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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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At least 811 records · Page 45

Safety Risk Reliability Model Library

SR2ML is a software package which contains a set of safety and reliability models designed to be interfaced with the INL developed RAVEN code. These models can be employed to perform both static and dynamic system risk analysis and determine risk importance of specific elements of the considered system. Two classes of reliability models have been developed; the first class includes all classical reliability models (Fault-Trees, Event-Trees, Markov models and Reliability Block Diagrams) which have been extended to deal not only with Boolean logic values but also time dependent values. The second class includes several components aging models. Models of these two classes are designed to be included in a RAVEN ensemble model to perform time dependent system reliability analysis (dynamic analysis). Similarly, these models can be interfaced with system analysis codes to determine failure time of systems and evaluate accident progression (static analysis).

Wang, Congjian↗

Results from a multi-laboratory ocean metaproteomic intercomparison: effects of LC-MS acquisition and data analysis procedures

Metaproteomics is an increasingly popular methodology that provides information regarding the metabolic functions of specific microbial taxa and has potential for contributing to ocean ecology and biogeochemical studies. A blinded multi-laboratory intercomparison was conducted to assess comparability and reproducibility of taxonomic and functional results and their sensitivity to methodological variables. Euphotic zone samples from the Bermuda Atlantic Time-series Study (BATS) in the North Atlantic Ocean collected by in situ pumps and the autonomous underwater vehicle (AUV) Clio were distributed with a paired metagenome, and one-dimensional (1D) liquid chromatographic data-dependent acquisition mass spectrometry analysis was stipulated. Analysis of mass spectra from seven laboratories through a common bioinformatic pipeline identified a shared set of 1056 proteins from 1395 shared peptide constituents. Quantitative analyses showed good reproducibility: pairwise regressions of spectral counts between laboratories yielded R 2 values averaged 0.62±0.11, and a Sørensen similarity analysis of the top 1000 proteins revealed 70 %–80 % similarity between laboratory groups. Taxonomic and functional assignments showed good coherence between technical replicates and different laboratories. A bioinformatic intercomparison study, involving 10 laboratories using eight software packages, successfully identified thousands of peptides within the complex metaproteomic datasets, demonstrating the utility of these software tools for ocean metaproteomic research. Lessons learned and potential improvements in methods were described. Future efforts could examine reproducibility in deeper metaproteomes, examine accuracy in targeted absolute quantitation analyses, and develop standards for data output formats to improve data interoperability. Together, these results demonstrate the reproducibility of metaproteomic analyses and their suitability for microbial oceanography research, including integration into global-scale ocean surveys and ocean biogeochemical models.

59 BASIC BIOLOGICAL SCIENCES↗

An LCA model for waste incineration enhanced with new technologies for metal recovery and application to the case of Switzerland

Highlights: • An enhanced process-based LCA model for MSWI is featured and applied in case study. • LCA modeling of recent technological developments for metal recovery from fly ash. • Net release from Swiss MSWI 133 kg CO{sub 2}-eq/tonne waste from attributional LCA perspective. • Net savings from a consequential LCA perspective reach up to 303 kg CO{sub 2}-eq/tonne waste. • Impacts according to ReCiPe and CExD show similar pattern to climate change. - Abstract: A process model of municipal solid waste incinerators (MSWIs) and new technologies for metal recovery from combustion residues was developed. The environmental impact is modeled as a function of waste composition as well as waste treatment and material recovery technologies. The model includes combustion with a grate incinerator, several flue gas treatment technologies, electricity and steam production from waste heat recovery, metal recovery from slag and fly ash, and landfilling of residues and can be tailored to specific plants and sites (software tools can be downloaded free of charge). Application of the model to Switzerland shows that the treatment of one tonne of municipal solid waste results on average in 425 kg CO{sub 2}-eq. generated in the incineration process, and 54 kg CO{sub 2}-eq. accrue in upstream processes such as waste transport and the production of operating materials. Downstream processes, i.e. residue disposal, generates 5 kg CO{sub 2}-eq. Savings from energy recovery are in the range of 67 to 752 kg CO{sub 2}-eq. depending on the assumptions regarding the substituted energy production, while the recovery of metals from slag and fly ash currently results in a net saving of approximately 35 kg CO{sub 2}-eq. A similar impact pattern is observed when assessing the MSWI model for aggregated environmental impacts (ReCiPe) and for non-renewable resource consumption (cumulative exergy demand), except that direct emissions have less and no relevance, respectively, on the total score. The study illustrates that MSWI plants can be an important element of industrial ecology as they provide waste disposal services and can help to close material and energetic cycles.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Coupled Multiphysics Modeling of Lithium-Ion Batteries for Automotive Crashworthiness Applications

Considerable advances have been made in battery safety models, but achieving predictive accuracy across a wide range of conditions continues to be challenging. Interactions between dynamically evolving mechanical, electrical, and thermal state variables make model prediction difficult during mechanical abuse scenarios. In this study, we develop a physics-based modeling approach that allows for choosing between different mechanical and electrochemical models depending on the required level of analysis. We demonstrate the use of this approach to connect cell-level abuse response to electrode-level and particle-level transport phenomena. A pseudo-two-dimensional model and simplified single-particle models are calibrated to electrical-thermal cycling data and applied to mechanically induced short-circuit scenarios to understand how the choice of electrochemical model affects the model prediction under abuse scenarios. These models are implemented using user-defined subroutines on ls-dyna finite element software and can be coupled with existing automotive crash safety models.

analysis and design of components↗

SU-E-T-01: 2-D Characterization of DLG Among All MLC Leaf Pairs

Purpose: The aim of this study is to evaluate the variation of dosimetric leaf-gap (DLG) along the travel path of each MLC leaf pair. This study evaluates whether the spatial variations in DLG could cause dose differences between TPS-calculated and measured dose. Methods: The 6MV DLG values were measured for all leaf pairs in the direction of leaf motion using a 2-D diode array and 0.6cc ion chamber. These measurements were performed on two Varian Linacs, employing the Millennium 120-leaf MLC and a 2-D-DLG variation map was created via in-house software. Several test plans were created with sweeping MLC fields using constant gaps from 2mm to 10mm and corrected for 2-D variation utilizing in-house software. Measurements were performed utilizing the MapCHECK at 5.0cm depth for plans with and without the 2-D DLG correction and compared to the TPS calculated dose via gamma analysis (3%/3mm). Results: The measured DLGs for the middle 40 MLC leaf pairs (0.5cm width) were very similar along the central superior-inferior axis, with maximum variation of 0.2mm. The outer 20 MLC leaf pairs (1.0cm width) have DLG values from 0.32mm (mean) to 0.65mm (maximum) lower than the central leaf-pair, depending on off-axis distance. Gamma pass rates for the 2mm, 4mm, and 6mm sweep plans increased by 23.2%, 28.7%, and 26.0% respectively using the 2-D-DLG correction. The most improved dose points occur in areas modulated by the 1.0cm leaf-pairs. The gamma pass rate for the 10mm sweep plan increased by only 7.7%, indicating that the 2D variation becomes less significant for dynamic plans with larger MLC gaps. Conclusion: Fluences residing significantly off-axis with narrow sweeping gaps may exhibit significant variations from planned dose due to large differences between the true DLG exhibited by the 1.0cm leaf-pairs versus the constant DLG value utilized by the TPS for dose calculation.

60 APPLIED LIFE SCIENCES↗

Fast Emulation of Expensive Simulations using Approximate Gaussian Processes [Slides]

Nuclear Computational Low-Energy Initiative (NUCLEI) collaboration uses Density Functional Theory (DFT) simulations to predict the structure and binding energies of nuclei over a wide range of proton (Z) and neutron (N) numbers. The DFT simulations utilize a particular parameterization of a Skyrme energy density functional called UNEDF1 which depends on 12 free parameters that must be fit to data (M Kortelainen et al 2014). Fitting involves comparing (e.g.) predicted binding energies of nuclei to experimentally measured values. We use only binding energies as observables, but DFT with UNEDF1 will predict structure (shape) observables as well. In this work, assessing the capability of approximate GP emulators to balance emulator accuracy with computational speed to facilitate improved UNEDF1 calibration. Sparse GPs are straightforward to train and accurate. Calibration is not straightforward with MCMC (using MH or HMC/NUTS). We produced reusable software for continuing and building on this work as well as accessing and using Darwin cluster compute resources

97 MATHEMATICS AND COMPUTING↗

Improved open-circuit voltage in Cu(In,Ga)Se{sub 2} solar cells with high work function transparent electrodes

Hydrogenated indium oxide (IOH) is implemented as transparent front contact in Cu(In,Ga)Se{sub 2} (CIGS) solar cells, leading to an open circuit voltage V{sub OC} enhanced by ∼20 mV as compared to reference devices with ZnO:Al (AZO) electrodes. This effect is reproducible in a wide range of contact sheet resistances corresponding to various IOH thicknesses. We present the detailed electrical characterization of glass/Mo/CIGS/CdS/intrinsic ZnO (i-ZnO)/transparent conductive oxide (TCO) with different IOH/AZO ratios in the front TCO contact in order to identify possible reasons for the enhanced V{sub OC}. Temperature and illumination intensity-dependent current-voltage measurements indicate that the dominant recombination path does not change when AZO is replaced by IOH, and it is mainly limited to recombination in the space charge region and at the junction interface of the solar cell. The main finding is that the introduction of even a 5 nm-thin IOH layer at the i-ZnO/TCO interface already results in a step-like increase in V{sub OC}. Two possible explanations are proposed and verified by one-dimensional simulations using the SCAPS software. First, a higher work function of IOH as compared to AZO is simulated to yield an V{sub OC} increase by 21 mV. Second, a lower defect density in the i-ZnO layer as a result of the reduced sputter damage during milder sputter-deposition of IOH can also add to a maximum enhanced V{sub OC} of 25 mV. Our results demonstrate that the proper choice of the front TCO contact can reduce the parasitic recombination and boost the efficiency of CIGS cells with improved corrosion stability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Polarization fraction of Planck Galactic cold clumps and forecasts for the Simons Observatory

ABSTRACT We measure the mean-squared polarization fraction of a sample of 6282 Galactic cold clumps at 353 GHz, consisting of Planck Galactic cold clump (PGCC) catalogue category 1 objects [flux densities measured with signal-to-noise ratio (S/N) > 4]. At 353 GHz, we find the mean-squared polarization fraction, which we define as the mean-squared polarization divided by the mean-squared intensity, to be (4.79 ± 0.44) × 10−4 equation to an $11\, \sigma$ detection of polarization. We test if the polarization fraction depends on the clumps’ physical properties, including flux density, luminosity, Galactic latitude, and physical distance. We see a trend towards increasing polarization fraction with increasing Galactic latitude, but find no evidence that polarization depends on the other tested properties. The Simons Observatory, with angular resolution of order 1 arcmin and noise levels between 22 and $54\, \mu$K−arcmin at high frequencies, will substantially enhance our ability to determine the magnetic field structure in Galactic cold clumps. At $\ge 5\, \sigma$ significance, we predict the Simons Observatory will detect at least ∼12 000 cold clumps in intensity and ∼430 cold clumps in polarization. This number of polarization detections would represent a two orders of magnitude increase over the current Planck results. We also release software that can be used to mask these Galactic cold clumps in other analyses.

79 ASTRONOMY AND ASTROPHYSICS↗

TH-C-BRD-05: Reducing Proton Beam Range Uncertainty with Patient-Specific CT HU to RSP Calibrations Based On Single-Detector Proton Radiography

Purpose: Beam range uncertainty in proton treatment comes primarily from converting the patient's X-ray CT (xCT) dataset to relative stopping power (RSP). Current practices use a single curve for this conversion, produced by a stoichiometric calibration based on tissue composition data for average, healthy, adult humans, but not for the individual in question. Proton radiographs produce water-equivalent path length (WEPL) maps, dependent on the RSP of tissues within the specific patient. This work investigates the use of such WEPL maps to optimize patient-specific calibration curves for reducing beam range uncertainty. Methods: The optimization procedure works on the principle of minimizing the difference between the known WEPL map, obtained from a proton radiograph, and a digitally-reconstructed WEPL map (DRWM) through an RSP dataset, by altering the calibration curve that is used to convert the xCT into an RSP dataset. DRWMs were produced with Plastimatch, an in-house developed software, and an optimization procedure was implemented in Matlab. Tests were made on a range of systems including simulated datasets with computed WEPL maps and phantoms (anthropomorphic and real biological tissue) with WEPL maps measured by single detector proton radiography. Results: For the simulated datasets, the optimizer showed excellent results. It was able to either completely eradicate or significantly reduce the root-mean-square-error (RMSE) in the WEPL for the homogeneous phantoms (to zero for individual materials or from 1.5% to 0.2% for the simultaneous optimization of multiple materials). For the heterogeneous phantom the RMSE was reduced from 1.9% to 0.3%. Conclusion: An optimization procedure has been designed to produce patient-specific calibration curves. Test results on a range of systems with different complexities and sizes have been promising for accurate beam range control in patients. This project was funded equally by the Engineering and Physical Sciences Research Council (UK) and Ion Beam Applications (Louvain-La-Neuve, Belgium)

07 ISOTOPE AND RADIATION SOURCES↗

300_underground robot (final research report)

Recent advancements in mobile robotics have displayed impressive capabilities in traversing and accessing areas that are inaccessible to humans either due to the characteristics of the environment or potential hazards. Furthermore, these advancements within the field of mobile robotics, more specifically uncrewed ground vehicles (UGVs), give the ability to potentially survey, observe, and map these inaccessible areas for humans. However, one of the most challenging areas to implement this technology is underground environments. The main challenge with implementing this technology in underground environments is the dependence on either GPS or RF communication for UGVs to navigate properly. Therefore, in order to properly demonstrate the mapping capabilities of the UGV this challenge must be resolved. The overall goal of this study is to demonstrate the mapping capabilities of a UGV while addressing this challenge and documenting the implementation and testing phase of the robot. The proposed solution to this challenge is to implement a SLAM algorithm onto the main computational device of the UGV utilizing the Robot Operating System (ROS). The algorithm is the open-source software package Slam Toolbox developed by Steve Macenski. Furthermore, the sllidar_ros2 package from Slamtec will be used to gather the lidar data from an A3M1 2D lidar. A separate program will be created to gather odometry information for our UGV robot. All of these software packages will run together in a Docker environment. Through working on this project I have developed a better understanding of the world of robotics/autonomous systems, especially with applications such as navigation and mapping. Furthermore, through this project, I have been given exposure to how research is conducted within a DOE lab setting. As robotics/autonomous systems become more advanced it's important to pursue more avenues of research such as this project as it will ensure the development of our capabilities.

42 ENGINEERING↗

Near Term Reliability and Resilience: Revisiting Resilience Metrics for the Electric Grid

This report presents the metrics employed in the Near-Term Reliability and Resilience (NTRR) project to study the inter-dependencies between electric and natural gas infrastructures, particularly under challenging conditions. These metrics were developed and applied to evaluate the reliability and resilience of the electric grid and natural gas systems in near-term scenarios (within the next 10 years) involving extreme weather events and major supply disruptions. The report defines the metrics, explains how they are calculated, and describes the process by which they are used to evaluate reliability and resilience across simulated scenarios. It also demonstrates how the resilience metrics integrate with other project activities and summarizes the software tools deployed to calculate and visualize the results.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A phononic crystal strip based on silicon for support tether applications in silicon-based MEMS resonators and effects of temperature and dopant on its band gap characteristics

Phononic crystals (PnCs) and n-type doped silicon technique have been widely employed in silicon-based MEMS resonators to obtain high quality factor (Q) as well as temperature-induced frequency stability. For the PnCs, their band gaps play an important role in the acoustic wave propagation. Also, the temperature and dopant doped into silicon can cause the change in its material properties such as elastic constants, Young’s modulus. Therefore, in order to design the simultaneous high Q and frequency stability silicon-based MEMS resonators by two these techniques, a careful design should study effects of temperature and dopant on the band gap characteristics to examine the acoustic wave propagation in the PnC. Based on these, this paper presents (1) a proposed silicon-based PnC strip structure for support tether applications in low frequency silicon-based MEMS resonators, (2) influences of temperature and dopant on band gap characteristics of the PnC strips. The simulation results show that the largest band gap can achieve up to 33.56 at 57.59 MHz and increase 1280.13 % (also increase 131.89 % for ratio of the widest gaps) compared with the counterpart without hole. The band gap properties of the PnC strips is insignificantly effected by temperature and electron doping concentration. Also, the quality factor of two designed length extensional mode MEMS resonators with proposed PnC strip based support tethers is up to 1084.59% and 43846.36% over the same resonators with PnC strip without hole and circled corners, respectively. This theoretical study uses the finite element analysis in COMSOL Multiphysics and MATLAB softwares as simulation tools. This findings provides a background in combination of PnC and dopant techniques for high performance silicon-based MEMS resonators as well as PnC-based MEMS devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Developing an Automated Uncertainty Quantification Tool to Improve Watershed-Scale Predictions of Water and Nutrient Cycling

Managing the flow of water, nutrients, and contaminants in watersheds is vital to addressing pressing issues related to water scarcity, access to clean drinking water, energy production, resilience to natural and anthropogenic perturbations, and ecological restoration. Decisions about the management of watersheds critically depend on the accuracy with which the flow of water and chemicals through the watershed can be predicted by computer models. Prediction uncertainty can be reduced by matching the model to data, which are collected in the field at great expense. The contribution of watershed characterization data to reducing uncertainty of relevant model predictions can be evaluated in a so-called data-worth analysis, which provides transparent, quantitative metrics about a data set’s value for the support of relevant watershed management objectives. To achieve this goal, we developed a software package that implements the data-worth analysis approach for use with state-of-the-art watershed models. The purpose of the proposed data-worth analysis is to help decision-makers allocate resources for watershed characterization such that the uncertainty in model predictions can be significantly reduced, which leads to better, more effective management decisions. At the same time, watershed characterization costs can be reduced. The specific technical objectives of this SBIR/STTR Phase II project were to develop a framework and associated software toolsets that implement the uncertainty quantification and data-worth analysis approach for use with state-of-the-art watershed models. This goal was achieved by (A) developing a user-friendly, robust software package that is accessible to a wide audience, including watershed managers, policy-makers, and public stakeholders; (B) by demonstrating application of the prototype on several use cases that are representative of complex watershed management challenges spanning a range of scales and that consider different open-source, DOE-based codes and other modeling platforms; and (C) by gathering information about the needs and requirements from potential users to help guide future developments, ensuring that the final product will be commercially viable. The developed software consists of a graphical user interface that guides the user through a sequence of analysis steps, supported by toolsets that leverage state-of-the-art computational simulation-optimization capabilities. A prototype of the software runs on multiple platforms (PC, Mac, multi-processor Linux environment), is linked to diverse watershed simulators (e.g., ECOSYS, TOUGH2, TOUGHREACT, Amanzi-ATS), performs multiple analysis tasks (predictive simulations, sensitivity analysis, uncertainty analysis, automatic parameter estimation, and data-worth analysis, multicomponent geothermometry), and is readily extensible to include external simulators and analysis tools. The software is being commercialized and will be continually updated to address user needs.

58 GEOSCIENCES↗

Austin Sustainable and Holistic Integration of Energy Storage and Solar PV [Austin SHINES]. Final Report, Version 2

The Austin SHINES project and solution is a software management platform, for an electric grid with a high penetration of dispersed photovoltaic (PV) solar generation sites, which maintains the traditional power quality and reliability associated with grid service. This project developed and deployed the platform as a Distributed Energy Resource Management System (DERMS), engaging multiple advanced controls, to evaluate operation and optimization of a fleet of diverse DER assets, installed at several locations among Austin Energy’s customers and distribution system. The project also produced a methodology to create a replicable DERMS template, adaptable to other regions and market structures. Last, Austin SHINES aimed to demonstrate the solution’s methodology would enable the DER grid ecosystem to serve load at a technical cost (System Levelized Cost of Electricity, or System LCOE) of less than the U.S. Department of Energy SHINES program metric of $0.14/kWh, in a defined boundary, while enabling a high penetration of distributed PV. Research was categorized in 6 reports (Final Deliverables = FD) listed below, with titles and descriptions indicating which area of understanding was investigated: FD-1: System Levelized Cost of Electricity (System LCOE) Methodology The creation and use of the System LCOE to Serve Load metric that encompasses the holistic, system-level costs and benefits of all resources, and enables them to be evaluated based on their ability to support an efficient and low-cost integrated grid ecosystem. FD-2: Software Platform Product Description The creation of new DER control methodologies deployable within a utility-grade software platform that enable DER's to maximize their benefit within a grid, that is capable of serving load enabling a high penetration of distributed PV generation. FD-3: Optimal Design Methodology Optimal design methodologies for individual DER installations that enable utilities to determine the optimal combinations and sizing for individual DER sites. FD-4: Austin SHINES Ownership and Operation Models for DER System Performance A comparison of multiple DER aggregation and ownership methodologies including direct utility control, third-party aggregator, and autonomous. FD-5: Economic Modeling & Optimization A comparison of multiple DER technology mixes and configurations within the distribution system, providing insight into an optimal blend of technologies that best enable the distribution system to serve load at the lowest cost at high penetrations of solar. FD-6: Fielded Assets Deployed DER assets within the Austin Energy SHINES circuits. Austin SHINES provided an opening for state-of-the-art technology products to be deployed, providing a rich opportunity for improving how each of the products perform as stand-alone products, and in concert with other complementary products. The Austin SHINES project comprised of two key metrics for System LCOE: SystemLCOE_SHINES<$0.14/kWh Modeled ΔSystemLCOE_SHINES/ΔSystemLCOE_Base≥20% at same solar penetration The System LCOE calculation uses the costs of the utility-owned infrastructure as it exists today, the cost of the DERs that exist in the system today, and the cost of the purchase of energy from ERCOT wholesale markets over the course of the calendar year. All costs are on an annualized basis. The capital and operating costs are derived from the rate case, which produces a yearly cost. The net cost of energy and services imported to the system is integrated over the test year, as is the load served and solar penetration. The first metric was easily achieved by every scenario considered. The goal was set when the Department of Energy’s SHINES Funding Opportunity Announcement was written in 2015 and was a more difficult target at the time. Due mostly to rapidly declining costs for DERs and the significant decrease in the Electric Reliability Council of Texas (ERCOT) energy market prices, which results in lower net cost of energy purchases, the System LCOE is well below this target for all scenarios considered. A fleet of DERs can assume different mixtures, each of which serves the load at a different LCOE. The optimal mixture of DERs serves load at the smallest System LCOE. The second metric (hereinafter %delta metric) asks that the holistic DERMS controls reduce the incremental cost above the baseline of going to a high solar penetration future by at least 20% as compared to the case of a DER deployment with no sophisticated controls (autonomous). Many comparison sets were created throughout this project. Physical technology was installed for informing utility engineering and testing several types of operational control schemes, through the DERMS. The types of operational control which were compared for valuation of the System LCOE Metric were: Holistic control = using the full suite of the DERMS platform to decide and optimize how/why the systems operate depending on weather, market, and reliability signal input. Autonomous control = a local mode at the asset site, wherein a schedule operates the asset, with visibility into performance only No control = the baseline for comparing value against the other two types of control The types of ownership control included: Direct Utility control = the utility dispatches a signal to each asset Third-Party Aggregator = a third party aggregates a fleet of assets and the utility dispatches one signal for all Autonomous = a local mode is set for operation at the asset site, wherein a schedule operates the asset, with visibility into performance only The types of control methodologies deployable within a utility-grade software platform included: Utility Peak Load Reduction = Lower transmission cost obligation Day-Ahead Energy Arbitrage = Realize economic value through price differential Real-Time Price Dispatch = Realize economic value from real-time price spikes Voltage support = Reduce losses and increase solar generation Distribution Congestion Management = Increase local grid reliability Demand Charge Reduction = Lower customer bills and realize system benefit The fielded assets deployed for the project were: Utility Scale Kingsbery Energy Storage System: 1.5 MW / 3 MWh Li-Ion battery storage Mueller Energy Storage System: 1.75 MW / 3.2 MWh Li-Ion battery storage, 7 Energy Storage Units (250 kW each) La Loma Community Solar: 2.6 MW Commercial Scale Aggregated storage installations at 3 sites, with existing solar (300+ kW): One 18 kW / 36 kWh Li-Ion battery storage Two 72 kW / 144 kWh Li-Ion battery storage Residential Scale Aggregated storage installations: -Six stationary battery storage systems (10 kWh each) at homes with existing solar -One Electric Vehicle installed as Vehicle-to-Grid (V2G) Utility-Controlled Solar via Smart Inverters at 12 homes Autonomously-Controlled Smart Inverters at 6 homes Over the course of the project, Austin SHINES undertook installing more than 3 MW of distributed battery energy storage, smart PV inverters, a DER control platform, and other enabling technologies utilizing customer and utility locations and aggregation models. All of these resources were to be integrated and optimized at the utility level. DER assets and control methodologies were designed to achieve a credible pathway to a System LCOE for energy delivered to load of $0.14//kWh or less by 2020, while maximizing distributed solar generation and maintaining acceptable standards of power quality. The project also established a template for other regions to follow, to maximize the adoption of distributed solar PV in support of an economic and efficient grid. In total, the Austin SHINES project added value to the DER subject area in each layer of integration. From utility, to commercial to residential scales, the sheer hierarchy of communication and coordination was a significant accomplishment in addition to learnings from what these communications revealed was unique to each. Economically, the most effective method demonstrated was the criticality of planning phases. Contingencies and multiple projection scenarios helped guide the project to deploy optimal design as close as feasible, in real world conditions. The project and reports will serve public benefit by outlining specific areas of DER strategy and installation where many stakeholders and needs can be addressed with improved efficiency. Overall, communities and utilities should use the results to guide the increasing options available for powering the grid with DER, renewables, and carbon considerate energy.

14 SOLAR ENERGY↗

Model-based optimization strategies for direct hydrogenation of carbon dioxide to dimethyl ether

Here, this study discusses model-based optimization strategies for CO 2 hydrogenation to dimethyl ether (DME) over aCuZnZr (CZZ) and ferrite (FER) mixed catalyst system in a packed-bed reactor configuration. A two-dimensional axisymmetric, nonisothermal packed-bed reactor model was developed using COMSOL Multiphysics 6.2 software. The model solves two-dimensional (radial and axial) heat and mass transport equations in the packed-bed and integrates intraparticle diffusion and heat transfer in a 1D approach. This powerful feature differs from a traditional porous media approach and takes into account any heat and mass transfer limitations that may exist. Analysis shows that the heat transfer limitations are negligible, but strong internal mass transfer limitations were observed at 10 ≤ WHSV ≤ 90 h -1 on the FER catalyst and at 240 °C. The optimum catalyst composition (i.e., mixing ratio) varies depending on the operating regime. The FER catalyst weight in the mixture can be as low as 5 wt.%, but the ideal composition de-pends on the internal mass transfer limitation and its relationship with the operating regime (i.e., weight hourly space velocity, temperature). A catalyst composition of 80 wt.% CZZ and 20 wt.% FER was suggested; this composition can provide high CO 2 conversion and DME production rates at a wide range of temperatures and flow rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing models of force-dependent unbinding rates via infrequent metadynamics

Protein–ligand interactions are crucial for a wide range of physiological processes. Many cellular functions result in these non-covalent “bonds” being mechanically strained, and this can be integral to proper cellular function. Broadly, two classes of force dependence have been observed—slip bonds, where the unbinding rate increases, and catch bonds, where the unbinding rate decreases. Despite much theoretical work, we cannot predict for which protein–ligand pairs, pulling coordinates, and forces a particular rate dependence will appear. Here, we assess the ability of MD simulations combined with enhanced sampling techniques to probe the force dependence of unbinding rates. We show that the infrequent metadynamics technique correctly produces both catch and slip bonding kinetics for model potentials. We then apply it to the well-studied case of a buckyball in a hydrophobic cavity, which appears to exhibit an ideal slip bond. Finally, we compute the force-dependent unbinding rate of biotin–streptavidin. Here, the complex nature of the unbinding process causes the infrequent metadynamics method to begin to break down due to the presence of unbinding intermediates, despite the use of a previously optimized sampling coordinate. Allowing for this limitation, a combination of kinetic and free energy computations predicts an overall slip bond for larger forces consistent with prior experimental results although there are substantial deviations at small forces that require further investigation. Furthermore, this work demonstrates the promise of predicting force-dependent unbinding rates using enhanced sampling MD techniques while also revealing the methodological barriers that must be overcome to tackle more complex targets in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SU-E-I-07: An Improved Technique for Scatter Correction in PET

Purpose: In positron emission tomography (PET), the single scatter simulation (SSS) algorithm is widely used for scatter estimation in clinical scans. However, bias usually occurs at the essential steps of scaling the computed SSS distribution to real scatter amounts by employing the scatter-only projection tail. The bias can be amplified when the scatter-only projection tail is too small, resulting in incorrect scatter correction. To this end, we propose a novel scatter calibration technique to accurately estimate the amount of scatter using pre-determined scatter fraction (SF) function instead of the employment of scatter-only tail information. Methods: As the SF depends on the radioactivity distribution and the attenuating material of the patient, an accurate theoretical relation cannot be devised. Instead, we constructed an empirical transformation function between SFs and average attenuation coefficients based on a serious of phantom studies with different sizes and materials. From the average attenuation coefficient, the predicted SFs were calculated using empirical transformation function. Hence, real scatter amount can be obtained by scaling the SSS distribution with the predicted SFs. The simulation was conducted using the SimSET. The Siemens Biograph™ 6 PET scanner was modeled in this study. The Software for Tomographic Image Reconstruction (STIR) was employed to estimate the scatter and reconstruct images. The EEC phantom was adopted to evaluate the performance of our proposed technique. Results: The scatter-corrected image of our method demonstrated improved image contrast over that of SSS. For our technique and SSS of the reconstructed images, the normalized standard deviation were 0.053 and 0.182, respectively; the root mean squared errors were 11.852 and 13.767, respectively. Conclusion: We have proposed an alternative method to calibrate SSS (C-SSS) to the absolute scatter amounts using SF. This method can avoid the bias caused by the insufficient tail information and therefore improve the accuracy of scatter estimation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

IC W13_fephases Highlight: Strong Size Dependence of Dynamic Instability Treatment in VASP Ab Initio Approach [Poster]

Phonon spectra at two different densities of bcc-Be at T slightly below the corresponding Tm. At P=0 the system is dynamically unstable at low T but stabilizes at T close to Tm=1560 K. However, unless the system size is 1458 atoms or higher (the number of valence electrons is ~ 3000 or more) dynamic instability is still present, in the form of an imaginary phonon branch at the Γ- point (Fig. 1). At P=300 GPa the system is dynamically stable for as low as 128 atoms (Fig. 2). This example demonstrates that at present it is unfeasible to treat bcc-Fe in the region of its dynamic instability (megabar pressure range) with the existing first-principles software (e.g., VASP) which only allows treating bcc-Fe with up to ~ 500 atoms (~7000 valence electrons).

36 MATERIALS SCIENCE↗