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DOE OSTI2013

Additional Research Needs to Support the GENII Biosphere Models

In the course of evaluating the current parameter needs for the GENII Version 2 code (Snyder et al. 2013), areas of possible improvement for both the data and the underlying models have been identified. As the data review was implemented, PNNL staff identified areas where the models can be improved both to accommodate the locally significant pathways identified and also to incorporate newer models. The areas are general data needs for the existing models and improved formulations for the pathway models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

SAM Code Validation on Frictional Pressure Drop through Pebble Beds

The System Analysis Module (SAM) is currently under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for safety analyses of advanced non-light water reactors. This report presents a recent effort to validate the capability of SAM to predict the frictional pressure drop through pebble beds. Selected experimental data were used for code validation, including data from test facilities at Texas A&M University, Missouri University of Science and Technology, and North-West University of South Africa. SAM implements three empirical correlations to predict frictional pressure drop: the classical Ergun correlation; the KTA correlation, which is widely used in high-temperature gas-cooled reactor applications; and the Eisfeld and Schnitzlein correlation, which explicitly considers wall effect. Code validation was performed using all three correlations. For all selected experimental data, the KTA correlation shows the best performance and agrees very well with experimental measurement; the Eisfeld and Schnitzlein correlation, explicitly considering wall effects, shows acceptable accuracy, while there is no evidence that it is better than the KTA correlation; the Ergun correlation, however, over-predicts frictional pressure drop for most selected data points.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

The experiment filtering tool in the MACSENS workbench - 14341

The MACSENS (outils Moret d'Aide a la Caracterisation et aux etudes de SENSibilite) workbench is dedicated to the advanced validation work for criticality studies. The aim of this kind of tool is to determine the experiments from a validation database being the 'closest' to an application case and, from there, to evaluate a calculation bias with a related uncertainty. To achieve this goal, the MACSENS workbench relies on different kind of information stored in various databases depending on the origin of the data. Two main kinds of data can be identified. The first one concerns the data used to describe the experiments of the validation database (e.g. the inputs needed to perform a calculation). These values characterize the chemical and geometrical models. They can be considered as constant, as they do not vary once evaluated, and some of them can be from a non-numerical nature (reflector material for example...). The second kind of data gathers the results obtained with the use of a simulation code, such as reaction rates, fluxes and leakages, sensitivities, k{sub eff}, etc. These values depend on the version of the code and are purely numerical. In the early 2000's, regarding the increasing number of experiments evaluated in the ICSBEP handbook, the OECD/NEA (Organization for Economic Co-operation and Development/Nuclear Energy Agency), under the ICSBEP (International Criticality Safety Benchmark Evaluation Project) working group direction, decided to store such information in a database and to provide a software, called DICE (Database for the International Criticality safety benchmark Evaluation project), allowing users to search easily criticality experiments of interest. Up to now, more than 4400 critical or subcritical configurations have been compiled by ICSBEP, described and stored in the DICE database. Over time, a validation work has been done on the data, with the participation of IRSN, and a quality assurance policy has been defined. For these reasons, the DICE database is highly reliable. These features were fundamental for the MACSENS developers, who were looking for a database containing descriptive data of the experiments included in the MORET code validation database. The paper describes the solution chosen by IRSN to take advantage of the DICE database content and to overcome the DICE limits. It also explains the quality assurance policy applied to guaranty the reliability of the stored data. It will also discuss the use of the experiment-filtering module of the MACSENS workbench to select a set of experiments and to examine numerical parameter trends for an application case. (authors)

42 ENGINEERING↗

DOE OSTI2013

The Data Transfer Kit: A geometric rendezvous-based tool for multiphysics data transfer

The Data Transfer Kit (DTK) is a software library designed to provide parallel data transfer services for arbitrary physics components based on the concept of geometric rendezvous. The rendezvous algorithm provides a means to geometrically correlate two geometric domains that may be arbitrarily decomposed in a parallel simulation. By repartitioning both domains such that they have the same geometric domain on each parallel process, efficient and load balanced search operations and data transfer can be performed at a desirable algorithmic time complexity with low communication overhead relative to other types of mapping algorithms. With the increased development efforts in multiphysics simulation and other multiple mesh and geometry problems, generating parallel topology maps for transferring fields and other data between geometric domains is a common operation. The algorithms used to generate parallel topology maps based on the concept of geometric rendezvous as implemented in DTK are described with an example using a conjugate heat transfer calculation and thermal coupling with a neutronics code. In addition, we provide the results of initial scaling studies performed on the Jaguar Cray XK6 system at Oak Ridge National Laboratory for a worse-case-scenario problem in terms of algorithmic complexity that shows good scaling on 0(1 x 104) cores for topology map generation and excellent scaling on 0(1 x 105) cores for the data transfer operation with meshes of O(1 x 109) elements. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

Mathematical framework for the analysis of dynamic stochastic systems with the RAVEN code

RAVEN (Reactor Analysis and Virtual control Environment) is a software code under development at Idaho National Laboratory aimed at performing probabilistic risk assessment and uncertainty quantification using RELAP-7, for which it acts also as a simulation controller. In this paper we will present the equations characterizing a dynamic stochastic system and we will then discuss the behavior of each stochastic term and how it is accounted for in the RAVEN software design. Moreover we will present preliminary results of the implementation. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Sol-gel deposited transducers characteristics: A weight percent study - 15718

Monitoring functional machinery components that operate at elevated temperatures is costly and time consuming. This work explores leave in place composite transducers for high temperature monitoring of machinery components. A theoretical model was developed utilizing software provided by NASA. This model was then compared to the experimental results. The objective is to determine the characteristics of a set of spray-on composite transducers to identify the ideal transducer for any situation where a certain specification is made: - Operating temperature; - Signal amplitude/Signal to noise ratio; - Specific material property. The transducer is fabricated through a sol-gel deposition process that utilizes spraying the transducer onto the substrate. A sol-gel solution containing bismuth titanate is mixed with a combination of bismuth titanate and lead zirconate titanate(PZT) powders to create a composite transducer. Typical sintering methods have proved to be destructive and difficult to handle for the sol-gel deposition method; however, induction sintering has proved effective. -d{sub 33} decreases with increasing weight percent of bismuth titanate -the maximum usable temperature increases with increasing weight percent bismuth titanate -signal amplitude is also higher with increasing weight percent of bismuth titanate The ideal composition for the best signal amplitude and the highest operating temperature has been shown to be pure bismuth titanate; however, if the properties of the transducer are of utmost importance including conductivity and density then PZT should be added to increase these properties. The theoretical NASA Micromechanical Analysis Code by Generalized Method of Cell model has been validated through the experimental results of these experiments. Now that the composition of the transducer has been optimized to a specific application the future work is comprised of: - Utilizing the information to evaluate wall thickness - Integrating the optimized transducer with a wireless system for remote monitoring of mechanical component - Establishing a field deposition method for the spray-on transducer.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Studies on the coupling transformer to improve the performance of microwave ion source

A 2.45 GHz microwave ion source has been developed and installed at the Variable Energy Cyclotron Centre to produce high intensity proton beam. It is operational and has already produced more than 12 mA of proton beam with just 350 W of microwave power. In order to optimize the coupling of microwave power to the plasma, a maximally flat matching transformer has been used. In this paper, we first describe an analytical method to design the matching transformer and then present the results of rigorous simulation performed using ANSYS HFSS code to understand the effect of different parameters on the transformed impedance and reflection and transmission coefficients. Based on the simulation results, we have chosen two different coupling transformers which are double ridged waveguides with ridge widths of 24 mm and 48 mm. We have fabricated these transformers and performed experiments to study the influence of these transformers on the coupling of microwave to plasma and extracted beam current from the ion source.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

Theoretical and numerical predictions of hypervelocity impact-generated plasma

The hypervelocity impact generated plasmas (HVIGP) in thermodynamic non-equilibrium state were theoretically analyzed, and a physical model was presented to explore the relationship between plasma ionization degree and internal energy of the system by a group of equations including a chemical reaction equilibrium equation, a chemical reaction rate equation, and an energy conservation equation. A series of AUTODYN 3D (a widely used software in dynamic numerical simulations and developed by Century Dynamic Inc.) numerical simulations of the impacts of hypervelocity Al projectile on its targets at different incident angles were performed. The internal energy and the material density obtained from the numerical simulations were then used to calculate the ionization degree and the electron temperature. Based on a self-developed 2D smooth particle hydrodynamic (SPH) code and the theoretical model, the plasmas generated by 6 hypervelocity impacts were directly simulated and their total charges were calculated. The numerical results are in good agreements with the experimental results as well as the empirical formulas, demonstrating that the theoretical model is justified by the AUTODYN 3D and self-developed 2D SPH simulations and applicable to predict HVIGPs. The study is of significance for astrophysical and cosmonautic researches and safety.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

High Speed Tribology of the Head-Disk Interface by Computer Simulation Final Report CRADA No. TC-297-92-C

The purpose of this project is to develop and validate a molecular dynamics model of nanoscale tribological processes occurring inside the head-disk interface of magnetic recording devices. Within the three years of the project the partners will: write a new molecular dynamics computer simulation code for growth, sliding and impact inside the head-disk interface; identify accurate models for chemical bonding within coatings used to protect magnetic surfaces, especially amorphous carbon thin films; simulate the growth of amorphous carbon thin films and analyse the resulting chemical bonding; simulate friction and wear processes relevant to the head-disk interface; and validate the model through comparison with AFM and nanoindenter studies of friction and wear of amorphous carbon thin films.

36 MATERIALS SCIENCE↗

DOE OSTI2016

CTF Parallel Performance Improvements

CTF is a modernized version of COBRA-TF (Coolant Boiling in Rod Arrays-Two Fluid), which is a thermal hydraulic (T/H) sub-channel code based on a two-phase, two-fluid model that formulates the conservation equations of mass, energy, and momentum for three fields of vapor, continuous liquid, and entrained liquid droplets. Under the Consortium for Advanced Simulation of Light Water Reactors (CASL) program sponsored by the U.S. Department of Energy, CTF is being further developed and improved for modeling and simulation of light water reactors. The code improvements for predicting T/H responses of pressurized water reactor (PWR) cores are focused on its applications to specific challenge problems deemed significant to the industry, such as departure from nucleate boiling (DNB) and crud-induced power shift. The code is also being used for T/H feedback in normal operating condition depletions in PWR and boiling water reactor designs in the reactor core simulator, Virtual Environment for Reactor Applications Core Simulator (VERA-CS), being developed by CASL. CTF modifications under the CASL program include software optimization, new closure models, and parallelization for modeling full reactor core T/H responses. The purpose of this work was to improve the parallel performance of CTF. CTF was originally parallelized via a domain-decomposition strategy using the Message Passing Interface (MPI), in which the basis of a solution domain was a physical assembly in the model. In other words, a user who wanted to perform a parallel solution with CTF had to provide the code one processor per assembly in the model (e.g., 56 cores for a 56 assembly quarter-core model, or 193 cores for a 193 assembly full-core model). This design was rigid, demanding a very specific number of processors for a model; furthermore, when CTF was run in VERA-CS-which typically uses thousands of processors- many processors sat idle during the CTF solve because CTF was unable to use any more processors than there are physical assemblies. This was not necessarily a problem if the CTF execution speed was very fast, but the average time spent in a CTF solve for prototypical PWR operating conditions was significant (i.e., over 20 % of the simulation wall time was being spent in CTF for a standard core depletion simulation). Larger, more computationally intensive simulations performed in support of the CASL DNB challenge problem demonstrated a need for improvements in this original parallelization approach. The specific goal of this work was to allow CTF to use more processors than there are physical assemblies in the model, which would not only speed up CTF and improve the overall efficiency of VERA-CS but also give users more-flexible options for executing their simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Implementation of a Pressure Correction Term in the CTF Subchannel Code

CTF is a modernized and improved version of the legacy subchannel code COBRA-TF, being jointly developed and maintained by Oak Ridge National Laboratory (ORNL) and North Carolina State University. The code was adopted by ORNL for use in the Consortium for Advanced Simulation of Light Water Reactors (CASL) in 2012 to help address CASL challenge problems. Since that time, activities related to CTF have included implementing software quality assurance measures, implementing new features and models, performing validation and verification testing, establishing and supporting a CTF user group, and developing the code for use in coupled applications. CTF is applicable to single- and two-phase flows in light water reactor geometries at normal and accident operating conditions. The two-phase flow model consists of the six-equation two-phase flow model augmented by equations for the droplet field, and it also includes appropriate source terms. This work focuses on the numerical stability of the six-equation two-phase flow model and is part of a recent effort to improve CTF capabilities for simulating flows in boiling water reactors (BWRs). The six-equation two-phase flow model is not strongly hyperbolic, meaning that some of its eigenvalues are either not real or not distinct. In a Cauchy sense, and for an initial-value problem, strong hyperbolicity was found to be equivalent to well-posedness, which ensures the uniqueness of the solution in the space-time used. This concept is also of importance when designing high-order numerical methods and also when implementing boundary conditions that rely on real eigenvalues such as Riemann solvers. A tremendous amount of research is available in the literature on how to hyperbolize the six-equation two-phase flow model by adding ad hoc terms to the system of equations. Such terms are often referred to as virtual mass or interfacial pressure correction terms. From a mathematical perspective, this approach adds terms to the phasic momentum equation containing first-order partial derivatives of the unknowns to modify the Jacobian matrix, thus the imaginary part of the eigenvalues. For this work, an interfacial pressure correction (IPC) term on the same model as what was used for the CATHARE system code, is implemented in CTF. This allows for recovery of a two-pressure formulation. In the following, the six-equation two-phase flow model is recalled, along with the IPC term and its influence on the eigenvalues. Then, numerical results and convergence studies are presented for a water-faucet problem at a pressure of 10 bar. Finally, conclusions and future work are addressed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

SU-E-T-157: CARMEN: A MatLab-Based Research Platform for Monte Carlo Treatment Planning (MCTP) and Customized System for Planning Evaluation

Purpose: Although there exist several radiotherapy research platforms, such as: CERR, the most widely used and referenced; SlicerRT, which allows treatment plan comparison from various sources; and MMCTP, a full MCTP system; it is still needed a full MCTP toolset that provides users complete control of calculation grids, interpolation methods and filters in order to “fairly” compare results from different TPSs, supporting verification with experimental measurements. Methods: This work presents CARMEN, a MatLab-based platform including multicore and GPGPU accelerated functions for loading RT data; designing treatment plans; and evaluating dose matrices and experimental data.CARMEN supports anatomic and functional imaging in DICOM format, as well as RTSTRUCT, RTPLAN and RTDOSE. Besides, it contains numerous tools to accomplish the MCTP process, managing egs4phant and phase space files.CARMEN planning mode assist in designing IMRT, VMAT and MERT treatments via both inverse and direct optimization. The evaluation mode contains a comprehensive toolset (e.g. 2D/3D gamma evaluation, difference matrices, profiles, DVH, etc.) to compare datasets from commercial TPS, MC simulations (i.e. 3ddose) and radiochromic film in a user-controlled manner. Results: CARMEN has been validated against commercial RTPs and well-established evaluation tools, showing coherent behavior of its multiple algorithms. Furthermore, CARMEN platform has been used to generate competitive complex treatment that has been published in comparative studies. Conclusion: A new research oriented MCTP platform with a customized validation toolset has been presented. Despite of being coded with a high-level programming language, CARMEN is agile due to the use of parallel algorithms. The wide-spread use of MatLab provides straightforward access to CARMEN’s algorithms to most researchers. Similarly, our platform can benefit from the MatLab community scientific developments as filters, registration algorithms etc. Finally, CARMEN arises the importance of grid and filtering control in treatment plan comparison.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Electronic, Vibrational, and Elastic Properties of Zn{sub 2}SeTe Crystals with Antihalcopirite Structure

Using the capabilities of the CRYSTAL14 code, the parameters of an equilibrium crystal lattice are obtained and the electronic and vibrational structures of a new chalcopyrite-like Zn{sub 2}SeTe crystal are studied. The energy band structure, long-wave vibrational frequencies at the point Г, and elastic moduli are calculated. The dependence of the contributions from the vibrations of individual atoms to the vibrational modes of a crystal caused by filling the cationic or anionic sublattices in the chalcopyrite structure is established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Laser scanner data processing and 3D modeling using a free and open source software

The laser scanning is a technology that allows in a short time to run the relief geometric objects with a high level of detail and completeness, based on the signal emitted by the laser and the corresponding return signal. When the incident laser radiation hits the object to detect, then the radiation is reflected. The purpose is to build a three-dimensional digital model that allows to reconstruct the reality of the object and to conduct studies regarding the design, restoration and/or conservation. When the laser scanner is equipped with a digital camera, the result of the measurement process is a set of points in XYZ coordinates showing a high density and accuracy with radiometric and RGB tones. In this case, the set of measured points is called “point cloud” and allows the reconstruction of the Digital Surface Model. Even the post-processing is usually performed by closed source software, which is characterized by Copyright restricting the free use, free and open source software can increase the performance by far. Indeed, this latter can be freely used providing the possibility to display and even custom the source code. The experience started at the Faculty of Engineering in Catania is aimed at finding a valuable free and open source tool, MeshLab (Italian Software for data processing), to be compared with a reference closed source software for data processing, i.e. RapidForm. In this work, we compare the results obtained with MeshLab and Rapidform through the planning of the survey and the acquisition of the point cloud of a morphologically complex statue.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

LACEwING: A New Moving Group Analysis Code

We present a new nearby young moving group (NYMG) kinematic membership analysis code, LocAting Constituent mEmbers In Nearby Groups (LACEwING), a new Catalog of Suspected Nearby Young Stars, a new list of bona fide members of moving groups, and a kinematic traceback code. LACEwING is a convergence-style algorithm with carefully vetted membership statistics based on a large numerical simulation of the Solar Neighborhood. Given spatial and kinematic information on stars, LACEwING calculates membership probabilities in 13 NYMGs and three open clusters within 100 pc. In addition to describing the inputs, methods, and products of the code, we provide comparisons of LACEwING to other popular kinematic moving group membership identification codes. As a proof of concept, we use LACEwING to reconsider the membership of 930 stellar systems in the Solar Neighborhood (within 100 pc) that have reported measurable lithium equivalent widths. We quantify the evidence in support of a population of young stars not attached to any NYMGs, which is a possible sign of new as-yet-undiscovered groups or of a field population of young stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Simplifying computational workflows with the Multiscale Atomic Zeolite Simulation Environment (MAZE)

Zeolites, an important class of 3-dimensional nanoporous materials, have been widely explored for a variety of applications including gas storage, separations, and catalysis. As the properties of these aluminosilicate materials depend on a number of factors (e.g., framework topology, Si/Al ratio, extra-framework cations etc.), detailed experiments (e.g., catalytic properties, adsorption capacities etc.) are often limited to only a handful of materials. Computational methods have played an important role in (1) providing molecular level insights to rationalize experimental observations, and (2) screening large libraries of zeolites to identify promising candidates for experimental synthesis and validation. Different levels of theory and computational chemistry codes are necessary to describe the range of relevant phenomena such as adsorption (e.g., grand canonical Monte Carlo), diffusion (e.g., molecular dynamics), and chemical reactions (e.g., density functional theory). Manipulation of atomic structures, handling of input files, and developing robust workflows becomes quite cumbersome. To mitigate these challenges, we describe the development of the Multiscale Atomic Zeolite Simulation Environment (MAZE) – a Python package that simplifies zeolite-specific calculation workflows by providing a user-friendly interface for systematically manipulating zeolite structures

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

TU-H-CAMPUS-IeP3-02: Neurovascular 4D Parametric Imaging Using Co-Registration of Biplane DSA Sequences with 3D Vascular Geometry Obtained From Cone Beam CT

Purpose: To create 4D parametric images using biplane Digital Subtraction Angiography (DSA) sequences co-registered with the 3D vascular geometry obtained from Cone Beam-CT (CBCT). Methods: We investigated a method to derive multiple 4D Parametric Imaging (PI) maps using only one CBCT acquisition. During this procedure a 3D-DSA geometry is stored and used subsequently for all 4D images. Each time a biplane DSA is acquired, we calculate 2D parametric maps of Bolus Arrival Time (BAT), Mean Transit Time (MTT) and Time to Peak (TTP). Arterial segments which are nearly parallel with one of the biplane imaging planes in the 2D parametric maps are co-registered with the 3D geometry. The values in the remaining vascular network are found using spline interpolation since the points chosen for co-registration on the vasculature are discrete and remaining regions need to be interpolated. To evaluate the method we used a patient CT volume data set for 3D printing a neurovascular phantom containing a complete Circle of Willis. We connected the phantom to a flow loop with a peristaltic pump, simulating physiological flow conditions. Contrast media was injected with an automatic injector at 10 ml/sec. Images were acquired with a Toshiba Infinix C-arm and 4D parametric image maps of the vasculature were calculated. Results: 4D BAT, MTT, and TTP parametric image maps of the Circle of Willis were derived. We generated color-coded 3D geometries which avoided artifacts due to vessel overlap or foreshortening in the projection direction. Conclusion: The software was tested successfully and multiple 4D parametric images were obtained from biplane DSA sequences without the need to acquire additional 3D-DSA runs. This can benefit the patient by reducing the contrast media and the radiation dose normally associated with these procedures. Partial support from NIH Grant R01-EB002873 and Toshiba Medical Systems Corp.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Introduction of Diverse Manual Actuation Design for APR1400

APR1400 is an Advanced Light Water Reactor (ALWR) design with enhanced plant safety and advanced design features. One unit is in commercial operation and 11 are currently under construction, 4 abroad and 7 in Korea. APR1400 adopts full digitalized Man-Machine Interface System (MMIS) to perform the function of control, indication and alarming for safety and non-safety systems APR1400 MMIS is designed to operate the plant from the Main Control Room (MCR) under all anticipated operating conditions including design basis accidents. This advanced MMIS is designed to meet the latest codes, standards and regulatory requirements including the defense-in-depth and diversity requirements, which is intended to mitigate the consequence of a total failure of the digital safety system caused by a software Common Cause Failure (CCF) coupled with anyone of the Design Basis Events. The redundancy of the safety system could be defeated during this CCF condition and the protective function could be rendered inoperable.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗