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At least 433 records · Page 24

CTF Theory Manual: Version 4.3

Coolant-Boiling in Rod Arrays—Two Fluids (COBRA-TF) is a thermal/hydraulic (T/H) simulation code designed for light water reactor (LWR) vessel analysis. It uses a two-fluid, three-field (i.e., fluid film, fluid drops, and vapor) modeling approach. Both subchannel and three-dimensional Cartesian forms of its governing equations are available for the solution. The code was originally developed by Pacific Northwest Laboratory in 1980, and had been used and modified by several institutions over the last few decades. COBRA-TF also found use at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently rebranded as CTF. CTF was later adopted in the early 2010s by Oak Ridge National Laboratory (ORNL) for use in the Consortium for Advanced Simulation of Light Water Reactors (CASL) program, which led to a significant advancement of the code software quality, modeling accuracy, testing systems, and capabilities for improved support of modeling of common LWR nominal and transient behavior. As part of the improvement process, it was necessary to generate sufficient documentation for the public domain code which had lacked such material upon being adopted by RDFMG. This document serves as a theory manual for CTF, detailing the many two-phase heat transfer, drag, and important accident scenario models contained in the code, as well as the numerical solution process utilized. Additional documents available in the CTF documentation suite include the user manual and verification and validation manual.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A Unified Data Infrastructure for Biological and Environmental Research: A Report from the BER Advisory Committee

The Biological and Environmental Research (BER) program within the U.S. Department of Energy (DOE) Office of Science supports large-scale data generation efforts across its two divisions: Biological Systems Science and Earth and Environmental Systems Sciences. These efforts include user facilities in atmospheric radiation measurements, genomics, metabolomics, proteomics, compute, and imaging. In addition, BER supports the development of plant-based fuels; research in biosystems design, environmental microbiomes, and atmospheric systems; energy flux monitoring; climate-based ecosystem experiments; pathogen biopreparedness; and modeling of climate, urban interfaces, and interactions between people and energy resources. For data access, BER supports community data services at its user facilities, along with specialized data initiatives for Earth and environmental science, climate modeling, genomic and microbial analysis, and multisector dynamics modeling.

54 ENVIRONMENTAL SCIENCES↗

TASK ALLOCATION IN GEO-DISTRIBUTED CYBER-PHYSICAL SYSTEMS

This paper studies the task allocation algorithm for a distributed test facility (DTF), which aims to assemble geo-distributed cyber (software) and physical (hardware in the loop components into a prototype cyber-physical system (CPS). This allows low cost testing on an early conceptual prototype (ECP) of the ultimate CPS (UCPS) to be developed. The DTF provides an instrumentation interface for carrying out reliability experiments remotely such as fault propagation analysis and in-situ testing of hardware and software components in a simulated environment. Unfortunately, the geo-distribution introduces an overhead that is not inherent to the UCPS, i.e. a significant time delay in communication that threatens the stability of the ECP and is not an appropriate representation of the behavior of the UCPS. This can be mitigated by implementing a task allocation algorithm to find a suitable configuration and assign the software components to appropriate computational locations, dynamically. This would allow the ECP to operate more efficiently with less probability of being unstable due to the delays introduced by geo-distribution. The task allocation algorithm proposed in this work uses a Monte Carlo approach along with Dynamic Programming to identify the optimal network configuration to keep the time delays to a minimum.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Task allocation in geo-distributed cyber-physical systems - 256

This paper studies the task allocation algorithm for a distributed test facility (DTF), which aims to assemble geo-distributed cyber (software) and physical (hardware in the loop) components into a prototype cyber-physical system (CPS). This allows low cost testing on an early conceptual prototype (ECP) of the ultimate CPS (UCPS) to be developed. The DTF provides an instrumentation interface for carrying out reliability experiments remotely such as fault propagation analysis and in-situ testing of hardware and software components in a simulated environment. Unfortunately, the geo-distribution introduces an overhead that is not inherent to the UCPS, i.e. a significant time delay in communication that threatens the stability of the ECP and is not an appropriate representation of the behavior of the UCPS. This can be mitigated by implementing a task allocation algorithm to find a suitable configuration and assign the software components to appropriate computational locations, dynamically. This would allow the ECP to operate more efficiently with less probability of being unstable due to the delays introduced by geo-distribution. The task allocation algorithm proposed in this work uses a Monte Carlo approach along with Dynamic Programming to identify the optimal network configuration to keep the time delays to a minimum. (authors)

97 MATHEMATICS AND COMPUTING↗

Evaluation of precipitation indices in suites of dynamically and statistically downscaled regional climate models over Florida

Abstract The present work evaluates historical precipitation and its indices defined by the Expert Team on Climate Change Detection and Indices (ETCCDI) in suites of dynamically and statistically downscaled regional climate models (RCMs) against NOAA’s Global Historical Climatology Network Daily (GHCN-Daily) dataset over Florida. The models examined here are: (1) nested RCMs involved in the North American CORDEX (NA-CORDEX) program, (2) variable resolution Community Earth System Models (VR-CESM), (3) Coupled Model Intercomparison Project phase 5 (CMIP5) models statistically downscaled using localized constructed analogs (LOCA) technique. To quantify observational uncertainty, three in situ-based (PRISM, Livneh, CPC) and three reanalysis (ERA5, MERRA2, NARR) datasets are also evaluated against the station data. The reanalyses and dynamically downscaled RCMs generally underestimate the magnitude of the monthly precipitation and the frequency of the extreme rainfall in summer. The models forced with CanESM2 miss the phase of the seasonality of extreme precipitation. All models and reanalyses severely underestimate both the mean and interannual variability of mean wet-day precipitation (SDII), consecutive dry days (CDD), and overestimate consecutive wet days (CWD). Metric analysis suggests large uncertainty across NA-CORDEX models. Both the LOCA and VR-CESM models perform better than the majority of models. Overall, RegCM4 and WRF models perform poorer than the median model performance. The performance uncertainty across models is comparable to that in the reanalyses. Specifically, NARR performs poorer than the median model performance in simulating the mean indices and MERRA2 performs worse than the majority of models in capturing the interannual variability of the indices.

54 ENVIRONMENTAL SCIENCES↗

A temporal hierarchy underpins the transcription factor–DNA interactome of the maize UPR

Adverse environmental conditions reduce crop productivity and often increase the load of unfolded or misfolded proteins in the endoplasmic reticulum (ER). This potentially lethal condition, known as ER stress, is buffered by the unfolded protein response (UPR), a set of signaling pathways designed to either recover ER functionality or ignite programmed cell death. Despite the biological significance of the UPR to the life of the organism, the regulatory transcriptional landscape underpinning ER stress management is largely unmapped, especially in crops. To fill this significant knowledge gap, we performed a large–scale systems–level analysis of the protein–DNA interaction (PDI) network in maize (Zea mays). Using 23 promoter fragments of six UPR marker genes in a high–throughput enhanced yeast one–hybrid assay, we identified a highly interconnected network of 262 transcription factors (TFs) associated with significant biological traits and 831 PDIs underlying the UPR. We established a temporal hierarchy of TF binding to gene promoters within the same family as well as across different families of TFs. Cistrome analysis revealed the dynamic activities of a variety of cis–regulatory elements (CREs) in ER stress–responsive gene promoters. By integrating the cistrome results into a TF network analysis, we mapped a subnetwork of TFs associated with a CRE that may contribute to UPR management. Lastly, we validated the role of a predicted network hub gene using the Arabidopsis system. The PDIs, TF networks, and CREs identified in our work are foundational resources for understanding transcription–regulatory mechanisms in the stress responses and crop improvement.

59 BASIC BIOLOGICAL SCIENCES↗

An analysis of physics limited dispatch of nuclear renewable integrated energy systems using deep reinforcement learning and dynamic modeling

Previous approaches to dispatching nuclear integrated energy systems (NIES) have focused on the profitability and flexibility of these systems to operate on energy grids with highly variable pricing. However, due to the complexity involved in modeling and designing these systems, there has been less emphasis on ensuring that these dispatch strategies are physically achievable. It is imperative to develop methods that allow the system to remain within the desired NIES operating conditions and perform this based on realistic limited forecasted information. This research employs next generation artificial intelligence, namely deep reinforcement learning (DRL), and a dynamic system model written in Modelica to find a safe and profitable dispatch strategy for a solar nuclear hybrid design. The DRL agent is shown to find a novel dispatch strategy that manages both power ramping and power levels while respecting operational limits. This DRL-based dispatch is compared to other dispatching strategies including an optimal design solution from mixed integer linear programming (MILP). It is found that incorporating the physics of such a tightly coupled NIES limits the profitability of the MILP-based dispatch strategy. As a result, the MILP solution overestimates the design’s generated revenue. In contrast, DRL significantly reduces the number of breaches of safe operational conditions during energy arbitrage while maintaining profitability. Furthermore, this work paves the way for a more detailed assessment of NIES profitability and could be used to aid operator decisions on future NIES projects.

14 - SOLAR ENERGY↗

LungMAP: The Molecular Atlas of Lung Development Program

The National Heart, Lung, and Blood Institute is funding an effort to create a molecular atlas of the developing lung (LungMAP) to serve as a research resource and public education tool. The lung is a complex organ with lengthy development time driven by interactive gene networks and dynamic cross talk among multiple cell types to control and coordinate lineage specification, cell proliferation, differentiation, migration, morphogenesis, and injury repair. A better understanding of the processes that regulate lung development, particularly alveologenesis, will have a significant impact on survival rates for premature infants born with incomplete lung development and will facilitate lung injury repair and regeneration in adults. A consortium of four research centers, a data coordinating center, and a human tissue repository provides high-quality molecular data of developing human and mouse lungs. LungMAP includes mouse and human data for cross correlation of developmental processes across species. LungMAP is generating foundational data and analysis, creating a web portal for presentation of results and public sharing of data sets, establishing a repository of young human lung tissues obtained through organ donor organizations, and developing a comprehensive lung ontology that incorporates the latest findings of the consortium. The LungMAP website (www.lungmap.net) currently contains more than 6,000 high-resolution lung images and transcriptomic, proteomic, and lipidomic human and mouse data and provides scientific information to stimulate interest in research careers for young audiences. This paper presents a brief description of research conducted by the consortium, database, and portal development and upcoming features that will enhance the LungMAP experience for a community of users.

60 APPLIED LIFE SCIENCES↗

Multi-objective sizing and dispatch for building thermal and battery storage towards economic and environmental synergy

The role of building thermal and battery storage is pivotal in advancing smart cities and achieving sustainability goals through effective energy management. Despite their significance, there are several limitations in the sizing approach and value stream analysis with various objectives for their widespread adoption in buildings. This work proposes a flexible and scalable multi-objective optimization framework for optimal sizing and dispatch of building thermal and battery storage, addressing conflicting objectives simultaneously using mixed-integer linear programming. The weighted-sum method is adapted, combining multiple objectives into a single function. The two-stage procedure iterates over different weights, generating optimal solutions and forming the Pareto front. Case studies are performed to assess the energy, economic, and environmental benefits of building energy storage systems for a large office building in three climate locations. The results demonstrate that the proposed framework efficiently determines optimal sizing and dispatch strategies, addressing the balance between economic viability and emission reduction. The dynamic relationship between time-of-use energy charges and emission factors leads to significantly different strategies based on whether economic or environmental concerns are prioritized. This research enhances our understanding of the benefits of TES and BES systems in buildings, providing valuable guidance to stakeholders.

25 ENERGY STORAGE↗

An interface for the direct coupling of small liquid samples to AMS

We describe the moving wire interface attached to the 1-MV AMS system at LLNL’s Center for Accelerator Mass Spectrometry for the analysis of nonvolatile liquid samples as either discrete drops or from the direct output of biochemical separatory instrumentation, such as high-performance liquid chromatography (HPLC). Discrete samples containing at least a few 10 s of nanograms of carbon and as little as 50 zmol 14 C can be measured with a 3–5% precision in a few minutes. The dynamic range of our system spans approximately 3 orders in magnitude. Sample to sample memory is minimized by the use of fresh targets for each discrete sample or by minimizing the amount of carbon present in a peak generated by an HPLC containing a significant amount of 14 C. As a result, liquid sample AMS provides a new technology to expand our biomedical AMS program by enabling the capability to measure low-level biochemicals in extremely small samples that would otherwise be inaccessible.

14C↗

SU-E-T-479: IMRT Plan Recalculation in Patient Based On Dynalog Data and the Effect of a Single Failing MLC Motor

Purpose: Using Linac dynamic logs (Dynalogs) we evaluate the impact of a single failing MLC motor on the deliverability of an IMRT plan by assessing the recalculated dose volume histograms (DVHs) taking the delivered MLC positions and beam hold-offs into consideration. Methods: This is a retrospective study based on a deteriorating MLC motor (leaf 36B) which was observed to be failing via Dynalog analysis. To investigate further, Eclipse-importable MLC files were generated from Dynalogs to recalculate the actual delivered dose and to assess the clinical impact through DVHs. All deliveries were performed on a Varian 21EX linear accelerator equipped with Millennium-120 MLC. The analysis of Dynalog files and subsequent conversion to Eclipse-importable MLC files were all performed by in-house programming in Python. Effects on plan DVH are presented in the following section on a particular brain-IMRT plan which was delivered with a failing MLC motor which was then replaced. Results: Global max dose increased by 13.5%, max dose to the brainstem PRV increased by 8.2%, max dose to the optic chiasm increased by 7.6%, max dose to optic nerve increased by 8.8% and the mean dose to the PTV increased by 7.9% when comparing the original plan to the fraction with the failing MLC motor. The reason the dose increased was due to the failure being on the B-bank which is the lagging side on a sliding window delivery, therefore any failures on this side will cause an over-irradiation as the B-bank leaves struggles to keep the window from growing. Conclusion: Our findings suggest that a single failing MLC motor may jeopardize the entire delivery. This may be due to the bad MLC motor drawing too much current causing all MLCs on the same bank to underperform. This hypothesis will be investigated in a future study.

60 APPLIED LIFE SCIENCES↗

Exploiting variability for energy optimization of parallel programs

Here in this paper we present optimizations that use DVFS mechanisms to reduce the total energy usage in scientific applications. Our main insight is that noise is intrinsic to large scale parallel executions and it appears whenever shared resources are contended. The presence of noise allows us to identify and manipulate any program regions amenable to DVFS. When compared to previous energy optimizations that make per core decisions using predictions of the running time, our scheme uses a qualitative approach to recognize the signature of executions amenable to DVFS. By recognizing the "shape of variability" we can optimize codes with highly dynamic behavior, which pose challenges to all existing DVFS techniques. We validate our approach using offline and online analyses for one-sided and two-sided communication paradigms. We have applied our methods to NWChem, and we show best case improvements in energy use of 12% at no loss in performance when using online optimizations running on 720 Haswell cores with one-sided communication. With NWChem on MPI two-sided and offline analysis, capturing the initialization, we find energy savings of up to 20%, with less than 1% performance cost.

97 MATHEMATICS AND COMPUTING↗

CICART Center For Integrated Computation And Analysis Of Reconnection And Turbulence

CICART is a partnership between the University of New Hampshire (UNH) and Dartmouth College. CICART addresses two important science needs of the DoE: the basic understanding of magnetic reconnection and turbulence that strongly impacts the performance of fusion plasmas, and the development of new mathematical and computational tools that enable the modeling and control of these phenomena. The principal participants of CICART constitute an interdisciplinary group, drawn from the communities of applied mathematics, astrophysics, computational physics, fluid dynamics, and fusion physics. It is a main premise of CICART that fundamental aspects of magnetic reconnection and turbulence in fusion devices, smaller-scale laboratory experiments, and space and astrophysical plasmas can be viewed from a common perspective, and that progress in understanding in any of these interconnected fields is likely to lead to progress in others. The establishment of CICART has strongly impacted the education and research mission of a new Program in Integrated Applied Mathematics in the College of Engineering and Applied Sciences at UNH by enabling the recruitment of a tenure-track faculty member, supported equally by UNH and CICART, and the establishment of an IBM-UNH Computing Alliance. The proposed areas of research in magnetic reconnection and turbulence in astrophysical, space, and laboratory plasmas include the following topics: (A) Reconnection and secondary instabilities in large high-Lundquist-number plasmas, (B) Particle acceleration in the presence of multiple magnetic islands, (C) Gyrokinetic reconnection: comparison with fluid and particle-in-cell models, (D) Imbalanced turbulence, (E) Ion heating, and (F) Turbulence in laboratory (including fusion-relevant) experiments. These theoretical studies make active use of three high-performance computer simulation codes: (1) The Magnetic Reconnection Code, based on extended two-fluid (or Hall MHD) equations, in an Adaptive Mesh Refinement (AMR) framework, (2) the Particle Simulation Code, a fully electromagnetic 3D Particle-In-Cell (PIC) code that includes a collision operator, and (3) GS2, an Eulerian, electromagnetic, kinetic code that is widely used in the fusion program, and simulates the nonlinear gyrokinetic equations, together with a self-consistent set of Maxwell’s equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Elucidation of the Reaction Mechanism for High-Temperature Water Gas Shift over an Industrial-Type Copper–Chromium–Iron Oxide Catalyst

The water gas shift (WGS) reaction is of critical importance for the chemical industry, as it constitutes, coupled with methane reforming, the main industrial route to produce hydrogen. Copper–chromium–iron oxide-based catalysts have been widely used for the high-temperature WGS reaction industrially. The WGS reaction mechanism by the CuCrFeO x catalyst has been debated for years, mainly between a “redox” mechanism involving the participation of atomic oxygen from the catalyst and an “associative” mechanism proceeding via a surface formate-like intermediate. Here, advanced in situ characterization techniques (infrared spectroscopy, temperature-programmed surface reaction (TPSR), near-ambient pressure XPS (NAP-XPS), and inelastic neutron scattering (INS)) were applied to determine the nature of the catalyst surface and identify surface intermediate species under WGS reaction conditions. The surface of the CuCrFeO x catalyst is found to be dynamic and becomes partially reduced under WGS reaction conditions, forming metallic Cu nanoparticles on Fe 3 O 4 . Neither in situ IR not INS spectroscopy detect the presence of surface formate species during WGS. TPSR experiments demonstrate that the evolution of CO 2 and H 2 from the CO/H 2 O reactants follows different kinetics than the evolution of CO 2 and H 2 from HCOOH decomposition (molecule mimicking the associative mechanism). Steady-state isotopic transient kinetic analysis (SSITKA) (CO + H 2 16 O → CO + H 2 18 O) exhibited significant 16 O/ 18 O scrambling, characteristic of a redox mechanism. Computed activation energies for elementary steps for the redox and associative mechanism by density functional theory (DFT) simulations indicate that the redox mechanism is favored over the associative mechanism. The combined spectroscopic, computational, and kinetic evidence in the present study finally resolves the WGS reaction mechanism on the industrial-type high-temperature CuCrFeO x catalyst that is shown to proceed via the redox mechanism.

SSITKA↗

Net Shape Fabricated Low Cost MHK Pass-Through the Hub Turbine Blades with Integrated Health Management Technology

The primary objective of this project is to develop a three-blade MHK rotor with low manufacturing and maintenance costs. The proposed program will design, fabricate and test a novel half-scale low cost, net shape fabricated single piece three-blade MHK rotor with integrated health management technology to demonstrate significant Capital Expenditures (CAPEX) and Operational Expenditures (OPEX) cost reductions due to the novel design and manufacturing process. The proposed project is divided into three major tasks: Task 1: Single Piece Three-blade Kinetic Hydropower System (KHPS) Rotor Full-Scale and Half-Scale Design; Task 2: Composite Manufacturing Trials and Half-Scale Prototype Rotor Fabrication; and Task 3: Material Characterization and Half-Scale Prototype Test and Evaluation. These three tasks include design and analysis of full-scale and half-scale three-blade rotor prototypes using computational fluid dynamics (CFD) and finite-element analysis (FEA), demonstration of a novel half-scale net shape fabrication process, determination of a fatigue threshold composite strain allowable, three-blade rotor mold design, manufacture of half-scale rotor clam shell mold, three-blade rotor test fixture design and fabrication, development of final manufacturing and test plans, manufacture of the half-scale net shape composite single blade and three-blade prototypes, and test and evaluation of the half-scale rotor.

16 TIDAL AND WAVE POWER↗

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

Computational simulation of non-adiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as internal conversion, energy transfer, charge separation, and spatial localization of excitons, to name a few. Here, we report an implementation of the fewest-switches surface hopping algorithm in the NWChem computational chemistry program. Here the surface hopping method is combined with linear-response time-dependent density functional theory calculations of adiabatic excited state potential energy surfaces. To treat quantum transitions between arbitrary electronic Born{Oppenheimer states, we have implemented both numerical and analytical differentiation schemes for derivative non-adiabatic couplings. A numerical approach for the time-derivative non-adiabatic couplings together with an analytical method for calculating non-adiabatic coupling vectors is an efficient combination for surface hopping approaches. Additionally, electronic decoherence schemes and a state reassigned unavoided crossings algorithm are also implemented to improve the accuracy of the simulated dynamics and to handle trivial unavoided crossings. We apply our code to study the ultrafast decay of photoexcited benzene, including a detailed analysis of the potential energy surface, population decay time scales, and vibrational coordinates coupled to the excitation dynamics. The development presented in this work is a baseline for future implementations of more sophisticated frameworks for simulating of non-adiabatic molecular dynamics in NWChem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis

Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed

97 MATHEMATICS AND COMPUTING↗

Prediction Models for Dynamic Demand Response

As Smart Grids move closer to dynamic curtailment programs, Demand Response (DR) events will become necessary not only on fixed time intervals and weekdays predetermined by static policies, but also during changing decision periods and weekends to react to real-time demand signals. Unique challenges arise in this context vis-a-vis demand prediction and curtailment estimation and the transformation of such tasks into an automated, efficient dynamic demand response (D 2 R) process. While existing work has concentrated on increasing the accuracy of prediction models for DR, there is a lack of studies for prediction models for D 2 R, which we address in this paper. Our first contribution is the formal definition of D 2 R, and the description of its challenges and requirements. Our second contribution is a feasibility analysis of very-short-term prediction of electricity consumption for D 2 R over a diverse, large-scale dataset that includes both small residential customers and large buildings. Our third, and major contribution is a set of insights into the predictability of electricity consumption in the context of D 2 R. Specifically, we focus on prediction models that can operate at a very small data granularity (here 15-min intervals), for both weekdays and weekends - all conditions that characterize scenarios for D 2 R. We find that short-term time series and simple averaging models used by Independent Service Operators and utilities achieve superior prediction accuracy. We also observe that workdays are more predictable than weekends and holiday. Also, smaller customers have large variation in consumption and are less predictable than larger buildings. Key implications of our findings are that better models are required for small customers and for non-workdays, both of which are critical for D 2 R. Also, prediction models require just few days’ worth of data indicating that small amounts of historical training data can be used to make reliable predictions, simplifying the complexity of big data challenge associated with D 2 R.

Aman, Saima↗