the recommended calculation underestimates the dose to water.
60 APPLIED LIFE SCIENCES↗
Validation of the Community Land Model Version 5 over the Contiguous United States (CONUS) using in-situ and remote sensing datasets
The Community Land Model (CLM) is an effective tool to simulate the biophysical and biogeochemical processes and their interactions with the atmosphere. Although CLM Version 5 (CLM5) constitutes various updates in these processes, its performance in simulating energy, water and carbon cycles over the Contiguous United States (CONUS) at scales which land surface changes and hydrometeorological and hydroclimatological applications are more locally relevant is yet to be assessed. In this study, we conducted three simulations at 0.125? during 1979-2018 over the CONUS using different configurations of CLM, namely CLM5-biogeochemistry (CLM5BGC), CLM4.5BGC, and CLM5-satellite phenology (CLM5SP). We validated and compared their simulations against multiple remote-sensed and in-situ datasets. Overall, the parametric and structural updates (e.g., carbon cost for nitrogen uptake, variable soil thickness, dry surface layer) in CLM5 improve its ability in capturing terrestrial biogeochemical dynamics. The low evapotranspiration in CLM5BGC is associated with biases in simulating vegetation phenological characteristics rather than soil water limitations. The mismatch between CLM5BGC-simulated peak leaf area index and reference data can be attributed to CLM5BGC's inability in simulating phenology of trees and grasses. The differences between CLM-simulated irrigation and reference estimates can be attributed to differences between processes represented in models and in reality, and uncertainties in input and validation datasets. Evaluation against observations at small catchments suggest that hydrologic parameters needed to be calibrated to improve simulations of runoff, especially subsurface runoff. Additional efforts are needed to incorporate spatially-distributed plant phenology and physiology parameters and regional-specific agricultural management practices (e.g., planting, harvest).
54 ENVIRONMENTAL SCIENCES↗
Effect of electrode rinse solutions on the electrodialysis of concentrated salts
The data presented indicate that modest attention to the chemistry of the electrode rinse solution can yield as much as 56% improvement in process efficiency. When operating electrodialysis (ED) with salt concentrations greater than 10,000 mg/l (as NaCl) the amperage can be relatively high even at low voltages. To maximize the overall rate of ion transport from diluate to concentrate, there is a need to minimize resistances in the electrode cells since these can represent as much as 30% of the total resistances in the entire process and in this particular ED unit, represented resistance roughly equivalent to that within the membrane stack. This work describes the performance of a 10-cell pair, 200 cm 2 (0.02 m 2 ) per membrane, pilot ED unit operated in batch mode at 5 V potential. The feedstock to the stack was varied from 0.5% to 6% NaCl. Results from Volt-amp profiles (2.0–15 V) were used as the rationale for choosing the preferred electrode rinse solution, 90 g/l (kg/m 3 ) disodium sulfate at pH 12.5. The recommended solution of 30 g/l (kg/m 3 ) disodium sulfate at neutral pH was tested against stronger solutions (60, 90, and 120 g/l (kg/m 3 ) disodium sulfate) at neutral pH and with 1 g/l (kg/m 3 ) sodium hydroxide added to yield solutions at pH 12.5. There were stark differences in the performance of the ED unit between the solutions at pH 7 and those at pH 12.5. The slopes of the Volt-amp profiles improved indicating less resistance to ion flow at pH 12.5. Most of the difference can be attributed to the greater conductivity of sodium hydroxide compared to disodium sulfate, where even a modest addition of 1 g/l (kg/m 3 ) sodium hydroxide increased the conductivity of the solution between 8 and 20% depending on the concentration of disodium sulfate. Most notably, the initiation voltage was 2.39 ± 0.08 V with solutions at pH 7 and 1.99 V ± 0.04 V when the rinse solutions were around pH 12.5, a difference of around 0.42 V. Since the full batch runs were performed at 5.0 V, this 0.42 V differential represented a loss of 8% in process efficiency. A series of tests showed a shift in initiation voltage occurred between pH 11.5 and 12.5. Nernst equations for water electrolysis are coupled with a simple flux model that estimates the concentration of hydroxide and hydronium ions at the electrode surfaces. This model indicates that the potential demanded by the electrodes is directly linked to the current. Furthermore, there is a steep drop in the potential demanded by the anode when there is sufficient hydroxide available to generate oxygen from hydroxide as opposed to generation from water. The voltage demand is minimal at pH 12.5 and reflective of the reference standard voltage (just over 1.23 V predicted at 0.1 amps). However, the flux model predicts that the voltage demanded by the electrodes at pH 7 is 1.61 V at 0.1 amps (the lowest amperage measurable with the power pack). In conclusion, comparing this result to the reference standard (E 0 = -1.23 V) yields a satisfactory explanation for the observed difference below reference standard of 0.42 V.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A generalized poroelastic model using FEniCS with insights into the Noordbergum effect
Not Available
Haagenson, Ryan↗
A linear, separable two-parameter model for dual energy CT imaging of proton stopping power computation
Purpose: To evaluate the accuracy and robustness of a simple, linear, separable, two-parameter model (basis vector model, BVM) in mapping proton stopping powers via dual energy computed tomography (DECT) imaging. Methods: The BVM assumes that photon cross sections (attenuation coefficients) of unknown materials are linear combinations of the corresponding radiological quantities of dissimilar basis substances (i.e., polystyrene, CaCl{sub 2} aqueous solution, and water). The authors have extended this approach to the estimation of electron density and mean excitation energy, which are required parameters for computing proton stopping powers via the Bethe–Bloch equation. The authors compared the stopping power estimation accuracy of the BVM with that of a nonlinear, nonseparable photon cross section Torikoshi parametric fit model (VCU tPFM) as implemented by the authors and by Yang et al. [“Theoretical variance analysis of single- and dual-energy computed tomography methods for calculating proton stopping power ratios of biological tissues,” Phys. Med. Biol. 55, 1343–1362 (2010)]. Using an idealized monoenergetic DECT imaging model, proton ranges estimated by the BVM, VCU tPFM, and Yang tPFM were compared to International Commission on Radiation Units and Measurements (ICRU) published reference values. The robustness of the stopping power prediction accuracy of tissue composition variations was assessed for both of the BVM and VCU tPFM. The sensitivity of accuracy to CT image uncertainty was also evaluated. Results: Based on the authors’ idealized, error-free DECT imaging model, the root-mean-square error of BVM proton stopping power estimation for 175 MeV protons relative to ICRU reference values for 34 ICRU standard tissues is 0.20%, compared to 0.23% and 0.68% for the Yang and VCU tPFM models, respectively. The range estimation errors were less than 1 mm for the BVM and Yang tPFM models, respectively. The BVM estimation accuracy is not dependent on tissue type and proton energy range. The BVM is slightly more vulnerable to CT image intensity uncertainties than the tPFM models. Both the BVM and tPFM prediction accuracies were robust to uncertainties of tissue composition and independent of the choice of reference values. This reported accuracy does not include the impacts of I-value uncertainties and imaging artifacts and may not be achievable on current clinical CT scanners. Conclusions: The proton stopping power estimation accuracy of the proposed linear, separable BVM model is comparable to or better than that of the nonseparable tPFM models proposed by other groups. In contrast to the tPFM, the BVM does not require an iterative solving for effective atomic number and electron density at every voxel; this improves the computational efficiency of DECT imaging when iterative, model-based image reconstruction algorithms are used to minimize noise and systematic imaging artifacts of CT images.
61 RADIATION PROTECTION AND DOSIMETRY↗
End-Use Savings Shapes Measure Documentation: Electric Cooking Equipment
Building on the successfully completed effort to calibrate and validate the U.S. Department of Energy’s ResStock™ and ComStock™ models over the past three years, the objective of this work is to produce national datasets that empower analysts working for federal, state, utility, city, and manufacturer stakeholders to answer a broad range of analysis questions. The goal of this work is to develop energy efficiency, electrification, and demand flexibility end-use load shapes (electricity, gas, propane, or fuel oil) that cover most of the high-impact, market-ready (or nearly market-ready) measures. “Measures” refers to energy efficiency variables that can be applied to buildings during modeling.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Cluster Expansion Analysis of Atomic Order in Li-Ion Battery Cathode Material LiCo y Ni 1-y O 2
A modified cluster-expansion treatment was developed recently to analyze atomic order in LiCo y Ni 1-y O 2 , a model cathode material for Li-ion batteries. In this treatment, referred to as a “spin-atom” cluster expansion, the occupant of a lattice site is identified by its spin state as well as its atomic species. Further, Effective Cluster Interaction (ECI) coefficients are derived from a large training data set (i.e., the set of atomic arrangements for which DFT calculations are performed) which is filtered by an anomaly detection algorithm to eliminate poorly converged DFT calculations. The cluster expansion incorporates Li-Ni (LN) exchange as well as intralayer Co-Ni (CN) exchange. Monte Carlo simulations based on the cluster expansion were applied to the Ni-rich part of the phase diagram. The simulations predict a miscibility gap between y = 0.05 and y = 0.65.
25 ENERGY STORAGE↗