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At least 667 records · Page 37

Field-Scale Assessment of Desiccation Implementation for Deep Vadose Zone Contaminants

Desiccation of the vadose zone has the potential to reduce the flux of contaminants to underlying groundwater by removing moisture and decreasing the aqueous-phase permeability of the desiccated zone. However, data to evaluate implementation of desiccation are needed to enable consideration of desiccation as a potential remedy. Implementation of desiccation was field tested by injecting dry nitrogen gas to a target treatment zone and monitoring the spatial and temporal progress of the drying process. Aqueous waste discharges to disposal cribs approximately 50 years ago distributed water and contaminants, including primarily technetium-99 and nitrate, within the 100-m deep vadose zone at the test site. A field test location was selected adjacent to one of the former disposal cribs. The test was conducted in a contaminated portion of the vadose zone dominated by fine sands with lenses of silt material. Desiccation reduced volumetric moisture content to as low as 0.01. The lateral and vertical distribution of drying from the injection well was influenced by the subsurface heterogeneity. However, over time, desiccation occurred in the initially wetter, lower permeability lenses.

Environmental Molecular Sciences Laboratory↗

SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions

We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with on-site Hubbard and generalized electron-phonon ( e e -ph) interactions, including non-linear e e -ph coupling and anharmonic lattice potentials. Our implementation uses hybrid Monte Carlo methods with exact forces for sampling the phonon fields, enabling efficient simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, can be obtained from our document page at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Linac Simulation Code for Macro-particles Tracking and Steering Algorithm Implementation

n this paper, a linac simulation code written in Fortran90 is presented and several simu lation examples are given. This code is optimized to implement linac alignment and steering algorithms, and evaluate the accelerator errors such as RF phase and acceleration gradient, quadrupole and BPM misalignment. It can track a single particle or a bunch of particles through normal linear accelerator elements such as quadrupole, RF cavity, dipole corrector and drift space. One-to-one steering algorithm and a global alignment (steering) algorithm are implemented in this code.

Accelerators↗

Implementation of Doppler Broadening of the Neutron Elastic Scattering Cross Section in MCATK (U)

The ability to Doppler broaden the neutron elastic scattering cross section as a function of cell material temperature has been added to the Monte Carlo Application Toolkit (MCATK). Two different computational methods have been tested for speed and correctness. The implementation has been tested against Doppler broadened nuclear data generated using the NJOY nuclear data processing code. The implementation in MCATK compares well with the tabulated data from NJOY, typically within 0.25%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Implementation of a coupled treatment of the one-turn mapping in the ray-tracing code Zgoubi

The spin is an intrinsic property of elementary particles and is considered as a quantum angular momentum. It is defined by a direction which is either up or down and an absolute value which is proportional to the elementary quantum of action. It has no analogue in classical mechanics but, as the angular momentum in classic mechanics, the spin of composite systems such as the proton is a combination of its spin components. Although knowing the proton components and their spin, their contribution to the proton spin is unknown and the physicists are still trying to unravel the mystery. A recent theoretical work suggests that the contribution carried by the gluons may be large but it has to be confirmed experimentally. The main accelerator facility which is looking for answers about the origin of the proton spin is located at the Brookhaven National Laboratory (Upton, New York, United States of America). This laboratory has the biggest accelerator complex dedicated to the colliding of polarized proton beam. The protons are first supplied by the Optically Pumped Polarized Ion Source (OPPIS), followed by a 200-MeV Linac and are then transferred to the Booster synchrotron. The protons go into the Alternating Gradient Synchrotron (AGS) which accelerate and prepair them to be injected into the Relativistic Heavy Ion Collider (RHIC). Finally the proton beam is stored into the RHIC ring for several hours and supplies collisions in two detectors of particle experiments placed. The data collected are used for studying the decay products of polarized proton collisions. Although the current RHIC spin experiments are already providing the first information about the proton's spin origin, the complex RHIC is still under improvement. Indeed it is working at minimizing undesirable effects which damage the beam polarization along the acceleration. The polarized proton beam is prone to depolarization due to spin resonances. They could be partially avoided by improving the control of some beam parameters. For instance coupling between the two transverse motions occurs in AGS and modifies the beam parameters predicted by the simulations. The locations of all the coupling sources in the AGS are not really known which makes their removal or compensation difficult to elaborate. This requires improving the simulations of beam dynamics made in the AGS. They need to be performed with, on one hand, a very accurate model and, on the other hand, a code capable of analyzing a coupled motion. Two codes are mainly used: MADX and a ray-tracing code called ZGOUBI 4 which is developing by Dr. François MÉOT. It is scheduled to install ZGOUBI onto the computers of the RHIC complex main control room in order to facilitate and extend its use. Nevertheless ZGOUBI is not completely able to deal with coupled one-turn mapping produced by the ray-tracing so it is necessary to find a way of treating the coupled systems and to implement it within the existing code, that will allow producing coupled optical functions and transporting them using the ray-tracing method. The purpose of this report is to present the results of my research work performed during this 5-month internship. It mainly consisted in searching and synthesizing the appropriate formalism in order to fully treat the coupled which outcomes from ZGOUBI. It required to nd a way of implementing it into the existing ZGOUBI code then to test it. Finally after validation of these add-ons some simulations have been handled by ZGOUBI for the AGS.

43 PARTICLE ACCELERATORS↗

Separations and Waste Forms Campaign Implementation Plan

This Separations and Waste Forms Campaign Implementation Plan provides summary level detail describing how the Campaign will achieve the objectives set-forth by the Fuel Cycle Reasearch and Development (FCRD) Program. This implementation plan will be maintained as a living document and will be updated as needed in response to changes or progress in separations and waste forms research and the FCRD Program priorities.

Department of Energy↗

National Emission Standards for Hazardous Air Pollutants for Major Sources: Industrial, Commercial, and Institutional Boilers - Guidance for Calculating Efficiency Credits Resulting from Implementation of Energy Conservation Measures

The purpose of this document is to provide guidance for developing a consistent approach to documenting efficiency credits generated from energy conservation measures in the Implementation Plan for boilers covered by the Boiler MACT rule (i.e., subpart DDDDD of CFR part 63). This document divides Boiler System conservation opportunities into four functional areas: 1) the boiler itself, 2) the condensate recovery system, 3) the distribution system, and 4) the end uses of the steam. This document provides technical information for documenting emissions credits proposed in the Implementation Plan for functional areas 2) though 4). This document does not include efficiency improvements related to the Boiler tune-ups.

Papar, Riyaz↗

National Emission Standards for Hazardous Air Pollutants for Major Sources: Industrial, Commercial, and Institutional Boilers - Guidance for Calculating Emission Credits Resulting from Implementation of Energy Conservation Measures

The purpose of this document is to provide guidance for developing a consistent approach to documenting efficiency credits generated from energy conservation measures in the Implementation Plan for boilers covered by the Boiler MACT rule (i.e., subpart DDDDD of CFR part 63). This document divides Boiler System conservation opportunities into four functional areas: 1) the boiler itself, 2) the condensate recovery system, 3) the distribution system, and 4) the end uses of the steam. This document provides technical information for documenting emissions credits proposed in the Implementation Plan for functional areas 2) though 4). This document does not include efficiency improvements related to the Boiler tune-ups.

boiler↗

Implementation of Cerenkov Radiation and Reflection/Refraction into MCNP6

This is a summary report on implementation of Cerenkov Emission and Reflection/Refraction in MCNP6. Both of these mechanisms depend on the refractive index of a material. An interface has been written which allows these to be specified by material. The physics of both have been implemented for optical light photons (200 to 800 nm). Examples of results using these new physics capabilities are shown. Some issues which could be addressed in follow-on development in the future are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Report on the Implementation of Homogeneous Nucleation Scheme in MARMOT-based Phase Field Simulation

In this report, we summarized our effort in developing mesoscale phase field models for predicting precipitation kinetics in alloys during thermal aging and/or under irradiation in nuclear reactors. The first part focused on developing a method to predict the thermodynamic properties of critical nuclei such as the sizes and concentration profiles of critical nuclei, and nucleation barrier. These properties are crucial for quantitative simulations of precipitate evolution kinetics with phase field models. Fe-Cr alloy was chosen as a model alloy because it has valid thermodynamic and kinetic data as well as it is an important structural material in nuclear reactors. A constrained shrinking dimer dynamics (CSDD) method was developed to search for the energy minimum path during nucleation. With the method we are able to predict the concentration profiles of the critical nuclei of Cr-rich precipitates and nucleation energy barriers. Simulations showed that Cr concentration distribution in the critical nucleus strongly depends on the overall Cr concentration as well as temperature. The Cr concentration inside the critical nucleus is much smaller than the equilibrium concentration calculated by the equilibrium phase diagram. This implies that a non-classical nucleation theory should be used to deal with the nucleation of Cr precipitates in Fe-Cr alloys. The growth kinetics of both classical and non-classical nuclei was investigated by the phase field approach. A number of interesting phenomena were observed from the simulations: 1) a critical classical nucleus first shrinks toward its non-classical nucleus and then grows; 2) a non-classical nucleus has much slower growth kinetics at its earlier growth stage compared to the diffusion-controlled growth kinetics. 3) a critical classical nucleus grows faster at the earlier growth stage than the non-classical nucleus. All of these results demonstrated that it is critical to introduce the correct critical nuclei into phase field modeling in order to correctly capture the kinetics of precipitation. In most alloys the matrix phase and precipitate phase have different concentrations as well as different crystal structures. For example, Cu precipitates in FeCu alloys have fcc crystal structure while the matrix Fe-Cu solid solution has bcc structure at low temperature. The WBM model and KimS model, where both concentrations and order parameters are chosen to describe the microstructures, are commonly used to model precipitations in such alloys. The WBM and KimS models have not been implemented into Marmot yet. In the second part of this report, we focused on implementing the WBM and KimS models into Marmot. The Fe-Cu alloys, which are important structure materials in nuclear reactors, was taken as the model alloys to test the models.

Fe Alloys↗

Gradient Plasticity Model and its Implementation into MARMOT

The influence of strain gradient on deformation behavior of nuclear structural materials, such as body-centered cubic (bcc) iron alloys has been investigated. We have developed and implemented a dislocation based strain gradient crystal plasticity material model. A mesoscale crystal plasticity model for inelastic deformation of metallic material, bcc steel, has been developed and implemented numerically. Continuum Dislocation Dynamics (CDD) with a novel constitutive law based on dislocation density evolution mechanisms was developed to investigate the deformation behaviors of single crystals, as well as polycrystalline materials by coupling CDD and crystal plasticity (CP). The dislocation density evolution law in this model is mechanism-based, with parameters measured from experiments or simulated with lower-length scale models, not an empirical law with parameters back-fitted from the flow curves.

continuous dislocation dynamics↗

Coupled Physics Environment (CouPE) library - Design, Implementation, and Release

Over several years, high fidelity, validated mono-­physics solvers with proven scalability on peta-­scale architectures have been developed independently. Based on a unified component-­based architecture, these existing codes can be coupled with a unified mesh-­data backplane and a flexible coupling-­strategy-­based driver suite to produce a viable tool for analysts. In this report, we present details on the design decisions and developments on CouPE, an acronym that stands for Coupled Physics Environment that orchestrates a coupled physics solver through the interfaces exposed by MOAB array-­based unstructured mesh, both of which are part of SIGMA (Scalable Interfaces for Geometry and Mesh-­Based Applications) toolkit. The SIGMA toolkit contains libraries that enable scalable geometry and unstructured mesh creation and handling in a memory and computationally efficient implementation. The CouPE version being prepared for a full open-­source release along with updated documentation will contain several useful examples that will enable users to start developing their applications natively using the native MOAB mesh and couple their models to existing physics applications to analyze and solve real world problems of interest. An integrated multi-­physics simulation capability for the design and analysis of current and future nuclear reactor models is also being investigated as part of the NEAMS RPL, to tightly couple neutron transport, thermal-­hydraulics and structural mechanics physics under the SHARP framework. This report summarizes the efforts that have been invested in CouPE to bring together several existing physics applications namely PROTEUS (neutron transport code), Nek5000 (computational fluid-dynamics code) and Diablo (structural mechanics code). The goal of the SHARP framework is to perform fully resolved coupled physics analysis of a reactor on heterogeneous geometry, in order to reduce the overall numerical uncertainty while leveraging available computational resources. The design of CouPE along with motivations that led to implementation choices are also discussed. The first release of the library will be different from the current version of the code that integrates the components in SHARP and explanation on the need for forking the source base will also be provided. Enhancements in the functionality and improved user guides will be available as part of the release. CouPE v0.1 is scheduled for an open-­source release in December 2014 along with SIGMA v1.1 components that provide support for language-agnostic mesh loading, traversal and query interfaces along with scalable solution transfer of fields between different physics codes. The coupling methodology and software interfaces of the library are presented, along with verification studies on two representative fast sodium-­cooled reactor demonstration problems to prove the usability of the CouPE library.

97 MATHEMATICS AND COMPUTING↗

Guidelines for Implementing Advanced Distribution Management Systems: Requirements for DMS Integration with DERMS and Microgrids

This guideline focuses on the integration of DMS with DERMS and microgrids connected to the distribution grid by defining generic and fundamental design and implementation principles and strategies. It starts by addressing the current status, objectives, and core functionalities of each system, and then discusses the new challenges and the common principles of DMS design and implementation for integration with DERMS and microgrids to realize enhanced grid operation reliability and quality power delivery to consumers while also achieving the maximum energy economics from the DER and microgrid connections.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Verification of Advective Bar Elements Implemented in the Aria Thermal Response Code.

A verification effort was undertaken to evaluate the implementation of the new advective bar capability in the Aria thermal response code. Several approaches to the verification process were taken : a mesh refinement study to demonstrate solution convergence in the fluid and the solid, visually examining the mapping of the advective bar element nodes to the surrounding surfaces, and a comparison of solutions produced using the advective bars for simple geometries with solutions from commercial CFD software . The mesh refinement study has shown solution convergence for simple pipe flow in both temperature and velocity . Guidelines were provided to achieve appropriate meshes between the advective bar elements and the surrounding volume. Simulations of pipe flow using advective bars elements in Aria have been compared to simulations using the commercial CFD software ANSYS Fluent (r) and provided comparable solutions in temperature and velocity supporting proper implementation of the new capability. Verification of Advective Bar Elements iv Acknowledgements A special thanks goes to Dean Dobranich for his guidance and expertise through all stages of this effort . His advice and feedback was instrumental to its completion. Thanks also goes to Sam Subia and Tolu Okusanya for helping to plan many of the verification activities performed in this document. Thank you to Sam, Justin Lamb and Victor Brunini for their assistance in resolving issues encountered with running the advective bar element model. Finally, thanks goes to Dean, Sam, and Adam Hetzler for reviewing the document and providing very valuable comments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Contingency Contractor Optimization Phase 3 Sustainment Cost by JCA Implementation Guide

This document provides implementation guidance for implementing personnel group FTE costs by JCA Tier 1 or 2 categories in the Contingency Contractor Optimization Tool – Engineering Prototype (CCOT-P). CCOT-P currently only allows FTE costs by personnel group to differ by mission. Changes will need to be made to the user interface inputs pages and the database

97 MATHEMATICS AND COMPUTING↗

U 3 Si 2 Fabrication and Testing for Implementation into the BISON Fuel Performance Code

A creep test stand was designed and constructed for compressive creep testing of U 3 Si 2 pellets. This is described in Chapter 3. Creep testing of U 3 Si 2 pellets was completed. In total, 13 compressive creep tests of U 3 Si 2 pellets was successfully completed. This is reported in Chapter 3. Secondary creep model of U 3 Si 2 was developed and implemented in BISON. This is described in Chapter 4. Properties of U 3 Si 2 were implemented in BISON. This is described in Chapter 4. A resonant frequency and damping analyzer (RFDA) using impulse excitation technique (IET) was setup, tested, and used to analyze U 3 Si 2 samples to measure Young’s and Shear Moduli which were then used to calculate the Poisson ratio for U 3 Si 2 . This is described in Chapter 5. Characterization of U 3 Si 2 samples was completed. Samples were prepared and analyzed by XRD, SEM, and optical microscopy. Grain size analysis was conducted on images. SEM with EDS was used to analyze second phase precipitates. Impulse excitation technique was used to determine the Young’s and Shear Moduli of a tile specimen which allowed for the determination of the Poisson ratio. Helium pycnometry and mercury intrusion porosimetry was performed and used with image analysis to determine porosity size distribution. Vickers microindentation characterization method was used to evaluate the mechanical properties of U 3 Si 2 including toughness, hardness, and Vickers hardness. Electrical resistivity measurement was done using the four-point probe method. This is reported in Chapter 5.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Assessing the Implementation of an SDM at Sandia and LLNL

This report assesses the proposed implementation of a Scientific Data Management system that could be co-developed by LLNL and SNL and installed at each lab. In the current view, the systems would not be connected to each other. This report examines the different collaboration possibilities and status of planning and implementation of the teams at LLNL and SNL. The report uses identified requirements from previous work that has been done and documented in [1]. In that work, a set of simulation data management requirements was developed during a series of meetings, starting from requirements developed by Sandia Laboratory. These requirements are expected to evolve, and it is recommended that these requirements be revisited and updated for the following reasons: 1- Advancement in the computing hardware and software which leads to more processing power and better data movement speeds. 2- Advancement in computer algorithms which creates opportunities for better data management and analysis. 3- The need to expand and add to the capabilities of the SDM tools due to advancement in the applications software and due to new requirements by the scientific community. This report builds upon the experience from the work that has been done by some of the team members and the current SDM development efforts at LLNL and Sandia.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Chemics-Reactors: A Preliminary Python Program for Implementing Network Models of Multiphase Reactors

We discuss the design and implementation of a preliminary software package written in Python 3 that is intended to represent complex multiphase reactors as networks of ideal continuous stirred tank reactors. This software also implements statistical design of experiments, uncertainty quantification, and global sensitivity analysis. These advanced features can provide important qualitative and quantitative insights into the effect of operating conditions and model parameters on predicted reactor performance. We demonstrate the utility of the program by modeling the vapor phase catalytic upgrading of bio-oil in a bubbling fluidized bed reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗