Results for “Coupled simulation” — Page 54

DOE OSTI2017

A Method to Assess Flux Hazards at CSP Plants to Reduce Avian Mortality

A method to evaluate avian flux hazards at concentrating solar power plants (CSP) has been developed. A heat-transfer model has been coupled to simulations of the irradiance in the airspace above a CSP plant to determine the feather temperature along prescribed bird flight paths. Probabilistic modeling results show that the irradiance and assumed feather properties (thickness, absorptance, heat capacity) have the most significant impact on the simulated feather temperature, which can increase rapidly (hundreds of degrees Celsius in seconds) depending on the parameter values. The avian flux hazard model is being combined with a plant performance model to identify alternative heliostat standby aiming strategies that minimize both avian flux hazards and negative impacts on plant performance.

14 SOLAR ENERGY↗

DOE OSTI2025

Proton radiation resilience of CdSeTe photovoltaics: High predicted end-of-life performance for space applications

Two types of cadmium selenide telluride (CdSeTe) photovoltaic devices have been exposed to high-energy (150–1500 keV) protons with fluences ranging from 1 × 10 11 to 9 × 10 13 cm −2 . Pre- and post-irradiation current density vs voltage characteristic data were collected and analyzed. Arsenic-doped CdSeTe devices retained 80% of the power conversion efficiency (PCE) relative to control devices after exposure to 10 12 cm −2 650 keV protons, while copper-doped CdSeTe devices retained about 95% of the control PCE under the same irradiation condition. Displacement damage dose analysis coupled with simulations for duration-dependent performance in a medium Earth orbit space mission revealed superior PCE remaining factors, indicating greater resilience to proton bombardment than state-of-the-art multijunction III-V based space photovoltaic technologies.

CdTe solar cells↗

DOE OSTI2016

Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations

Not Available

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Model Development for Thermal-Hydrology Simulations of a Full-Scale Heater Experiment in Opalinus Clay

Disposal of commercial spent nuclear fuel in a geologic repository is studied. In situ heater experiments in underground research laboratories provide a realistic representation of subsurface behavior under disposal conditions. Here, this study describes process model development and modeling analysis for a full-scale heater experiment in opalinus clay host rock. The results of thermal-hydrology simulation, solving coupled nonisothermal multiphase flow, and comparison with experimental data are presented. The modeling results closely match the experimental data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Tungsten–carbon surface evolution and erosion modeling for a small angle slot divertor in DIII-D

Abstract We modeled tungsten–carbon mixed surface evolution, sputtering erosion, and transport for the tungsten coated region of a small angle slot (SAS) divertor design for the DIII-D tokamak. This divertor concept aims to achieve a closed slot dissipative plasma to minimize heat load and surface erosion, and to study high- Z material performance. Our advanced simulations use coupled ITMC-DYN material mixing/response and 3D full kinetic REDEP/WBC erosion/redeposition code packages, with divertor plasma solution from the SOLPS-ITER package with 4 MW power input. The SAS design geometry and resulting in-slot plasma parameters cause significant differences in predicted sputter/transport from a conventional divertor. For 2% C/D incident plasma ratio, an equilibrium mixed C/W surface is attained at ∼30 s of discharge, from wall sputtered carbon transported to the 10 cm long tungsten divertor region. Tungsten remains exposed to the plasma, but the evolved surface composition varies with different C/D ratios. Tungsten is primarily sputtered from the mixed surface by impinging carbon ions in the +1 to +4 charge states, with some self-sputtering. Redeposition of sputtered tungsten to the divertor is significant, ∼80% along the higher plasma temperature attached plasma SAS entrance region, but this is less than the typically near-unity values for a conventional divertor. Plasma-incident carbon is highly backscattered (∼50%) from the mixed surface, with little redeposition (<10%); this helps maintain tungsten in the surface sputter zone. Carbon is mainly sputtered from the mixed surface by D + ions, also with low redeposition (∼10%–30%). Finally, the modeling shows non-zero but low sputtered tungsten current from the divertor to the core plasma direction. These results appear favorable for effective testing of a tungsten-containing SAS divertor in DIII-D, and extrapolation of mixed-material evolution/response findings to the analogous low- Z /high- Z , Be/W, ITER plasma facing system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Capturing electronic decoherence in quantum-classical dynamics using the ring-polymer-surface-hopping–density-matrix approach

Simulations of coupled electronic and nuclear dynamics in molecules can be quite challenging due to the involved interplay of the many degrees of freedom. Because a full quantum treatment of both electrons and nuclei is computationally very demanding, it is generally restricted to model systems or rather small molecules and short timescales. Mixed quantum-classical dynamics methods such as Tully's fewest switches surface hopping (FSSH) can be used to overcome this limitation. However, FSSH is known to poorly describe electronic coherences and decoherence phenomena. Here, we present an approach that combines FSSH with ring-polymer molecular dynamics (RPMD) in a specific way that aims to alleviate the coherence problem. Termed the ring-polymer-surface-hopping–density-matrix approach, this method uses an electronic density-matrix formulation to calculate surface hopping rates. Additionally, this incorporates decoherence effects into FSSH in a natural way by taking into account the spatial spreading of the ring polymer that mimics the width of a nuclear wave packet in each RPMD trajectory. By applying our method to Tully's one-dimensional model system, we demonstrate that this method captures a crucial decoherence mechanism that is missing in FSSH. Furthermore, our method turns out to be superior at describing electronic coherences compared with earlier attempts at combining RPMD and FSSH.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

Here, we study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by coupled electron ion Monte Carlo methods. Nuclear zero point effects cause a large reduction in the gap (~2 eV). Depending on the structure, the fundamental indirect gap closes between 380 and 530 GPa for ideal crystals and 330–380 GPa for quantum crystals. Beyond this pressure the system enters into a bad metal phase where the density of states at the Fermi level increases with pressure up to ~450–500 GPa when the direct gap closes. Our work partially supports the interpretation of recent experiments in high pressure hydrogen.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

A Novel Grid-forming Voltage Control Strategy for Supplying Unbalanced Microgrid Loads Using Inverter-based Resources

This paper presents a novel grid-forming voltage control strategy for a battery energy storage system to maintain balanced three-phase output voltages when serving unbalanced loads. A stationary reference frame (αβ) based control scheme is proposed to regulate positive-sequence and negative-sequence voltages. Compared with the conventional rotating reference frame (dq) based control scheme, the proposed scheme shows better dynamic performance. Then, we analyze the system zero-sequence network and propose adding a grounding transformer to the Y/Yg connected output transformer to further reduce the voltage unbalance at the point of common coupling. The simulation results demonstrate the effective performance of the proposed voltage control scheme. Based on the results, the power-voltage unbalance curve is derived for different output transformer configurations to establish the relationship between the power unbalance limit and the voltage unbalance limit for microgrid power scheduling.

Xu, Bei↗

DOE OSTI2022

Switching Dynamics in Vanadium Dioxide-Based Stochastic Thermal Neurons

We report on switching dynamics of individual and coupled vanadium dioxide (VO 2 ) devices subject to voltage pulses as the temperature is systematically varied from room temperature spanning the insulator–metal transition (IMT) temperature. The switching voltage of single devices has a strong relationship with both temperature and voltage pulsewidth. Two-step switching in connected VO 2 devices has been noted in current transient plots and was found to depend on temperature, pulsewidth, and pulse amplitude. Experimental switching behavior measured from VO 2 artificial neurons was implemented into a spiking neural network (SNN). During training, modulating the switching voltage via temperature affords a novel method to implement homeostasis with the coupled devices. Simulation results show the efficacy of the stochastic neuronal characteristics and the proposed homeostasis mechanism on a standard digit recognition task. As a result, these studies contribute to ongoing efforts in neuromorphic computing exploiting collective phase transitions.

42 ENGINEERING↗

DOE OSTI2014

A study of the impact of scheduling parameters in heterogeneous computing environments

This paper describes a tool for exploring system scheduler parameter settings in a heterogeneous computing environment. Through the coupling of simulation and optimization techniques, this work investigates optimal scheduling intervals, the impact of job arrival prediction on scheduling, as well as how to best apply fair use policies. The developed simulation framework is quick and modular, enabling decision makers to further explore decisions in real-time regarding scheduling policies or parameter changes.

Powers, Sarah↗

DOE OSTI2015

WE-B-207-00: CT Lung Cancer Screening Part 1

The US National Lung Screening Trial (NLST) was a multi-center randomized, controlled trial comparing a low-dose CT (LDCT) to posterior-anterior (PA) chest x-ray (CXR) in screening older, current and former heavy smokers for early detection of lung cancer. Recruitment was launched in September 2002 and ended in April 2004 when 53,454 participants had been randomized at 33 screening sites in equal proportions. Funded by the National Cancer Institute this trial demonstrated that LDCT screening reduced lung cancer mortality. The US Preventive Services Task Force (USPSTF) cited NLST findings and conclusions in its deliberations and analysis of lung cancer screening. Under the 2010 Patient Protection and Affordable Care Act, the USPSTF favorable recommendation regarding lung cancer CT screening assisted in obtaining third-party payers coverage for screening. The objective of this session is to provide an introduction to the NLST and the trial findings, in addition to a comprehensive review of the dosimetry investigations and assessments completed using individual NLST participant CT and CXR examinations. Session presentations will review and discuss the findings of two independent assessments, a CXR assessment and the findings of a CT investigation calculating individual organ dosimetry values. The CXR assessment reviewed a total of 73,733 chest x-ray exams that were performed on 92 chest imaging systems of which 66,157 participant examinations were used. The CT organ dosimetry investigation collected scan parameters from 23,773 CT examinations; a subset of the 75,133 CT examinations performed using 97 multi-detector CT scanners. Organ dose conversion coefficients were calculated using a Monte Carlo code. An experimentally-validated CT scanner simulation was coupled with 193 adult hybrid computational phantoms representing the height and weight of the current U.S. population. The dose to selected organs was calculated using the organ dose library and the abstracted scan parameters. This session will review the results and summarize the individualized doses to major organs and the mean effective dose and CTDIvol estimate for 66,157 PA chest and 23,773 CT examinations respectively, using size-dependent computational phantoms coupled with Monte Carlo calculations. Learning Objectives: Review and summarize relevant NLST findings and conclusions. Understand the scope and scale of the NLST specific to participant dosimetry. Provide a comprehensive review of NLST participant dosimetry assessments. Summarize the results of an investigation providing individualized organ dose estimates for NLST participant cohorts.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

WE-B-207-01: CT Lung Cancer Screening and the Medical Physicist: Background, Findings and Participant Dosimetry Summary of the National Lung Screening Trial (NLST)

The US National Lung Screening Trial (NLST) was a multi-center randomized, controlled trial comparing a low-dose CT (LDCT) to posterior-anterior (PA) chest x-ray (CXR) in screening older, current and former heavy smokers for early detection of lung cancer. Recruitment was launched in September 2002 and ended in April 2004 when 53,454 participants had been randomized at 33 screening sites in equal proportions. Funded by the National Cancer Institute this trial demonstrated that LDCT screening reduced lung cancer mortality. The US Preventive Services Task Force (USPSTF) cited NLST findings and conclusions in its deliberations and analysis of lung cancer screening. Under the 2010 Patient Protection and Affordable Care Act, the USPSTF favorable recommendation regarding lung cancer CT screening assisted in obtaining third-party payers coverage for screening. The objective of this session is to provide an introduction to the NLST and the trial findings, in addition to a comprehensive review of the dosimetry investigations and assessments completed using individual NLST participant CT and CXR examinations. Session presentations will review and discuss the findings of two independent assessments, a CXR assessment and the findings of a CT investigation calculating individual organ dosimetry values. The CXR assessment reviewed a total of 73,733 chest x-ray exams that were performed on 92 chest imaging systems of which 66,157 participant examinations were used. The CT organ dosimetry investigation collected scan parameters from 23,773 CT examinations; a subset of the 75,133 CT examinations performed using 97 multi-detector CT scanners. Organ dose conversion coefficients were calculated using a Monte Carlo code. An experimentally-validated CT scanner simulation was coupled with 193 adult hybrid computational phantoms representing the height and weight of the current U.S. population. The dose to selected organs was calculated using the organ dose library and the abstracted scan parameters. This session will review the results and summarize the individualized doses to major organs and the mean effective dose and CTDIvol estimate for 66,157 PA chest and 23,773 CT examinations respectively, using size-dependent computational phantoms coupled with Monte Carlo calculations. Learning Objectives: Review and summarize relevant NLST findings and conclusions. Understand the scope and scale of the NLST specific to participant dosimetry. Provide a comprehensive review of NLST participant dosimetry assessments. Summarize the results of an investigation providing individualized organ dose estimates for NLST participant cohorts.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

WE-B-207-02: CT Lung Cancer Screening and the Medical Physicist: A Dosimetry Summary of CT Participants in the National Lung Cancer Screening Trial (NLST)

The US National Lung Screening Trial (NLST) was a multi-center randomized, controlled trial comparing a low-dose CT (LDCT) to posterior-anterior (PA) chest x-ray (CXR) in screening older, current and former heavy smokers for early detection of lung cancer. Recruitment was launched in September 2002 and ended in April 2004 when 53,454 participants had been randomized at 33 screening sites in equal proportions. Funded by the National Cancer Institute this trial demonstrated that LDCT screening reduced lung cancer mortality. The US Preventive Services Task Force (USPSTF) cited NLST findings and conclusions in its deliberations and analysis of lung cancer screening. Under the 2010 Patient Protection and Affordable Care Act, the USPSTF favorable recommendation regarding lung cancer CT screening assisted in obtaining third-party payers coverage for screening. The objective of this session is to provide an introduction to the NLST and the trial findings, in addition to a comprehensive review of the dosimetry investigations and assessments completed using individual NLST participant CT and CXR examinations. Session presentations will review and discuss the findings of two independent assessments, a CXR assessment and the findings of a CT investigation calculating individual organ dosimetry values. The CXR assessment reviewed a total of 73,733 chest x-ray exams that were performed on 92 chest imaging systems of which 66,157 participant examinations were used. The CT organ dosimetry investigation collected scan parameters from 23,773 CT examinations; a subset of the 75,133 CT examinations performed using 97 multi-detector CT scanners. Organ dose conversion coefficients were calculated using a Monte Carlo code. An experimentally-validated CT scanner simulation was coupled with 193 adult hybrid computational phantoms representing the height and weight of the current U.S. population. The dose to selected organs was calculated using the organ dose library and the abstracted scan parameters. This session will review the results and summarize the individualized doses to major organs and the mean effective dose and CTDIvol estimate for 66,157 PA chest and 23,773 CT examinations respectively, using size-dependent computational phantoms coupled with Monte Carlo calculations. Learning Objectives: Review and summarize relevant NLST findings and conclusions. Understand the scope and scale of the NLST specific to participant dosimetry. Provide a comprehensive review of NLST participant dosimetry assessments. Summarize the results of an investigation providing individualized organ dose estimates for NLST participant cohorts.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Bridging Scales to Model Reactive Diffusive Transport in Porous Media

Published by ECS. Two novel scale-bridging algorithms to model reaction-diffusion transport in porous media are presented. The algorithms are based on direct numerical simulations and couple the information of a micro-scale model, which accounts for the large field of view provided by micro X-ray computed tomography (X-ray CT), and a nano-scale model, which locally resolves transport in the fine structure extracted from nano X-ray CT. The micro-scale model is discretized in the through-plane direction into a 1D grid, where effective properties and internal boundaries are determined based on the results from the nano-scale model. The validated algorithms are used to examine transport of oxygen in precious group metal-free electrodes considering both zero- and first-order kinetics. Unlike conventional methods, the results show that the effective diffusivity is not a passive property but increases in regions where the reaction-rate coefficient is large. The proposed algorithms account for the multiscale coupling of reaction-diffusion transport and material microstructure, thus improving the predictions compared to conventional methods.

42 ENGINEERING↗

DOE OSTI2021

RAPID

Parallel computer code for the simulator for dynamics of power systems which has the capability to initiate the system and create different faults for the dynamic analysis. The code is based on time-parallel method (Parareal) with Adaptive Method Reduction (AMR). The coarse solvers for the Parareal algorithm include several Semi Analytical Solution methods. Also, Integrated simulation of coupled transmission and distribution systems can be studied.

Simunovic, Srdjan [Oak Ridge National Lab. (ORNL),↗

DOE OSTI2026

HIGRAD/FIRETEC

This is the public-facing repository for the LANL-developed and maintained HIGRAD/FIRETEC software, a CFD software designed to simulate the coupled fire-atmospheric processes at a landscape-scale of resolution. Distribution is possible under OSS license O5086.

Josephson, Alexander [Los Alamos National Laborato↗

DOE OSTI2015

Thermal Interface Conductance Between Aluminum and Silicon by Molecular Dynamics Simulations

The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The findings demonstrate the size dependence of the interface thermal conductance and the effect of electron–phonon coupling on the interface thermal conductance. To understand the mechanism of interface resistance, the vibration power spectra are calculated. We postulate that the atomic level disorder near the interface is an important aspect of interfacial phonon transport, which leads to a modification of the phonon states near the interface. There, the vibrational spectrum near the interface greatly differs from the bulk. This change in the vibrational spectrum affects the results predicted by AMM and DMM theories and indicates new physics is involved with phonon transport across interfaces.

42 ENGINEERING↗

DOE OSTI2018

On the Linearity of Local and Regional Temperature Changes from 1.5°C to 2°C of Global Warming

Because of the Paris Agreement it is imperative there is greater understanding of the consequences of limiting global warming to the target 1.5° and 2°C levels above preindustrial conditions. It is challenging to quantify changes across a small increment of global warming, so a pattern-scaling approach may be considered. Here we investigate the validity of such an approach by comprehensively examining how well local temperatures and warming trends in a 1.5°C world predict local temperatures at global warming of 2°C. Ensembles of transient coupled climate simulations from multiple models under different scenarios were compared and individual model responses were analyzed. For many places, the multimodel forced response of seasonal-average temperatures is approximately linear with global warming between 1.5° and 2°C. Yet, individual model results vary and large contributions from nonlinear changes in unforced variability or the forced response cannot be ruled out. In some regions, such as East Asia, models simulate substantially greater warming than is expected from linear scaling. Examining East Asia during boreal summer, we find that increased warming in the simulated 2°C world relative to scaling up from 1.5°C is related to reduced anthropogenic aerosol emissions. Our results indicate that, where forcings other than those due to greenhouse gas emissions change, the warming experienced in a 1.5°C world is a poor predictor for local climate at 2°C of global warming. In addition to the analysis of the linearity in the forced climate change signal, we find that natural variability remains a substantial contribution to uncertainty at these low-warming targets.

54 ENVIRONMENTAL SCIENCES↗