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DOE OSTI2023

BTE-Sim: Fast Simulation Environment For Public Transportation

The public commute is essential to all urban centers and is an efficient and environment-friendly way to travel. Transit systems must become more accessible and user-friendly. Since public transit is majorly designed statically, with very few improvements coming over time, it can get stagnated, unable to update itself with changing population trends. To better understand transportation demands and make them more usable, efficient, and demographic-focused, we propose a fast, multi-layered transit simulation that primarily focuses on public transit simulation (BTE-Sim). BTE-Sim is designed based on the population demand, existing traffic conditions, and the road networks that exist in a region. The system is versatile, with the ability to run different configurations of the existing transit routes, or inculcate any new changes that may seem necessary, or even in extreme cases, new transit network design as well. In all situations, it can compare multiple transit networks and provide evaluation metrics for them. It provides detailed data on each transit vehicle, the trips it performs, its on-time performance and other necessary factors. Its highlighting feature is the considerably low computation time it requires to perform all these tasks and provide consistently reliable results.

Sen, Rishav↗

DOE OSTI2020

Analysis of useful ion yield for the Mg dopant in GaN by quadrupole—SIMS

The authors present a quantitative secondary ion mass spectrometry (SIMS) analysis of the useful ion yield of magnesium dopant in a gallium nitride matrix. A quadrupole SIMS instrument was used to analyze an Mg-doped GaN sample grown by metal organic chemical vapor deposition. Oxygen (O2+) was used as the primary ion beam and its energy was varied in the range from 0.5 to 5 kV with and without oxygen flooding near the sample. The results of the analysis can be used to determine the primary beam energies for optimal magnesium sensitivity.

Senevirathna, M. K. Indika (ORCID:0000000243575029↗

DOE OSTI2022

Improved quantitation of SIMS depth profile measurements of niobium via sample holder design improvements and characterization of grain orientation effects

The importance of SIMS analyses for “N-doped” impurity alloyed niobium and other surface-alloyed materials continues to increase. A major hurdle is the uncertainty of instrument calibration due to changes in sample height either from sample surface topography or from the sample holder itself. The CAMECA sample holder design allows for many types of samples to be analyzed. However, a drawback is that the holder faceplate can bend, contributing an uncertainty in the relative sensitivity factor (RSF) used to quantify the SIMS results. Here, we describe an improved sample holder having a reinforced faceplate, which prevents deflection and reduces uncertainty. Simulations show that the new design significantly reduces deflection from 10 μm to 5 nm. Sample measurements show a reduction of RSF uncertainty from this source from 4.1% to 0.95%. Grain orientation has long been suspected to affect RSF measurement as well. A bicrystal implant standard, consisting of randomly oriented and [001] grains, was successively rotated 15° between analyses. It was observed that 20% of the analyses performed on the randomly oriented grain exhibited anomalously high RSF values as well as slow sputter rates. These features were associated with the changing grain normal orientation with respect to the primary Cs + beam. The grain orientation associated with the rise in RSF was simulated and determined to be the [101] crystallographic plane, thus indicating that ion channeling was responsible for the significantly increased RSF. Focused ion beam analysis confirmed slower sputter rates for the cardinal crystallographic orientations, indicating that ion channeling occurred for each.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

In-house synthesized poly(ether ether ketone) ionenes. I. ToF-SIMS spectra in the positive ion mode

Static time-of-flight secondary ion mass spectrometry (ToF-SIMS) was performed for acquiring the high-resolution surface spectra of four types of synthesized imidazolium ionene membranes. These novel membranes have aromatic ether–ketone–ether linkages inspired by poly(ether ether ketone) (PEEK). The PEEK-ionenes synthesized for this study have imidazolium cations placed in the polymeric backbone with bistriflimide [Tf 2 N]- counterions. The attention given to synthetically modified PEEK derivatives, such as PEEK-ionenes, is considerable due to their ability to selectively capture CO 2 molecules and other light gases. Therefore, it is important to characterize the surface of these synthesized novel PEEK-ionenes. In this work, characteristic and unique peaks were identified in the positive spectra of each sample. The differences in mass spectra among the samples provide insights for optimizing or fine-tuning the PEEK-ionenes synthesis to achieve a high-performance CO 2 separation membrane with enhanced permeability, selectivity, and mechanical stability. The SIMS spectra and identified characteristic peaks of these synthesized ionenes will serve as a reference in the positive mode, complementing the corresponding spectra reported in the negative ion mode (Paper II).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Observation of N-rich solid-electrolyte interphase by ToF-SIMS.

Formation of a stable solid electrolyte interphase (SEI) between lithium electrodes and electrolyte upon multiple charge/discharge cycles is crucial to a long-term lithium-ion battery performance. Addition of LiNO3 to lithium bis (fluorosulfonyl) imide/poly(ethylene oxide) (LiFSI/PEO) electrolyte leads to a durable SEI that is electrically insulating yet highly conductive to Li ions, chemically and electrochemically stable, physically uniform, and mechanically robust. ToF-SIMS was used here in combination with sputtering by a gaseous cluster ion beam (GCIB) to examine how the addition of a small proportion of LiNO3 to the LiFSI/PEO electrolyte affects the SEI composition. Negative ion ToF-SIMS spectra of the cycled samples display an intense m/z 26 peak associated with the SEI. Exact mass assignments and isotopic ratios indicate that this peak should be assigned as (CN-)-C-12, with little to no negative secondary ion signal arising from (LiF-)-Li-7. This CN- signal appears to arise from an N-rich portion of the SEI adjacent to the Li electrode that is depleted in LiF relative to the bulk electrolyte. The dearth of LiF- (and LiF+ from the positive ion spectra) is unexpected because LiF has been identified in the SEI in similar samples. Finally, GCIB sputtering indicates that the SEI adheres more strongly to the Li electrode than to the LiFSI/PEO electrolyte.

Shavandi, Seyedeh Reyhaneh↗

DOE OSTI2023

Real-Sim Flexible Interface for X-in-the-loop Simulation (FIXS)

Real-Sim is a multi-resolution X-in-the-loop simulation framework to support inclusive testing and evaluation of CAVs before actual implementation in the real world. Real-Sim framework connects different simulation components and integrates various traffic and vehicle simulation tools, virtual environments, and XIL systems through a Flexible Interface for XIL Simulation (FIXS). Connections among different tools are transparent to users and handled by the interface behind the scenes. Co-simulation of various vehicle and traffic simulation tools with different XIL systems can be easily achieved and become a transparent "plug-and-play" process to users.

Shao, Yunli (0000000185287925)↗

DOE OSTI2021

NWQ-sim

NWQSim is a quantum circuit simulation environment developed at PNNL. It currently includes two major components: a state-vector simulator (SV-Sim) and a density matrix simulator (DM-Sim) and we may add more components, such as a Clifford simulator, in the future effort. NWQSim has two language interface: C/C++ and Python. It supports Q#/QDK frontend through QIR and QIR-runtime. It supports Qiskit and Cirq frontends through OpenQASM. NWQSim runs on several backends: Intel-CPU, Intel-Xeon-Phi, AMD-CPU, AMD-GPU, NVIDIA-GPU, and IBM-CPU. It supports three modes: (1) single processor, such as a single CPU (with and without AVX2 and AVX512 acceleration), a single NVIDIA GPU or a single AMD GPU; (2) single-node-multi-processors, such as multi-CPUs/Xeon-Phis, multi-NVIDA/AMD GPUs; (3) multi-nodes, such as a CPU cluster, a Xeon-Phi cluster (e.g., ANL Theta, NERSC Cori), an NVIDIA cluster (e.g., ORNL Summit, NERSC Perlmutter).

Li, Ang↗

DOE OSTI2019

First Direct Imaging and Profiling TOF-SIMS Studies on Cutouts from Cavities Prepared by State-of-the-Art Treatments

Small amounts of interstitial impurities in the penetra-tion depth of superconducting radio frequency (SRF) cavities have a dramatic effect on the quality factors and maximum accelerating gradients. Here we report the first TOF-SIMS studies of cutouts from cavities prepared by all modern surface treatments, which allow a direct corre-lation of the impurity distribution with the observed cavity performance. Imaging capability of our instrument allows to avoid the possible issues associated with the ‘‘ghost’’ depth profiles appearing as a consequence of particulate surface contamination, which likely caused the inconclusive SIMS results on e.g. oxygen diffusion in the past.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

SIMS CHARACTERIZATION OF NITROGEN DOPING OF LCLS-II-HE PRODUCTION CAVITIES

The thermal diffusion of nitrogen into the surface of niobium has been shown to yield superior low-loss SRF performance. An effective solution was identified and promptly employed in the production of cryomodules for LCLS-II. With added experience and R&D, a modified process was chosen for use in the upgrade for LCLS-II-HE. Largely motivated by this circumstance, supporting research has significantly refined the technique for making calibrated secondary ion mass spectrometry (SIMS) measurements of the N concentration depth profiles produced by production processes. Standardized reference samples were included with four HE production cavities in their N-doping furnace runs. We report the calibrated dynamic SIMS depth profiles of N, C, and O for these samples, together with the cryogenic acceptance test performance of the associated cavities. Interpretation and comparison with similar samples acquired in other furnaces highlights the importance of intentional process quality control of furnace conditions.

Reece, Charles↗

DOE OSTI2017

xLPR Sim Editor 1.0 User's Guide

The United States Nuclear Regulatory Commission in cooperation with the Electric Power Research Institute contracted Sandia National Laboratories to develop the framework of a probabilistic fracture mechanics assessment code called xLPR ( Extremely Low Probability of Rupture) Version 2.0 . The purpose of xLPR is to evaluate degradation mechanisms in piping systems at nuclear power plants and to predict the probability of rupture. This report is a user's guide for xLPR Sim Editor 1.0 , a graphical user interface for creating and editing the xLPR Version 2.0 input file and for creating, editing, and using the xLPR Version 2.0 database files . The xLPR Sim Editor, provides a user - friendly way for users to change simulation options and input values, s elect input datasets from xLPR data bases, identify inputs needed for a simulation, and create and modify an input file for xLPR.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Hanford Soil Inventory Model (SIM-v2) Calculated Radionuclide Inventory of Direct Liquid Discharges to Soil in the Hanford Site's 200 Areas

The Hanford soil inventory model (SIM) provides the basic radionuclide and chemical soil inventories from historical liquid discharges to about 400 sites at the Hanford Site. Although liquid discharge inventory for chemicals is part of the SIM implementation, only radionuclide inventory is discussed here since the focus of this ECF is on providing radionuclides inputs for the composite analysis (CA) per DOE Order 435.1, Radioactive Waste Management, requirements. Furthermore, discharged inventories are only estimated for the soluble portions of the liquid discharges to waste sites/waste management areas located on the 200 Area of the Hanford Site (Central Plateau).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

SIMS CHARACTERIZATION OF NITROGEN DOPING OF LCLS-II-HE PRODUCTION CAVITIES

Reece, Charles↗

DOE OSTI2023

Updates to the Hanford Soil Inventory Model for FY 23 (SIM V.2)

The purpose of this environmental calculation file (ECF) is to document the updates made to the Soil Inventory Model version 2.1 (SIM-v2.1) (ECF-HANFORD-21-0073, Updates to the Hanford Soil Inventory Model (SIM Version 2) for FY 2021) in FY 2023.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Updates to the Hanford Soil Inventory Model (SIM Version 2) for FY 2025

Update SIM to newest version (SIMv2.3). SIM is being updated to reflect the updates to the tank leak inventories performed in ECF-HANFORD-24-0061. This update is also being done to publish the site inventories in both 2001 decayed and back-decayed formats. This is particularly needed for modeling that requires inventory data from before 2001 that includes decay information for radionuclides.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Analysis on Evaluations of Monterey Bay Aquarium Research Institute’s Wave Energy Converter’s Field Data Using WEC-Sim and Gazebo: A Simulation Tool Comparison

Although many studies have validated wave energy converter (WEC) numerical models against scaled prototype experimental data, there remains a notable lack of validation using data from full-scale deployed WECs. This paper compares two numerical models of Monterey Bay Aquarium Research Institute’s Wave Energy Converter (MBARI-WEC), a two-body point absorber with an electro-hydraulic power take-off system (PTO). The models are implemented in WEC-Sim/Simscape and Gazebo Simulator. A statistical analysis of the models was performed, and field results were obtained to compare the models’ accuracy in predicting the RMS piston velocity, RMS motor speed, and mean electric power compared to field data for 56 observations across varying sea states. The Gazebo model demonstrated a closer agreement across all three parameters for a majority of the observations. When compared to the field data, the Gazebo and WEC-Sim models exhibited average mean electric power overestimations of 13% and 22%, respectively.

16 TIDAL AND WAVE POWER↗

NASA NTRS1978

SIMS prototype system 1 test results: Engineering analysis

The space and domestic water solar heating system designated SIMS Prototype Systems 1 was evaluated. The test system used 720 ft (gross) of Solar Energy Products Air Collectors, a Solar Control Corporation SAM 20 Air Handler with Model 75-175 control unit, a Jackson Solar Storage tank with Rho Sigma Mod 106 controller, and 20 tons of rack storage. The test data analysis performed evaluates the system performance and documents the suitability of SIMS Prototype System 1 hardware for field installation.

Source record↗

NASA NTRS1992

SIMS chemical analysis of extended impacts on the leading and trailing edges of LDEF experiment AO187-2

The Long Duration Exposure Facility (LDEF) Experiment AO187-2 consisted of 237 capture cells, 120 on the leading edge and 117 on the trailing edge. Each cell was made of polished Ge plates covered with 2.5 micron thick mylar foil at 200 microns from the Ge. Although all leading edge cells and 105 trailing edge cells had lost their plastic covers during flight, optical and electron microscope examination revealed extended impacts in bare cells from either edge that apparently were produced by high velocity projectiles while the plastic foils were still in place. Detailed optical scanning yielded 53 extended impacts on 100 bare cells from the trailing edge that were selected for SIMS chemical analysis. Lateral multi-element ion probe profiles were obtained on 40 of these impacts. Material that can be attributed to the incoming projectiles was found in all analyzed extended compact features and most seem to be associated with cosmic dust particles. However, LDEF deposits are systematically enriched in the refractory elements Al, Ca, and Ti relative to Mg and Fe when compared to IDP's collected in the stratosphere and to chondritic compositions. These differences are most likely due to elemental fractionation effects during the high velocity impact but real differences between interplanetary particles captured on LDEF and stratospheric IDP's cannot be excluded. Recently we extended our studies to cells from the leading edge and the covered cells from the trailing edge. The 12 covered cells contain 20 extended impact candidates. Ion probe analysis of 3 yielded results similar to those obtained for impacts on the bare cells from the trailing edge. Optical scanning of the bare leading edge cell also reveals many extended impacts (42 on 22 cells scanned to date), demonstrating that the cover foils remained intact at least for some time. However, SIMS analysis showed elements that can reasonably be attributed to micrometeoroids in only 2 out of 11 impacts. Eight impacts have residues dominated by Al and one dominated by Ti, indicating a preponderance of orbital debris in leading edge impacts.

Amari, S.↗

NASA NTRS1993

SIMS chemical analysis of extended impacts on the leading and trailing edges of LDEF experiment AO187-2

Numerous 'extended impacts' found in both leading and trailing edge capture cells were successfully analyzed for the chemical composition of projectile residues by secondary ion mass spectrometry (SIMS). Most data were obtained from the trailing edge cells where 45 of 58 impacts were classified as 'probably natural' and the remainder as 'possibly man-made debris.' This is in striking contrast to leading edge cells where 9 of 11 impacts so far measured are definitely classified as orbital debris. Although all the leading edge cells had lost their plastic entrance foils during flight, the rate of foil failure was similar to that of the trailing edge cells, 10 percent of which were recovered intact. Ultraviolet embrittlement is suspected as the major cause of failure on both leading and trailing edges. The major impediment to the accurate determination of projectile chemistry is the fractionation of volatile and refractory elements in the hypervelocity impact and redeposition processes. This effect had been noted in a simulation experiment but is more pronounced in the LDEF capture cells, probably due to the higher average velocities of the space impacts. Surface contamination of the pure Ge surfaces with a substance rich in Si, but also containing Mg and Al, provides an additional problem for the accurate determination of impactor chemistry. The effect is variable, being much larger on surfaces that were exposed to space than in those cells that remained intact. Future work will concentrate on the analyses of more leading edge impacts and the development of new SIMS techniques for the measurement of elemental abundances in extended impacts.

Amari, S.↗