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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Design Choices for Thermofluid Flow Components and Systems that are Exported as Functional Mockup Units

This paper discusses design decisions for exporting Modelica thermofluid flow components as Functional Mockup Units. The purpose is to provide guidelines that will allow building energy simulation programs and HVAC equipment manufacturers to effectively use FMUs for modeling of HVAC components and systems. We provide an analysis for direct input-output dependencies of such components and discuss how these dependencies can lead to algebraic loops that are formed when connecting thermofluid flow components. Based on this analysis, we provide recommendations that increase the computing efficiency of such components and systems that are formed by connecting multiple components. We explain what code optimizations are lost when providing thermofluid flow components as FMUs rather than Modelica code. We present an implementation of a package for FMU export of such components, explain the rationale for selecting the connector variables of the FMUs and finally provide computing benchmarks for different design choices. It turns out that selecting temperature rather than specific enthalpy as input and output signals does not lead to a measurable increase in computing time, but selecting nine small FMUs rather than a large FMU increases computing time by 70%.

Wetter, Michael↗
DOE OSTI2023

Dynamic modeling and simulation of pressure swing adsorption processes using toPSAil

Pressure swing adsorption (PSA) has attracted significant recent interest for chemical process intensification due to its potential for high energy efficiency and amenability to small, modular designs. However, the lack of simulation tools that are readily available, transparent, and trusted, has been identified as a serious impediment to widespread adoption of PSA, as well as to further research on PSA modeling, numerical solution, optimization, and control. This paper presents a complete framework for dynamic modeling and simulation of PSA processes and its implementation in an open-source simulator called toPSAil. Further, the presentation is tutorial and includes many modeling and implementation details often overlooked in existing literature. Novel methods are presented for handling flow reversals and implementing various pressure–flow relationships, along with controlled boundary conditions. Finally, the code contains several innovations designed to improve efficiency and reduce the extensive trial-and-error tuning often required to produce a working PSA cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

SU-E-T-580: On the Significance of Model Based Dosimetry for Breast and Head and Neck 192Ir HDR Brachytherapy

Purpose: To assess the dosimetric and radiobiological differences between TG43-based and model-based dosimetry in the treatment planning of {sup 192}Ir HDR brachytherapy for breast and head and neck cancer. Methods: Two cohorts of 57 Accelerated Partial Breast Irradiation (APBI) and 22 head and neck (H&N) patients with oral cavity carcinoma were studied. Dosimetry for the treatment plans was performed using the TG43 algorithm of the Oncentra Brachy v4.4 treatment planning system (TPS). Corresponding Monte Carlo (MC) simulations were performed using MCNP6 with input files automatically prepared by the BrachyGuide software tool from DICOM RT plan data. TG43 and MC data were compared in terms of % dose differences, Dose Volume Histograms (DVHs) and related indices of clinical interest for the Planning Target Volume (PTV) and the Organs-At-Risk (OARs). A radiobiological analysis was also performed using the Equivalent Uniform Dose (EUD), mean survival fraction (S) and Tumor Control Probability (TCP) for the PTV, and the Normal Tissue Control Probability (N TCP) and the generalized EUD (gEUD) for the OARs. Significance testing of the observed differences performed using the Wilcoxon paired sample test. Results: Differences between TG43 and MC DVH indices, associated with the increased corresponding local % dose differences observed, were statistically significant. This is mainly attributed to their consistency however, since TG43 agrees closely with MC for the majority of DVH and radiobiological parameters in both patient cohorts. Differences varied considerably among patients only for the ipsilateral lung and ribs in the APBI cohort, with a strong correlation to target location. Conclusion: While the consistency and magnitude of differences in the majority of clinically relevant DVH indices imply that no change is needed in the treatment planning practice, individualized dosimetry improves accuracy and addresses instances of inter-patient variability observed. Research co-financed by the ESF and Greek funds through the Operational Program Education and Lifelong Learning Investing in Knowledge Society of the NSRF. Research Funding Program Aristeia. Nucletron, an Elekta company (Veenendaal, The Netherlands) is gratefully acknowledged for providing Oncentra Brachy v4.4 for research purposes.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

MO-DE-207B-11: Reliability of PET/CT Radiomics Features in Functional and Morphological Components of NSCLC Lesions: A Repeatability Analysis in a Prospective Multicenter Cohort

Purpose: The goal of this study was to evaluate the repeatability of radiomics features (intensity, shape and heterogeneity) in both PET and low-dose CT components of test-retest FDG-PET/CT images in a prospective multicenter cohort of 74 NSCLC patients from ACRIN 6678 and a similar Merck trial. Methods: Seventy-four patients with stage III-IV NCSLC were prospectively included. The primary tumor and up to 3 additional lesions per patient were analyzed. The Fuzzy Locally Adaptive Bayesian algorithm was used to automatically delineate metabolically active volume (MAV) in PET. The 3D SlicerTM software was exploited to delineate anatomical volumes (AV) in CT. Ten intensity first-order features, as well as 26 textural features and four 3D shape descriptors were calculated from tumour volumes in both modalities. The repeatability of each metric was assessed by Bland-Altman analysis. Results: One hundred and five lesions (primary tumors and nodal or distant metastases) were delineated and characterized. The MAV and AV determination had a repeatability of −1.4±11.0% and −1.2±18.7% respectively. Several shape and heterogeneity features were found to be highly or moderately repeatable (e.g., sphericity, co-occurrence entropy or intensity size-zone matrix zone percentage), whereas others were confirmed as unreliable with much higher variability (more than twice that of the corresponding volume determination). Conclusion: Our results in this large multicenter cohort with more than 100 measurements confirm the PET findings in previous studies (with <30 lesions). In addition, our study is the first to explore the repeatability of radiomics features in the low-dose CT component of PET/CT acquisitions (previous studies considered dosimetry CT, CE-CT or CBCT). Several features were identified as reliable in both PET and CT components and could be used to build prognostic models. This work has received a French government support granted to the CominLabs excellence laboratory and managed by the National Research Agency in the “Investing for the Future” program under reference ANR-10-LABX-07-01, and support from the city of Brest.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

WE-H-BRA-04: Biological Geometries for the Monte Carlo Simulation Toolkit TOPASNBio

Purpose: New advances in radiation therapy are most likely to come from the complex interface of physics, chemistry and biology. Computational simulations offer a powerful tool for quantitatively investigating radiation interactions with biological tissue and can thus help bridge the gap between physics and biology. The aim of TOPAS-nBio is to provide a comprehensive tool to generate advanced radiobiology simulations. Methods: TOPAS wraps and extends the Geant4 Monte Carlo (MC) simulation toolkit. TOPAS-nBio is an extension to TOPAS which utilizes the physics processes in Geant4-DNA to model biological damage from very low energy secondary electrons. Specialized cell, organelle and molecular geometries were designed for the toolkit. Results: TOPAS-nBio gives the user the capability of simulating biological geometries, ranging from the micron-scale (e.g. cells and organelles) to complex nano-scale geometries (e.g. DNA and proteins). The user interacts with TOPAS-nBio through easy-to-use input parameter files. For example, in a simple cell simulation the user can specify the cell type and size as well as the type, number and size of included organelles. For more detailed nuclear simulations, the user can specify chromosome territories containing chromatin fiber loops, the later comprised of nucleosomes on a double helix. The chromatin fibers can be arranged in simple rigid geometries or within factual globules, mimicking realistic chromosome territories. TOPAS-nBio also provides users with the capability of reading protein data bank 3D structural files to simulate radiation damage to proteins or nucleic acids e.g. histones or RNA. TOPAS-nBio has been validated by comparing results to other track structure simulation software and published experimental measurements. Conclusion: TOPAS-nBio provides users with a comprehensive MC simulation tool for radiobiological simulations, giving users without advanced programming skills the ability to design and run complex simulations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

SimpleMass (Version 2.0.1 Report)

SimpleMass v2 is an updated GUI version of the SimpleMass Excel spreadsheet. It was developed using Python 3.7 and wxPython, a cross-platform GUI toolkit. The program was developed on Windows 10 and tested on macOS Catalina. In theory, the program should work on Linux based operating systems such as Ubuntu, but this has not been tested. Executable versions of the code were built using PyInstaller. The version described in this report is an alpha version that is still in development. It has only been tested by the developer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Equilibrium Isotope Fractionation with LANL Thermochemical Code Magpie

This report demonstrates calculations of equilibrium isotope fractionation with thermochemical code magpie developed and maintained under the ASC-PEM-HE program at LANL. All the necessary background is provided, and the results of our calculations are compared with literature data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Early Experiences Writing Performance Portable OpenMP 4 Codes

In this paper, we evaluate the recently available directives in OpenMP 4 to parallelize a computational kernel using both the traditional shared memory approach and the newer accelerator targeting capabilities. In addition, we explore various transformations that attempt to increase application performance portability, and examine the expressiveness and performance implications of using these approaches. For example, we want to understand if the target map directives in OpenMP 4 improve data locality when mapped to a shared memory system, as opposed to the traditional first touch policy approach in traditional OpenMP. To that end, we use recent Cray and Intel compilers to measure the performance variations of a simple application kernel when executed on the OLCF s Titan supercomputer with NVIDIA GPUs and the Beacon system with Intel Xeon Phi accelerators attached. To better understand these trade-offs, we compare our results from traditional OpenMP shared memory implementations to the newer accelerator programming model when it is used to target both the CPU and an attached heterogeneous device. We believe the results and lessons learned as presented in this paper will be useful to the larger user community by providing guidelines that can assist programmers in the development of performance portable code.

Joubert, Wayne↗
DOE OSTI2016

Exploring versioned distributed arrays for resilience in scientific applications: Global view resilience

Exascale studies project reliability challenges for future HPC systems. We present the Global View Resilience (GVR) system, a library for portable resilience. GVR begins with a subset of the Global Arrays interface, and adds new capabilities to create versions, name versions, and compute on version data. Applications can focus versioning where and when it is most productive, and customize for each application structure independently. This control is portable, and its embedding in application source makes it natural to express and easy to maintain. The ability to name multiple versions and “partially materialize” them efficiently makes ambitious forward-recovery based on “data slices” across versions or data structures both easy to express and efficient. Using several large applications (OpenMC, preconditioned conjugate gradient (PCG) solver, ddcMD, and Chombo), we evaluate the programming effort to add resilience. The required changes are small (< 2% lines of code (LOC)), localized and machine-independent, and perhaps most important, require no software architecture changes. We also measure the overhead of adding GVR versioning and show that overheads < 2% are generally achieved. This overhead suggests that GVR can be implemented in large-scale codes and support portable error recovery with modest investment and runtime impact. Our results are drawn from both IBM BG/Q and Cray XC30 experiments, demonstrating portability. We also present two case studies of flexible error recovery, illustrating how GVR can be used for multi-version rollback recovery, and several different forward-recovery schemes. GVR’s multi-version enables applications to survive latent errors (silent data corruption) with significant detection latency, and forward recovery can make that recovery extremely efficient. Lastly, our results suggest that GVR is scalable, portable, and efficient. GVR interfaces are flexible, supporting a variety of recovery schemes, and altogether GVR embodies a gentle-slope path to tolerate growing error rates in future extreme-scale systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Synergism of the method of characteristics and CAD technology for neutron transport calculation

The method of characteristics (MOC) is a very popular methodology in neutron transport calculation and numerical simulation in recent decades for its unique advantages. One of the key problems determining whether the MOC can be applied in complicated and highly heterogeneous geometry is how to combine an effective geometry processing method with MOC. Most of the existing MOC codes describe the geometry by lines and arcs with extensive input data, such as circles, ellipses, regular polygons and combination of them. Thus they have difficulty in geometry modeling, background meshing and ray tracing for complicated geometry domains. In this study, a new idea making use of a CAD solid modeler MCAM which is a CAD/Image-based Automatic Modeling Program for Neutronics and Radiation Transport developed by FDS Team in China was introduced for geometry modeling and ray tracing of particle transport to remove these geometrical limitations mentioned above. The diamond-difference scheme was applied to MOC to reduce the spatial discretization error of the flat flux approximation in theory. Based on MCAM and MOC, a new MOC code was developed and integrated into SuperMC system, which is a Super Multi-function Computational system for neutronics and radiation simulation. The numerical testing results demonstrated the feasibility and effectiveness of the new idea for geometry treatment in SuperMC. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Parallel tools GUI framework-DOE SBIR phase I final technical report

Many parallel performance, profiling, and debugging tools require a graphical way of displaying the very large datasets typically gathered from high performance computing (HPC) applications. Most tool projects create their graphical user interfaces (GUI) from scratch, many times spending their project resources on simply redeveloping commonly used infrastructure. Our goal was to create a multiplatform GUI framework, based on Nokia/Digia’s popular Qt libraries, which will specifically address the needs of these parallel tools. The Parallel Tools GUI Framework (PTGF) uses a plugin architecture facilitating rapid GUI development and reduced development costs for new and existing tool projects by allowing the reuse of many common GUI elements, called “widgets.” Widgets created include, 2D data visualizations, a source code viewer with syntax highlighting, and integrated help and welcome screens. Application programming interface (API) design was focused on minimizing the time to getting a functional tool working. Having a standard, unified, and userfriendly interface which operates on multiple platforms will benefit HPC application developers by reducing training time and allowing users to move between tools rapidly during a single session. However, Argo Navis Technologies LLC will not be submitting a DOE SBIR Phase II proposal and commercialization plan for the PTGF project. Our preliminary estimates for gross income over the next several years was based upon initial customer interest and income generated by similar projects. Unfortunately, as we further assessed the market during Phase I, we grew to realize that there was not enough demand to warrant such a large investment. While we do find that the project is worth our continued investment of time and money, we do not think it worthy of the DOE's investment at this time. We are grateful that the DOE has afforded us the opportunity to make this assessment, and come to this conclusion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

SU-E-T-121: Analyzing the Broadening Effect On the Bragg Peak Due to Heterogeneous Geometries and Implementing User-Routines in the Monte-Carlo Code FLUKA in Order to Reduce Computation Time

Purpose: Aim of this study was to analyze the modulating, broadening effect on the Bragg Peak due to heterogeneous geometries like multi-wire chambers in the beam path of a particle therapy beam line. The effect was described by a mathematical model which was implemented in the Monte-Carlo code FLUKA via user-routines, in order to reduce the computation time for the simulations. Methods: The depth dose curve of 80 MeV/u C12-ions in a water phantom was calculated using the Monte-Carlo code FLUKA (reference curve). The modulating effect on this dose distribution behind eleven mesh-like foils (periodicity ∼80 microns) occurring in a typical set of multi-wire and dose chambers was mathematically described by optimizing a normal distribution so that the reverence curve convoluted with this distribution equals the modulated dose curve. This distribution describes a displacement in water and was transferred in a probability distribution of the thickness of the eleven foils using the water equivalent thickness of the foil’s material. From this distribution the distribution of the thickness of one foil was determined inversely. In FLUKA the heterogeneous foils were replaced by homogeneous foils and a user-routine was programmed that varies the thickness of the homogeneous foils for each simulated particle using this distribution. Results: Using the mathematical model and user-routine in FLUKA the broadening effect could be reproduced exactly when replacing the heterogeneous foils by homogeneous ones. The computation time was reduced by 90 percent. Conclusion: In this study the broadening effect on the Bragg Peak due to heterogeneous structures was analyzed, described by a mathematical model and implemented in FLUKA via user-routines. Applying these routines the computing time was reduced by 90 percent. The developed tool can be used for any heterogeneous structure in the dimensions of microns to millimeters, in principle even for organic materials like lung tissue.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

AETHER: A simulation platform for inductively coupled plasma

An in-house code is developed to simulate the inductively coupled plasma (ICP). The model comprises the fluid, electromagnetic and transformer submodels. Fluid equations are solved to evaluate the plasma flow parameters, including the plasma and neutral densities, ion and neutral velocities, electron flux, electron temperature, and electric potential. The model relies on the ambipolar approximation and offers the evaluation of plasma parameters without solving the sheath region. The electromagnetic model handles the calculation of the electric and magnetic fields using the magnetic vector potential. The transformer model captures the effect of the matching circuit utilized in laboratory experiments for RF power deposition. The continuity and momentum equations are solved using finite volume method. The energy, electric potential, and magnetic vector potential equations are solved using finite difference method. The resulting linear systems of equations are solved with iterative solvers including Jacobi and GMRES. The code is written using the C++ programming language, it works in parallel and has graphical user interface. The model is applied to study ICP characteristics of a plasma confined within a cylindrical chamber with dielectric walls for two different power deposition cases. The results obtained from the developed model are verified using the plasma module of COMSOL Multiphysics. The model is also applied to a plasma source configuration, and it is demonstrated that there is an overall increase in the plasma potential when current is extracted from ICP with a biased wall electrode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Comp Plan: A computer program to generate dose and radiobiological metrics from dose-volume histogram files

Treatment planning studies often require the calculation of a large number of dose and radiobiological metrics. To streamline these calculations, a computer program called Comp Plan was developed using MATLAB. Comp Plan calculates common metrics, including equivalent uniform dose, tumor control probability, and normal tissue complication probability from dose-volume histogram data. The dose and radiobiological metrics can be calculated for the original data or for an adjusted fraction size using the linear quadratic model. A homogeneous boost dose can be added to a given structure if desired. The final output is written to an Excel file in a format convenient for further statistical analysis. Comp Plan was verified by independent calculations. A lung treatment planning study comparing 45 plans for 7 structures using up to 6 metrics for each structure was successfully analyzed within approximately 5 minutes with Comp Plan. The code is freely available from the authors on request.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

Clover: Compiler directed lightweight soft error resilience

This paper presents Clover, a compiler directed soft error detection and recovery scheme for lightweight soft error resilience. The compiler carefully generates soft error tolerant code based on idem-potent processing without explicit checkpoint. During program execution, Clover relies on a small number of acoustic wave detectors deployed in the processor to identify soft errors by sensing the wave made by a particle strike. To cope with DUE (detected unrecoverable errors) caused by the sensing latency of error detection, Clover leverages a novel selective instruction duplication technique called tail-DMR (dual modular redundancy). Once a soft error is detected by either the sensor or the tail-DMR, Clover takes care of the error as in the case of exception handling. To recover from the error, Clover simply redirects program control to the beginning of the code region where the error is detected. Lastly, the experiment results demonstrate that the average runtime overhead is only 26%, which is a 75% reduction compared to that of the state-of-the-art soft error resilience technique.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

The role of rotation-vibration coupling in symmetric and asymmetric isotopomers of ozone

A theoretical framework and a computer code (SpectrumSDT) are developed for accurate calculations of coupled rotational–vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect. Concise final formulas are derived for the construction of the Hamiltonian matrix using an efficient combination of the variational basis representation and discrete variable representation methods with locally optimized basis sets and grids. First, the new code is tested by comparing its results with those of the APH3D program of Kendrick et al. [Kendrick, Pack, Walker, and Hayes, J. Chem. Phys. 110, 6673 (1999)]. Then, accurate calculations of the rovibrational spectra are carried out for doubly substituted symmetric ( 18 O 16 O 18 O) and asymmetric ( 18 O 18 O 16 O) ozone isotopomers for the total angular momentum up to J = 5. Together with similar data recently reported for the singly substituted symmetric ( 16 O 18 O 16 O) and asymmetric ( 16 O 16 O 18 O) ozone isotopomers, these calculations quantify the role of the Coriolis coupling effect in the large mass-independent isotopic enrichment of ozone, observed in both laboratory experiments and the atmosphere of the Earth. It is found that the Coriolis effect in ozone is relatively small, as evidenced by deviations of its rotational constants from the symmetric-top-rotor behavior, magnitudes of parity splittings (Λ-doubling), and ratios of rovibrational partition functions for asymmetric vs symmetric ozone molecules. It is concluded that all of these characteristics are influenced by the isotopic masses as much as they are influenced by the overall symmetry of the molecule. It is therefore unlikely that the Coriolis coupling effect could be responsible for symmetry-driven mass-independent fractionation of oxygen isotopes in ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

SPALLMAP

Boiler tubes in steam power plants experience exfoliation of oxide grown on the inner side of the tubes. In extreme cases, the exfoliation cause significant tube blockages that lead to forced power plant outages. It is thus desired to predict through modeling the propensity of exfoliation events in order to inform power plant operators of possible tube blockages. SpallMap solves for the stress-strain equations in an axisymmetric geometry, tracking the stress/strain evolution during boiler operation including outages at one-location along a boiler tube and compares it with scale damage criteria represented by Armitt diagram. The SPALLMAP code contains modules developed for oxide growth, stress analysis, and classical fracture mechanics correlations by taking into account the following phenomena and features, (a) Non-uniform thermal expansion coefficient of oxides and metal substrates, (b) Plant operation schedule with periodic alternate full-load and partial-load regimes, (c) axisymmetric formulation for cylindrical tubes, (d) Multiple oxide layers, (e) oxide-growth induced stresses, and (f) damage criteria from classical fracture mechanics. The computer program is written in FORTRAN90. Its modular structure was sought for allowing the best flexibility in updating the program by implementing new constitutive equations due to availability of new material property data and/or new physical phenomena.

Sabau, Adrian↗
DOE OSTI2017

Executive Summary to the AFC Regarding the NEAMS ATF HIP

The DOE through its Nuclear Energy Advanced Modeling and Simulation (NEAMS) program introduced so called High Impact Problems (HIPs). A HIP is intended to make significant advancements in a particular area of nuclear research in a short period of time (3 years or less). The first HIP selected by NEAMS was in the area of Accident Tolerant Fuels (ATF). The purpose of this executive summary is to compile the ATF materials investigated, computational models developed, and key findings of using the models in the engineering scale fuel code developed partially by NEAMS called BISON.

10 SYNTHETIC FUELS↗