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TChem 2.0
The TChem toolkit is an object-oriented C++ software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provides capabilities for thermodynamic properties and gas-phase and surface chemistry. The computations rely on the Kokkos framework for parallel execution on many-core and GPU-based platforms. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. SAND2021-2752 O
Pyomo v6.2
SAND2022-4010 O Pyomo supports the formulation and analysis of mathematical models for complex optimization applications. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
Strategic styles of hardware product development could accelerate commercialization in cleantech startups
Hardware-based startups risk having longer times-to-market, deterring investment in the clean technologies that are critical to a sustainable future. We interviewed 55 leaders at hardware startups, 20 of which are cleantech, mapped their development timelines, and found prototyping to be the longest development step (median of 19 weeks per prototype) regardless of prototype complexity or iteration. Qualitative interview analysis reveals the prototyping team’s choice of development style is a major factor affecting timeline. We define two development styles: natural and structured, typified by free-form exploration and rule-based execution, respectively. On average, natural development takes 35% less time than structured, and is thus preferred for early iterations, but adopting structure at strategic points is needed for timely commercialization. Critical points of transition to a structured style include adding new team members or engaging external partners, which demand clear communication and expectations. When pivoting to a new product or market, returning to a natural style is beneficial.
Nuclear Criticality Safety Data Book
The objective of this document is to support the revision of criticality safety process studies (CSPSs) for the Uranium Processing Facility (UPF) at the Y-12 National Security Complex (Y-12). This design analysis and calculation (DAC) document contains development and justification for generic inputs typically used in Nuclear Criticality Safety (NCS) DACs to model both normal and abnormal conditions of processes at UPF to support CSPSs. This will provide consistency between NCS DACs and efficiency in preparation and review of DACs, as frequently used data are provided in one reference source.
Using EMIS to Identify Top Opportunities for Commercial Building Efficiency
Energy Management and Information Systems (EMIS) comprise a broad family of tools and services to manage commercial building energy use. These technologies offer a mix of capabilities to store, display, and analyze energy use and system data, and in some cases, provide control. EMIS technologies enable 10–20 percent site energy savings in best practice implementations. Energy Information System (EIS) and Fault Detection and Diagnosis (FDD) systems are two key technologies in the EMIS family. Energy Information Systems are broadly defined as the web-based software, data acquisition hardware, and communication systems used to analyze and display building energy performance. At a minimum, an EIS provides daily, hourly or sub-hourly interval meter data at the whole-building level, with graphical and analytical capability. Fault Detection and Diagnosis systems automatically identify heating, ventilation, and air-conditioning (HVAC) system or equipment-level performances issues, and in some cases are able to isolate the root causes of the problem. They use computer algorithms to continuously analyze system-level operational data to detect faults and diagnose their causes. Many FDD tools integrate the trend log data from a Building Automation System (BAS) but otherwise are stand-alone software packages; other types of FDD tools are implemented as “on-board” equipment-embedded diagnostics. (This document focuses on the former.) Analysis approaches adopted in FDD technologies span a variety of techniques from rule-based methods to process history-based approaches. FDD tools automate investigations that can be conducted via manual data inspection by someone with expert knowledge, thereby expanding accessibility and breath of analysis opportunity, and also reducing complexity.
Supplement to the NUBOW-3D Manual
The NUBOW-3D code (NUBOW) developed in 1978 is a custom FORTRAN analysis code that models the complex mechanical interaction of the fuel assemblies and the core restraint system in response to the effects of thermal expansion and irradiation swelling and creep. NUBOW-3D models the fuel assembly ducts as beams with springs representing the contact between ducts. The core temperature profile and neutron flux profiles are provided at various times during the planned operation of the reactor. NUBOW then calculates the changing shapes of the fuel assemblies and their equilibrium positions within the core restraints. An optional post-processing step calculates the reactivity changes based on new positions of the fuel assemblies using input displacement reactivity WORTHS. Understanding this reactivity change is a key feature to the inherent safety of a fast reactor core. NUBOW was developed to support the design of limited free bow core restraint systems. The NUBOW software was modified in 1987 but the documentation of the upgrades was not completed due to abrupt funding cuts. In the last few years, the software has been ported to a Windows platform using a current FORTRAN compiler and additional changes have been made including consolidating the code to a single executable. While the original NUBOW manual [1] written in 1978 provides an excellent description of the code and input parameters, it lacks the additional features added in the upgrades and in some cases describes features that are no longer operable. This report attempts to bridge the information gap between the original manual and the current state of the software.
Heat Exchanger Intensification Through Powder Processing and Enhanced Design (HIPPED)
High intensity, supercritical CO 2 heat exchangers capable of operating at temperatures between 800 and 1100 ˚C and pressures greater than 80 bar are considered a critical component for high efficiency power generation and a range of next-generation industrial processes. A novel heat exchanger concept was proposed in this project. The proposed concept involved a plate-type architecture with three-dimensional fins, called twisted s-shaped fins, that capitalize on additive manufacturing. Four manufacturing processes were studied to realize the complex envisioned design: press and sinter of metallic powders, directed energy deposition, laser powder bed fusion, and a novel powder bed process involving a photoreactive polymer called SEAM (scalable expeditious additive manufacturing), that later was developed at MSU. The team was able to manufacture subscale heat exchangers using laser powder bed fusion (LPBF) and SEAM. The team settled on using SEAM as a final manufacturing approach due to its very low cost. The SEAM-manufactured heat exchanger, however, when tested under pressure, exhibited leaks and the process still requires further development beyond the timeline of the project. To support the heat exchanger design and testing, the team developed a new high temperature flow loop allowing testing under high temperature and pressure. Computational modeling of the heat exchanger was also performed for the twisted s-shaped fins and the computations were validated with experimental data. The new twisted fins resulted in enhanced heat transfer and reduced pressure drop. To further minimize pressure drop in the plate heat exchanger, the team also developed a simplified model for flow maldistribution in the manifolds, providing a new tool for designers that eliminates the need for complex CFD calculations. A technoeconomic analysis was also developed to contrast SEAM with LPBF, this tool indicated that SEAM is several times less costly and offer significant promises as a rapid low cost additive manufacturing process for metallic systems.
6G Sparse Transmitarray
This powerpoint presents a sparse transmitarray design for 6G technology. The proposed approach leverages aperiodic arrays with large inter-element spacings, offering grating lobe-free operation, enhanced gain, and narrow beamwidths. The transmitarray topology, designed for sub-THz and THz frequencies, simplifies feed-network complexity, and minimizes losses. Numerical analysis and full wave simulation results show this approach is feasible.
DGaaS: GPU as a Service on Distributed Computing System
In the rapidly evolving landscape of scientific computing, Graphics Processing Units (GPUs) have become indispensable for their unparalleled ability to handle parallel tasks in complex calculations, simulations, and data analysis. Their utility is further magnified in machine learning and AI applications, where they significantly accelerate model training and predictive analytics. Within this context, the Triton Inference Server emerges as a pivotal open-source tool, specializing in AI inferencing and optimizing GPU utilization across various platforms and frameworks. This paper presents an in-depth study on distributed High Throughput Computing (HTC), specifically focusing on the HTCondor framework and its resource provisioning tools, GlideinWMS and HEPCloud. These systems enable large-scale scientific experiments like CMS and DUNE to efficiently access and utilize vast computational resources. The paper explores the core architectural components of GlideinWMS, including jobs, user pools, and worker nodes, and discusses their integration with GPUs and the Triton server. The primary aim of this research is to develop a solution that optimizes GPU utilization by leveraging Glideins and containers. This approach allows computational jobs, particularly those involving AI models, to use GPUs only when essential, thereby facilitating efficient sharing of limited GPU resources. To validate this architecture, the study conducted three key tests involving custom scripts, container-based servers, and Triton server deployments. However, the study faces challenges, notably in locating the Triton server and ensuring secure remote access. To address these issues, future work will focus on developing a proxy mechanism and enhancing security protocols. In conclusion, this study offers a comprehensive roadmap for effective and efficient GPU utilization in distributed High Throughput Computing. It aims to contribute significantly to the scientific community by solving pressing problems and implementing robust solutions in collaboration with the GlideinWMS and HEPCloud teams. The research sets the stage for a more efficient, scalable, and cost-effective paradigm in scientific computing.
Arsenic Exposure Causes Global Changes in the Metalloproteome of Escherichia coli
Arsenic is a toxic metalloid with differential biological effects, depending on speciation and concentration. Trivalent arsenic (arsenite, AsIII) is more toxic at lower concentrations than the pentavalent form (arsenate, AsV). In E. coli, the proteins encoded by the arsRBC operon are the major arsenic detoxification mechanism. Our previous transcriptional analyses indicate broad changes in metal uptake and regulation upon arsenic exposure. Currently, it is not known how arsenic exposure impacts the cellular distribution of other metals. This study examines the metalloproteome of E. coli strains with and without the arsRBC operon in response to sublethal doses of AsIII and AsV. Size exclusion chromatography coupled with inductively coupled plasma mass spectrometry (SEC-ICPMS) was used to investigate the distribution of five metals (56Fe, 24Mg, 66Zn, 75As, and 63Cu) in proteins and protein complexes under native conditions. Parallel analysis by SEC-UV-Vis spectroscopy monitored the presence of protein cofactors. Together, these data reveal global changes in the metalloproteome, proteome, protein cofactors, and soluble intracellular metal pools in response to arsenic stress in E. coli. This work brings to light one outcome of metal exposure and suggests that metal toxicity on the cellular level arises from direct and indirect effects.
Cavitand-Mediated Photodimerization of Chalcones: The Effect of Supramolecular Influences and Temperature on Reaction Selectivity
The photocycloaddition (PCA) of chalcones represents an important reaction pathway for accessing substituted cyclobutanes, which is a molecular framework with utility in synthetic chemistry, materials science, and medicine. In the past, our group has demonstrated the utility of the large cavity of γ-CD as a container for encapsulating two photo reactants for directing the PCA of several classes of aryl alkenes with high stereo- and regioselectivity: the cavitand-mediated photodimerization (CMP) approach. The CMP of chalcones reported in this work further demonstrates the effectiveness of this approach as high yields of dimers were observed in the photoreactions, while they were non-reactive in the solid state and yielded only the isomerization product in homogeneous media. The γ-CD CMP of chalcones yielded predominantly dimerized products in very good to high yields (>70%), composed of a mixture of three dimers in different proportions with syn HH as the major product. Computational analysis of the ground state complex structures revealed a strong correlation between the stability of the complex and predominance of the stereoisomer in the mixture. Further insights were deduced from temperature-dependence studies, which showed a shift in dimer selectivity tending towards a single stereoisomer.
Introducing the Video In Situ Snowfall Sensor (VISSS)
The open-source Video In Situ Snowfall Sensor (VISSS) is introduced as a novel instrument for the characterization of particle shape and size in snowfall. The VISSS consists of two cameras with LED backlights and telecentric lenses that allow accurate sizing and combine a large observation volume with relatively high pixel resolution and a design that limits wind disturbance. VISSS data products include various particle properties such as maximum extent, cross-sectional area, perimeter, complexity, and sedimentation velocity. Initial analysis shows that the VISSS provides robust statistics based on up to 10 000 unique particle observations per minute. Comparison of the VISSS with the collocated PIP (Precipitation Imaging Package) and Parsivel instruments at Hyytiälä, Finland, shows excellent agreement with the Parsivel but reveals some differences for the PIP that are likely related to PIP data processing and limitations of the PIP with respect to observing smaller particles. The open-source nature of the VISSS hardware plans, data acquisition software, and data processing libraries invites the community to contribute to the development of the instrument, which has many potential applications in atmospheric science and beyond.
Bayesian performance evaluation of evapotranspiration models based on eddy covariance systems in an arid region
Abstract. Evapotranspiration (ET) is a major component of the land surface processinvolved in energy fluxes and energy balance, especially in the hydrologicalcycle of agricultural ecosystems. While many models have been developed aspowerful tools to simulate ET, there is no agreement on which model bestdescribes the loss of water to the atmosphere. This study focuses on twoaspects, evaluating the performance of four widely used ET models andidentifying parameters, and the physical mechanisms that havesignificant impacts on the model performance. The four tested models arethe Shuttleworth–Wallace (SW) model, Penman–Monteith (PM) model,Priestley–Taylor and Flint–Childs (PT–FC) model, and advection–aridity (AA)model. By incorporating the mathematically rigorous thermodynamicintegration algorithm, the Bayesian model evidence (BME) approach is adoptedto select the optimal model with half-hourly ET observations obtained at aspring maize field in an arid region. Our results reveal that the SW model has thebest performance, and the extinction coefficient is not merely partitioningthe total available energy into the canopy and surface but also includingthe energy imbalance correction. The extinction coefficient is wellconstrained in the SW model and poorly constrained in the PM model but notconsidered in PT–FC and AA models. This is one of the main reasons that theSW model outperforms the other models. Meanwhile, the good fitting of SWmodel to observations can counterbalance its higher complexity. In addition,the detailed analysis of the discrepancies between observations and modelsimulations during the crop growth season indicate that explicit treatmentof energy imbalance and energy interaction will be the primary way offurther improving ET model performance.
pyomocontrib_simplemodel v. 1.0
Pyomo supports the formulation and analysis of mathematical models for complex optimization applications. This library extends the API of Pyomo to include a simple modeling representation: a list of objectives and constraints.
Efficient thermo-mechanical simulation approaches for arc-and-wire based additive manufacturing
This study aims at the thermo-mechanical features inherent with the arc and wire metal deposition process to advance the structural simulation of additive manufacturing. Simulation approaches including iterative substructure method (ISM), dynamic mesh refining method (DMRM), and graphics processing unit (GPU) based explicit FEM code (GPU code) were developed for accelerating stress analysis and compared in terms of efficiency and accuracy. ISM and DMRM both take advantage of the strong nonlinearity phenomenon near the moving heat source, by reducing the global iterations and refining the local mesh respectively. The explicit FEM code was accelerated by a mass scaling technique based on the inherent strain concept. Two large parts by wire and arc additive manufacturing were analyzed, and the numerical results agreed very well with each other. The predicted distortion and residual stresses in the deposited layers were validated by experimental measurement. Compared with commercial software ABAQUS, the novel approaches reduced the computation cost substantially without compromising on accuracy. GPU code shows the highest computation efficiency (x30~70), while DMRM and ISM has an acceleration factor of x9 and x3 respectively. Owing to the minimum model simplification, such advanced simulation approaches will be very useful for structural analysis of additive manufacturing with complex deposition paths and product geometry.
MATBOX, an Open-Source Microstructure Analysis Toolbox for Meshing, Generation, Segmentation, and Characterization of 3D Heterogenous Volumes
Battery performance is strongly correlated with electrode microstructural properties. To account for its impact, lithium-ion battery (LIB) models either abstract the microstructural heterogeneity of composite electrodes using effective macroscopic properties (macro- or meso- scale models) or directly solve the system of equations on the microstructure geometry or mesh (microstructure-scale models). Therefore, to be adequate, both families of models require information from the microstructure geometry, which can be provided by the numerical tool presented in this work. MATBOX is a MATLAB open-source application [1] developed by NREL for performing various microstructure-related tasks including microstructure numerical generation, image filtering and microstructure segmentation, microstructure characterization and correlation, visualization, and microstructure meshing. MATBOX was originally developed for the analysis of LIB electrode microstructures; however, the algorithms provided by the toolbox are widely applicable to other heterogeneous materials. The toolbox provides a user-friendly experience thanks to a Graphical-User Interface, requires no coding by the user, and is well documented. This presentation will illustrate various MATBOX features for the characterization of a LIB electrode, including a fully automated Representative Volume Element (RVE) analysis, the numerical generation of complex 'virtual' microstructure, including dual-layer electrodes and carbon-binder additive phase, and the meshing of a complex NMC/graphite full cell microstructure suitable for 3D finite-element modeling. Other modules (segmentation, visualization, and correlation) will be briefly presented. Thanks to its modular, open-source approach, MATBOX can easily incorporate third-party algorithms to eventually build a standard in the field that will benefit the whole scientific community. Effective diffusion coefficient [2], additive phase numerical generation [3], and meshing [4] third-party algorithms have been already integrated in the toolbox with more to come.
Graphite Research Reactor (RFT) Spectrometric Investigation During Dismantling - 17006
Dismantling of research reactors are carried out at the National Research Centre 'Kurchatov Institute'. Technical start-up of the 20 MW capacity experimental graphite water cooling reactor (RFT) was started up in 1952. During experimental work, some accidents, followed by a pollution of a graphite blocks by fission products of nuclear fuel, took place. After 10 years working period the reactor was shut down. The fuel was removed and the reactor was partially dismantled. Reactor graphite stack (cylinder 380 cm high and 260 cm in diameter) was isolated. RFT reactor dismantling was began in 2015. Video investigation of reactor channels in graphite stack was made before dismantling. Graphite in channels near active zone of reactor was destroyed. Measurements of exposure dose rate inside the channels near active zone showed value up to 2 Sv. The samples were taken from different layers of stack during graphite blocks removing from the reactor. Complex α-, β-, γ- spectrometric analysis of this samples was made. The graphite blocks were contaminated by fuel components and its fission products. It was found that {sup 137}Cs and {sup 90}Sr were the main contamination radionuclides in graphite. After graphite block removing and reactor vessel bottom cleaning, exposure dose rate reached 5-7 mSv/h at upper level of the reactor vessel and at the bottom ∼40 mSv/h at the bottom. Gamma-spectrometric analysis of reactor vessel was made. These measurements showed that activated in iron reactor vessel {sup 60}Co made the main contribution to exposure dose rate. After reactor vessel dismantling exposure dose rate reached 2 mSv/h at upper level of the reactor vessel and∼ 3 mSv/h at the bottom. (authors)