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DOE OSTI2020

Optimizing HVAC Operations in Multi-unit Buildings for Grid Demand Response

The thermal inertia of buildings, along with the flexibility associated with thermostatically controlled loads (TCL) allows heating ventilation and cooling (HVAC) systems to be used for grid demand response (DR). In this work, we consider an HVAC system that serves multiple units in a residential building to meet their space heating requirements. We aim to determine the optimal power flow to each unit that minimizes the power costs incurred by the building's occupants while keeping in consideration their thermal comfort. The DR program is assumed to allow the building temperatures to deviate from the set-points up to a maximum limit. Despite the complex, non-linear structure of the problem, we show how the optimal solutions can be obtained efficiently using quadratic programming. Since HVAC systems can run on either electricity or natural gas, we study the efficacy of the DR regime for both hourly electricity prices and flat gas prices over the course of 24 hours. Finally, we run simulations to determine the optimal thermal power and the evolution of unit temperatures for various energy pricing schemes.

Naqvi, Syed A.↗

DOE OSTI2020

Simulation and Development of the Radial Time Projection Chamber For the Bonus12 Experiment in CLAS12

Knowledge of the structure of nucleons (i.e. protons and neutrons) is a central topic of interest to nuclear/particle physicists. Much more is known about the structure of the proton than the neutron due to the lack of high-density free neutron targets. The Barely Off-shell Nucleon Structure experiment (BONuS12) at Jefferson Lab (JLab) is a second generation experiment upgraded/optimized to advance our knowledge of the neutron's structure using the deep-inelastic scattering of electrons off deuterium. Typically, since deuterium is a nuclear target, corrections for off-shell and nuclear binding effects must be taken into account in order to extract results on the neutron. These corrections are model-dependent and therefore have limited our success in extracting neutron information using deuterium targets. In the BONuS12 experiment, 10.6 GeV electrons are scattered off of a deuterium target. By detecting the low momentum spectator proton at backward angles, the uncertainty due to final state interactions is minimized. The goal of the experiment is to measure the ratio of the neutron to proton structure functions ($F^n_2/F^p_2$) as the Bjroken scaling variable x approaches 1. The newly designed Radial Time Projection Chamber (RTPC) for BONuS12 detects the spectator proton in coincidence with the scattered electron, which is detected in the CEBAF Large Acceptance Spectrometer (CLAS12). This work presents the simulation and development of the new BONuS12 RTPC. The design, construction, and testing of the Drift-gas Monitoring Sysytem (DMS) for the BONuS12 experiment is also described. The results of the DMS operation as well as the first preliminary data from the BONuS12 experimental run are given. Because the BONuS12 data analysis depends on CLAS12 working effectively, an effort to verify the CLAS12 operation with the extraction of the inclusive deep inelastic cross section from the first experiment in CLAS12 (Run Group A) will be presented.

Dzbenski, Nathan↗

DOE OSTI2021

Recent Developments at the Raft River Geothermal Field

The Raft River geothermal field, located in Cassia County in southwestern Idaho, is the site of a Department of Energy Enhanced Geothermal System project. U.S. Geothermal, Inc. currently produces about 11 MWe from Precambrian metamorphic rocks. These lie beneath ~5,000 ft of Quaternary and Tertiary volcaniclastic and volcanic deposits. Maximum temperatures range from 271°F to 300°F. Well RRG-9 ST1, the well targeted for stimulation is located approximately 1 mile south of the main bore field. The open hole section of the well, from 5,551 to 5,900 ft MD, consists of Precambrian Elba Quartzite, the stimulation target, granite and minor diabase. Prior to setting the casing acoustic, gamma ray, and density logs were run. After completing the well, a step rate/step down test was conducted. The maximum injection rate achieved was 18 bpm at a wellhead pressure of 1,150 psig. A borehole televiewer run in the open hole section showed evidence of more than eighty fractures. The majority of these fractures trend from N20⁰W to N20°E and dip from 40° to 60°W. Permeable fractures were encountered in the Elba Quartzite at 5,640-5,660 ft MD. Analysis of the injection test indicates that the minimum in-situ principal stress in this zone is 3,050-3,200 psi, corresponding to a fracture gradient of 0.59-0.62 psi/ft. A discrete fracture network model was developed using measured and inferred fracture orientations, distributions and dimensions. A three-phase stimulation program is proposed for RRG-9 ST-1. During the first two stages, water at 140°F, and later 40°F, will be injected to pre-condition and thermally fracture the reservoir. Here, the third stage will consist of a high rate, large volume conventional hydraulic stimulation.

Bradford, Jacob↗

DOE OSTI2020

A Clustering-based biased Monte Carlo Approach to Protein Titration Curve Prediction

We develop and implement a novel approach to computing the ensemble averages in systems characterized by pair-wise interactions between the entities. Methods involving full enumeration of the configuration space result in exponential complexity. Sampling methods such as Markov Chain Monte Carlo (MCMC) algorithms have been proposed to tackle the exponential complexity of these problems. In certain scenarios where significant energetic coupling exists between the entities, the accuracy of the such algorithms can be diminished. We propose a strategy to improve the accuracy of the MCMC runs by taking advantage of the cluster structure in the interaction energy matrix. We propose two different schemes for performing the biased MCMC runs on the partitioned systems and show that they are valid MCMC schemes. We then apply these algorithms to the problem of computing the protonation fractions and hence the titration curves of titratable protein residues that constitute a given protein. We leverage both synthesized and real-world systems and show the improved performance of our biased MCMC methods when compared to the regular MCMC method.

Visweswara Sathanur, Arun↗

DOE OSTI2021

Designing for Supply and Return Air System Interaction in Residential Buildings

Standard practice for HVAC return design has evolved from running a dedicated return to each room with a supply, to systems with returns in more centrally located areas of the home with jump ducts, transfer grilles, or simply door undercuts used as return air pathways from isolated rooms . In these latter systems, hallways and stairwells act as large open ducts for conveying air back to a single (or sometimes multiple) central return. When partition doors to an isolated room are closed, the return airflow resistance goes up, significantly impacting airflow balance if an adequate relief pathway is not installed. Airflow imbalances can lead to comfort and building durability issues and increased envelope leakage. To combat this, some jurisdictions have requirements for return air pathways. The supply system topology – or layout - impacts the airflow balance stability in response to adjustments of return pathway resistances. Branching supply topologies typically have reduced static pressure after each split. The static pressure at the final split will be lower than the primary supply plenum. Because of this, if there is a restriction in a room’s return path, supply airflow will tend to redistribute to adjacent ducts at the end of the branch. A properly designed trunk and branch supply system can effectively equalize static pressure by reducing the cross sectional area after each takeoff . Maintaining static pressure within the trunk will reduce the system’s sensitivity to changes in return paths. However, in practice, it is difficult to design and time consuming to install a complex supply plenum. Velocity effects and poor takeoff placement also impact airflow balance. This fact sheet considers return systems in three main categories: distributed, with a return duct to each room; multiple central, with one return grille on each floor of a home; and single central, with a single return grille located near the air handling unit. Three supply categories are also considered: radial splitter box, trunk and branch, and home-run with all ducts connecting directly to a central manifold. A complete description of the modeling work and results can be found in the companion technical report.

buildings↗

DOE OSTI2021

TQEA: Temporal Quantum Error Analysis

For the last few years quantum computers have captured researchers’ interest in solving complicated problems in finance, chemistry, machine learning, and many other NP problems. Quantum computing benefits from parallel computation, entanglement, and calculation speedup compared to classical computing. Even though the operations and number of qubits in quantum computers are limited, previous research showed that using quantum computers can be beneficial. These benefits gained researchers’ interest to work on the improvement of quantum computers and overcome the limitations by building more advanced quantum computers with fault tolerance capability, more physical qubits, and better operational gates. In practice, Quantum applications would be translated into Quantum Circuits and each circuit can contain one or many entanglements (s), single qubits operations, and readouts. The importance of running Quantum applications with controlled errors or without errors is critical to the desired result from Quantum readout. In this paper, we study the characteristics of superconducting quantum machines along with the previously proposed methods of Quantum error detection/correction and in order to build a better error model we propose a temporal method for analyzing the the behavior of qubits errors (T1 and T2), frequency of operation, entanglement errors, and readout errors. In order to detect and predict the behavior of each machine, we use simple exponential smoothing analysis on heuristic calibration data. Finally, based on observation, we show that based on frequency, qubits, readout and single operation errors we can build a temporal based model to study and predict the outcome of runs on each Quantum machine.

Baheri, Betis↗

DOE OSTI2021

Design and Testing of a Water-Cooled Rotating Detonation Combustor at Elevated Operating Pressures - Abstract

This is an extended abstract being submitted for consideration that briefly describes the material that will be included in the final paper. This study will detail the design and testing of a water-cooled Rotating Detonation Combustor (RDC) that permits operation for extended periods of time ensuring that the device has reach a stable operating temperature. Extended run times also provides an opportunity to consider transient behaviors that occur as a result of altering the operating conditions such as equivalence ratio. The experimental setup is also unique in that it consists of a ducted exhaust with a downstream high-temperature valve that can control the pre-combustion pressure in the RDC independent of the combustor annulus and exit geometry. This paper will examine the results from the extended operation of the water-cooled RDC over a range of both transient and steady state equivalence ratios (0.5 - 1.0), pre-combustion operating pressures (0 - 207 kPa), mass flow rates (0.42 – 0.5 kg/sec) and air inlet throat area to combustor channel area ratios (0.09 – 0.32). All tests were performed while operating on hydrogen in air at a nominal air inlet temperature of 340 – 350 K. Limited data obtained at an elevated inlet air temperature of 480 K will also be discussed. Results suggest that under certain conditions the operating mode of the detonation wave can vary as it approaches a stable operating temperature. For the RDC tested, a stable operating temperature is not achieved until approximately 8-10 seconds of run time.

Ferguson, Donald↗

DOE OSTI2021

X-composer: enabling cross-environments in-situ workflows between HPC and cloud

As large-scale scientific simulations and big data analyses become more popular, it is increasingly more expensive to store huge amounts of raw simulation results to perform post-analysis. To minimize the expensive data I/O, "in-situ" analysis is a promising approach, where data analysis applications analyze the simulation generated data on the fly without storing it first. However, it is challenging to organize, transform, and transport data at scales between two semantically different ecosystems due to the distinct software and hardware difference. To tackle these challenges, we design and implement the X-Composer framework. X-Composer connects cross-ecosystem applications to form an "in-situ" scientific workflow, and provides a unified approach and recipe for supporting such hybrid in-situ workflows on distributed heterogeneous resources. X-Composer reorganizes simulation data as continuous data streams and feeds them seamlessly into the Cloud-based stream processing services to minimize I/O overheads. For evaluation, we use X-Composer to set up and execute a cross-ecosystem workflow, which consists of a parallel Computational Fluid Dynamics simulation running on HPC, and a distributed Dynamic Mode Decomposition analysis application running on Cloud. Our experimental results show that X-Composer can seamlessly couple HPC and Big Data jobs in their own native environments, achieve good scalability, and provide high-fidelity analytics for ongoing simulations in real-time.

Wang, Dali↗

DOE OSTI2022

Modeling Vapor Transport Deposition of Metal-halide Perovskite Thin Films for Photovoltaic and Optoelectronic Devices

Over the past decade, metal halide perovskites (MHPs) have emerged as a promising materials platform for high-efficiency solar cells and low-cost optoelectronics. However, there are challenges that frustrate the large-scale manufacturing of MHP devices, including difficulty in controlling film composition, interface formation and their device instability under ambient conditions. Vapor processing offers an attractive path to manufacturability, while also opening the door to new opportunities in device design that could favorably impact ultrahigh efficiency tandem solar cells or overall stability. Emphasis here is on the use of an alternate processing methodology, vapor transport deposition (VTD), to deposit the MHP layer. In experimental work, we found that our deposition system had significant run-to-run variations in film thickness and composition. To understand and resolve these issues, we use COMSOL Multiphysics software to model the precursor deposition rate numerically, trying to guide the broad range of parameters in the system. The result can be matched with experimental data and provides insight into system hydrodynamics and molar transport effects. Finally, we show that chamber pressure is a key factor to scale up the VTD technique.

Hsu, Wan-Ju↗

DOE OSTI2021

Space Nuclear Thermal Propulsion Critical Assembly Boron Worth Experiments

The Space Nuclear Thermal Propulsion (SNTP) project was an attempt to create a more powerful and more efficient rocket engine utilizing nuclear technologies. As part of this project a zero-power critical assembly referred to as SNTPCX was designed and installed at Sandia National Laboratories. The SNTP-CX was a light water moderated particle bed reactor utilizing highly enriched uranium fuel in the form of UC particles. The SNTP-CX performed 142 runs covering numerous experiments from the year 1989 to 1992. The program was canceled in 1994 as the nation’s priorities shifted. Now these experiments are being evaluated for use as criticality safety benchmarks. Nineteen of the 142 reactor runs were dedicated to a series of experiments to calculate the worth of the boron used in the light water moderator. This series of experiments has been selected for further evaluation as a critical benchmark for the International Criticality Safety Benchmark Evaluation Project (ICSBEP).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Preparation for a Measurement of Charge Asymmetry in the Bethe-Heitler Process

We have prepared a measurement of the energy asymmetry in wide- and medium-angle electron/positron pair production off protons and heavy targets. This asymmetry is caused by the interference between the first- and second-order Born diagrams and the Compton scattering diagram. It directly probes aspects of QED, as well as providing a direct measurement of the real part of the Compton amplitude. It will be conducted at the HI??S facility at Duke University, using a 60 MeV photon beam. This dissertation serves as documentation of the preparation stage of the Bethe-Heitler experiment. The major was the recommissioning of the vertical drift chambers previously used in the Q-weak experiment at the Jefferson Lab. Cosmic test runs were conducted, drift time data were collected and efficiency plateaus were measured. We made modifications to the JLAB Hall A analyzer to suit the geometry and drift characteristics of these wire chambers. The analyzer was used for the reconstruction of the trajectories of cosmic ray test runs with the results confirmed by direct measurement of trigger geometry. Spatial and angular resolution is estimated to ~300?? and 0.17° respectively. Geant 4 simulations with generated Bethe-Heitler pairs satisfying theoretical differential cross sections. It was used to check detector acceptance, optimize apparatus layout, and estimate measurable energy asymmetry. The measurable asymmetries from electron/positron pairs with polar angles around between approximately 5° and 8°, azimuthal angles differing by 180°, and energy differing by approximately 9 MeV to 15 MeV are predicted to be above 10%. The kinematics of primary vertices are reconstructed using the data from wire chambers in the simulation. The energy resolution is determined to be better than 1MeV.

Chen, Haoyu↗

DOE OSTI2022

A New Search for Low-mass Dark Matter and an Examination and Reduction of the Uncertainty due to the Photoelectric Absorption Cross Section using a Cryogenic Silicon Detector with Single-charge Sensitivity

Many astrophysical observations point to the abundant existence of dark matter (DM) in the universe composed of particles beyond the Standard Model. However despite numerous experiments using different techniques, DM particles have yet to be directly observed. The Super Cryogenic Dark Matter Search (SuperCDMS) SNOLAB experiment will employ silicon and germanium crystal detectors operated at temperatures as low as 15~mK to probe DM interactions using phonon and ionization signals. Recently, R\&D; facilities have developed gram-sized high-voltage eV-scale (HVeV) silicon detectors that achieve single-electron-hole-pair resolution. By probing effective DM-electron interactions, these devices can be used for searches of low-mass DM candidates.This dissertation presents a DM search experiment known as HVeV Run~2 that employs a second-generation HVeV detector operated in an above-ground laboratory at Northwestern University (IL, USA). Energy spectra are obtained from a blind analysis with 0.39 and 1.2\,g-days of exposure with the detector biased at 60 and 100\,V, respectively. The 0.93~gram detector achieves a 3\,eV phonon energy resolution, corresponding to a world-leading charge resolution of 3\,\% of a single electron-hole pair for a detector bias of 100\,V. With charge carrier trapping and impact ionization effects incorporated into the DM signal models, the resulting exclusion limits are reported for inelastic DM-electron scattering for DM masses from 0.5--$10^{4}$\,MeV$/c^{2}$; in the mass range from 1.2--50\,eV$/c^{2}$ the limits for dark photon and axion-like particle absorption are reported.Several DM search experiments, including HVeV Run~2, are sensitive to low-mass DM candidates that rely on the temperature-dependent photoelectric absorption cross section of silicon. However discrepancies in the underlying literature data result in dominating systematic uncertainties on the DM exclusion limits. In order to reduce these systematic uncertainties, this dissertation presents a novel method of making a direct, low-temperature measurement of the photoelectric absorption cross section of silicon at energies near the band gap (1.2--2.8\,eV).

Wilson, Matthew James↗

DOE OSTI2022

From PeleC to PeleACC, to PeleC++

PeleC is an Exascale Computing Project application for simulating compressible combustion in complex geometries. It has been built on top of the popular AMReX library. In the beginning of the Exascale Computing Project, PeleC was focused on KNL. It uses a mixture of C++, C, and kernels written in Fortran to obtain performance by focusing on vectorization. Recently we have taken two approaches in deciding PeleC's future for obtaining performance on exascale GPU machines. In the first programming model, we decorated the Fortran kernels with OpenACC directives. This expedited our ability to run at large scales on Summit's GPUs, where we achieved a significant speedup over the CPUs on Summit. The second programming model involved rewriting the Fortran kernels in C++ and using AMReX's Kokkos-like lambda abstractions for running on the GPU. This resulted in similar speedups on Summit's GPUs over merely utilizing the CPUs. Both approaches involved AMReX's management of memory transfers between the device and host. In this work, we compare and contrast the benefits and pitfalls to both programming approaches regarding performance, performance portability, and productivity. We also discuss advantages we have found in taking the time to modernize our code and why have chosen a specific pathway to prepare our code for the future DOE exascale machines.

exascale computing↗

DOE OSTI2022

Map reduce using coordination namespace hardware acceleration

A system and method for supporting data MapReduce operations in a tuple space/coordinated namespace (CNS) extended memory storage architecture. The system-wide CNS provides an efficient means for storing and communicating data generated by local processes running at the nodes, and coordinated to provide MapReduce operations in a multi-nodal system. A hardware accelerated mechanism supports map reduce sorting/shuffle operations and reduce operations according to an aggregate function. Local processes running at a node generate a tuple corresponding to data generated by a process, each tuple having a tuple name and tuple data value corresponding to the generated data. Each tuple is processed and stored at the node or another node, dependent upon its tuple name. Tuple records associated with a tuple name are accumulated at one or more nodes according to a linked list structure at each that is accessible via a hash table index pointer at the node.

Jacob, Philip↗

DOE OSTI2022

Verification and Validation of the Stakeholder Tool for Assessing Radioactive Transportation (START) – 22323

The U.S. Department of Energy (DOE) Office of Integrated Waste Management is planning for the eventual transportation, storage, and disposal of spent nuclear fuel (SNF) and high-level radioactive waste (HLW) from nuclear power plant and DOE sites. The Stakeholder Tool for Assessing Radioactive Transportation (START) is a web-based, geospatial decision-support tool developed for evaluating routing options and other aspects of transporting SNF and HLW, covering rail, truck, barge, and intermodal infrastructure and operations in the continental United States. The verification and validation (V&V) process is intended to independently assess START to provide confidence in the ability of START to accurately provide intended results. The V&V process checks the START tool using a variety of methods, ranging from independent hand calculations to comparison of START performance and results to those of other codes. The V&V activity was conducted independently from the START development team with opportunities to provide feedback and collaborate throughout the process. The V&V analyzed attributes of transportation routes produced by START, including route distance and both population and population density captured within buffer zones around routes. Population in the buffer zone, population density in the buffer zone, and route distance were all identified as crucial outputs of the START code and were subject to V&V tasks. Some of the improvements identified through the V&V process were standardizing the underlying population data in START, changing the projection of the population raster data, and changes to the methodology used for population density to improve its applicability for expected users. This collaboration also led to suggested improvements to some of the underlying shape file segments within START. A formal series of test routes went through the V&V process from START version 3.2.1 following the implementation of the recommended improvements to START. The V&V of the buffer zone population and distance reported in START were achieved by utilizing a custom workflow developed in QGIS. This platform was chosen because it is fully independent of START. The buffer zone population and route distances in START showed excellent agreement to independent V&V test results. Over 200 route test cases were run; in all cases, the percent difference in the population within the buffer zone was less than +/- 5%, and the majority of cases were below +/- 1%. These cases were also duplicated in ArcMap, which is Environmental Systems Research Institute’s (ESRI) GIS desktop application. The ArcMap results also show good agreement; however, they cannot be considered independent of START because START also uses ESRI software. The V&V tasks are currently addressing population density and estimated radiation dose in START as well as implementing further automation of the V&V process to allow larger suites of test routes to be run more easily and quickly by less experienced GIS users. These improvements to the V&V process will make it a valuable tool for the development team and the stakeholders so that each new iteration of START can easily be checked for quality and consistency. This paper and presentation will describe the V&V process, findings and implications, and ongoing V&V activities.

START, DOE, Transporation, dose, GIS↗

DOE OSTI2022

Rare Higgs Processes at CMS and Precision Timing Detector Studies for HL-LHC CMS Upgrade

This thesis describes the search for two rare Higgs processes. The first analysis describes the CMS Run 2 search for $H$ $\rightarrow$ $\mu$$\mu$ decays, with 137.3 fb$^{-1}$ of data at $\sqrt{s}$ = 13 TeV. The analysis targeted four different Higgs production modes: the gluon fusion (ggH), the vector boson fusion (VBF), the Higgs-strahlung process (VH), and the production in association with a pair of top quarks (ttH). Each category used a dedicated machine learning based classifier to separate the signal from the background processes. A combined fit from all these categories saw a slight excess in the data corresponding to 3.0 standard deviations at $M$$_{H}$ = 125.38 GeV, and gave the first evidence for the Higgs boson decay to second-generation fermions. The best-fit signal strength and the corresponding 68% CL interval was found to be +0.17?????? = 1.19 $_{-0.39}^{+0.41}$ (stat)$_{-0.16}^{+0.17}$(syst) at $M$$_{H}$ = 125.38 GeV. The second analysis describes the CMS Run 2 search for 𝐻𝐻 → 𝑏𝑏𝑏𝑏 with highly boosted Higgs bosons. This analysis used a dedicated jet identification algorithm based on graph neural networks (ParticleNet) to identify boosted H→ bb jets. This search targeted the gluon fusion and the vector boson fusion HH production modes, and put constraints on the allowed values of the various Higgs couplings as: 𝜅𝜆 ∈ [−9.9, 16.9] when 𝜅𝑉 = 1, 𝜅2𝑉 = 1; 𝜅𝑉 ∈ [−1.17, −0.79] ∪ [0.81, 1.18] when 𝜅𝜆 = 1, 𝜅2𝑉 = 1; 𝜅2𝑉 ∈ [0.62, 1.41] when 𝜅𝜆 = 1, 𝜅𝑉 = 1. A scenario with 𝜅2𝑉 = 0 was excluded with a significance of 6.3 standard deviations for the first time, when other H couplings are fixed to their SM values. The combined observed (expected) 95% upper limit on the HH production cross section was found to be 9.9 (5.1) × SM. Finally, this thesis also discusses the planned MIP Timing Detector (MTD) upgrade for CMS at the HL-LHC. The MTD will be a time-of-flight (TOF) detector, designed to provide a precision timing information for charged particles using SiPMs + LYSO scintillating crystals, with a time resolution of ∼30 ps. This thesis describes several R&D tests that have been performed for characterizing the sensor properties (time resolution, light yield, etc.) and optimizing the sensor design geometry. This thesis also contains a description of mock test setups for cooling the sensors, since it is known to be an effective way of mitigating the increased dark current rates in the sensors due to radiation damage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Dynamic Probabilistic Safety Assessment Studies for Advanced Reactor Using RAVEN

Probabilistic Safety Assessment (PSA) is used extensively to evaluate the risks associated with complex engineering systems like Nuclear Power Plants (NPPs). Current PSA models are based on the Event-Tree/Fault-Tree (ET/FT) methodology. ET and FT models are static and are based on Boolean logic approaches. In the past, concerns have been raised in the literature regarding the capability of the traditional static modelling approaches to adequately account for the impact of process, hardware, software, firmware and human interactions on the stochastic system behaviour. To overcome the limitations of the traditional approach to PSA, several dynamic PSA methodologies have been proposed. One of the dynamic PSA methodologies used for dynamic evaluations is Dynamic Event Tree (DET) framework which can be used to assess the impact of the parameter variability and scenario dynamics on the PSA model for the initiating event. The DET framework couples the stochastic model (number of component/trains that start on demand, operator action timing, etc.) with a Thermal-Hydraulic (TH) model of the plant. This paper explores the use of DET along with a case study on advanced reactor. The initiating event selected for the study was Class IV power supply failure event. The TH analysis considering uncertainty in various parameters was performed using RELAP5 and Reactor Analysis and Virtual control ENvironment (RAVEN) tool. Based on the uncertainty analysis, it is concluded that the peak clad temperatures (PCT) are within the limits in all the code runs implying a high-degree of safety margin. However, variation in time to reach the PCT was observed among the code runs and the mean time to reach the PCT was found to be around 8590sec (approximately 2.4 hours). Hence, sufficient time margin is available for human intervention and the operator might have a relatively stress-free state during such an accident scenario. Due to the static nature of the traditional PSA models, the safety margin available was lesser, whereas, with the help of dynamic PSA models, one can demonstrate that the actual available safety margin is more in the present case study and is valuable input from the design point of view.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Virtual Engineering Software Framework for Integrated Biomass Conversion Modeling

This presentation covers the design and implementation of a software tool to systematically connect computational models of unit operations to simulate an integrated process of low-temperature conversion of biomass to fuel. This virtual engineering (VE) software was designed with the overarching goal of connecting unit models written in various programming languages and requiring different computational resources within a single, flexible framework. The models and features currently considered for the VE library include mechanistic models for pretreatment, enzymatic hydrolysis, and aerobic bioreaction; high-fidelity computational fluid dynamics (CFD) simulations for enzymatic hydrolysis and aerobic bioreaction; and the capability to perform techno-economic analyses (TEA) using Aspen Plus, a commercial software package. The CFD models require access to high-performance computing (HPC) resources, so in addition to handling multiple programming languages and interfaces, the VE software must also be capable of interacting with an HPC scheduler to submit, run, and post-process jobs. Using the Python programming language, a new VE software package has been developed that contains functionality to manage the input-output communication between various unit models, schedule simulations to run on NREL's HPC and analyze those results, and interface with existing TEA software workflows. A Jupyter-notebook GUI was also created to solicit user input and provide documentation. In cases where multiple models for a particular unit-operation exist, selection between models is accomplished through a simple checkbox, with the appropriate inputs and outputs being parsed and converted seamlessly in the background. Each operation makes use of a different programming language, but the flow of information from pretreatment to enzymatic hydrolysis to bioreaction is managed with an intuitive, centralized file-communication strategy. In this talk, the programming approach and implementation details of the notebook are presented for multiple possibilities of the conversion process, including a demonstration of the ability to manage HPC resources. Additionally, an example of a sensitivity study of treatment parameters governing the overall conversion outcome is shown which highlights the ease of defining new problems using the VE Notebook workflow and leads into a discussion of ongoing work to enable outer-loop optimization studies.

biofuel↗