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DOE OSTI2023

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

KRUSTY Experiment: Reactivity Insertion Accident Analysis

The centerpiece of the Kilopower Project, i.e., the Kilowatt Reactor Using Stirling TechnologY (KRUSTY) test, consists of the development and testing of a ground technology demonstration of a small fission power system based on a 1-kW(electric) space science power requirement. The KRUSTY test was authorized by the U.S. Department of Energy’s (DOE’s) National Nuclear Security Administration Nevada Field Office. Authorization was obtained by adding an amendment to the existing regulatory documents for the National Criticality Experiments Research Center to cover the KRUSTY experiment. This amendment was reviewed and approved by the DOE. The most important safety question for the experiment was the addition of over 2 $ of excess reactivity to the reactor system. This amount of excess reactivity meant that the analyst could postulate accidents where the reactor went prompt critical, leading to physical shock or melting of the fuel. This paper analyzes these accidents using computer calculations and examines the controls used to mitigate them. The estimation of the impacts both on accident progression and consequences of reactivity insertion events was a significant part of obtaining approval for the KRUSTY experiment. The regulatory approval of KRUSTY was one of the first to be obtained for a completely new reactor concept in many decades.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRSDate not supplied

Clearance Sensitivity Mitigation in Small Core Compressors

As future aircraft become lighter and more aerodynamically efficient, thrust requirements will decrease, reducing the core size of the engine. Furthermore, in the pursuit of improved fuel burn, engine overall pressure ratio and bypass ratio will increase, further driving down engine core size. These drivers together mean that the core size, or corrected mass flow rate at the compressor exit, for future single-aisle aircraft applications will shrink below 3.0 lbm/s. Traditionally, this small core compressor size is in the domain of axi-centrifugal designs, machines that are typically less efficient and limited to pressure ratios of ~25 due to stress and thermomechanical fatigue in the centrifugal impeller. In this light, NASA, Pratt & Whitney and the Raytheon Technologies Research Center embarked upon a program to develop technologies to enable an all-axial high-pressure compressor with a core size below 3.0 lbm/s and an overall pressure ratio greater than 50. One of the challenges with an all-axial high-pressure compressor at this core size is the small span at the rear of the compressor. As core size is scaled down, the rotor tip clearances do not scale with span, leading to significant efficiency penalties. This paper documents a numerical and experimental effort to mitigate this penalty through design optimization and technology insertion, enabling an estimated 5 to 10% fuel burn reduction relative to 2020 best-in-class. The experimental program consisted of two builds of a high-speed rig: a baseline build and a second build to insert technology to manage large rotor tip gap/span ratios. The results demonstrated a reduction in the sensitivity of the compressor to large clearance ratios, which would be likely at the end-of-life of a small core application. The test campaign demonstrated that, with the insertion of technology, small core compressors can maintain a similar efficiency to current best-in-class large core size compressors. In addition to advancing the state-of-the-art of technology, the program also advanced the modeling standards for multistage compressors with large clearance-to-span ratios. The validation of this approach is described in the paper.

Axial Compressors↗

DOE OSTI2022

Improved Verification and Validation Testing and Tools including Nuclear Criticality Safety Applications with the MCNP6.3® Code [Abstract]

A new Python-based framework has been developed to enable a more consistent layout with automatable setup, execution, and documentation of all verification and validation (V&V) test suites previously established for use with the MCNP code. In this paper, the new general framework for the V&V test suites is discussed, including information on all of the current capabilities and plans for future capabilities. For nuclear criticality safety applications, the existing V&V benchmark problems within the criticality, extended criticality, and analytic k-effective test suites have been ported into this new framework. In addition, the status and updates to the Rossi-alpha and subcritical multiplicationtest suites will be discussed. Some V&V results exercising new MCNP6.3 capabilities will be demonstrated.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Energy Sciences Network (ESnet): Nuclear Physics Network Requirements Review Report

In May 2019, ESnet and the Office of Nuclear Physics (NP) of the DOE Office of Science organized an ESnet requirements review of NP-supported activities. Preparation for this event included identification of key stakeholders to the process: program and facility management, research groups, technology providers, and a number of external observers. These individuals were asked to prepare formal case study documents about their relationship to the NP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward. A series of pre-planning meetings better prepared case study authors for this task and facilitated a smooth transition to the in-person review.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2011

Drop Size Distribution Measurements Supporting the NASA Global Precipitation Measurement Mission: Infrastructure and Preliminary Results

Global Precipitation Measurement Mission (GPM) retrieval algorithm validation requires datasets that characterize the 4-D structure, variability, and correlation properties of hydrometeor particle size distributions (PSD) and accumulations over satellite fields of view (5 -- 50 km). Key to this process is the combined use of disdrometer and polarimetric radar platforms. Here the disdrometer measurements serve as a reference for up-scaling dual-polarimetric radar observations of the PSD to the much larger volumetric sampling domain of the radar. The PSD observations thus derived provide a much larger data set for assessing DSD variability, and satellite-based precipitation retrieval algorithm assumptions, in all three spatial dimensions for a range of storm types and seasons. As one component of this effort, the GPM Ground Validation program recently acquired five 3rd generation 2D Video disdrometers as part of its Disdrometer and Radar Observations of Precipitation Facility (DROP), currently hosted in northern Alabama by the NASA Marshall Space Flight Center and the University of Alabama in Huntsville. These next-generation 2DVDs were operated and evaluated in different phases of data collection under the scanning domain of the UAH ARMOR C-band dual-polarimetric radar. During this period approximately 7500 minutes of PSD data were collected and processed to create gamma size distribution parameters using a truncated method of moments approach. After creating the gamma parameter datasets the DSDs were then used as input to T-matrix code for computation of polarimetric radar moments at C-band. The combined dataset was then analyzed with two basic objectives in mind: 1) the investigation of seasonal variability in the rain PSD parameters as observed by the 2DVDs; 2) the use of combined polarimetric moments and observed gamma distribution parameters in a functional form to retrieve PSD parameters in 4-D using the ARMOR radar for precipitation occurring in different seasons and for different rain system types. Preliminary results suggest that seasonal variations in the DSD parameters do occur, but are most pronounced when comparing tropical PSDs to either winter or summer convective precipitation. For example the previously documented shift to relatively smaller drop diameters in higher number concentrations for equivalent rain rate bins was observed in tropical storm rainbands occurring over Huntsville. On a more inter seasonal basis empirical fits between parameters such as D0 and ZDR do not appear to exhibit robust seasonal biases- i.e., one fit seems to work for all seasons within acceptable standard error (O[10%]) for estimates of D0. In polarimetric retrievals of the vertical variability in PSD (rain layer) for a tropical rainband we find that the Do varies with height when partitioned by specified precipitation categories (e.g., convective or stratiform, heavy and light stratiform etc.) but this variation is of order 10-20% and is smaller than the difference in D0 observed between the basic delineation of convective and stratiform precipitation types. Currently we are expanding our analysis of the vertical structure of the PSD to include several seasonally and/or dynamically-different storm system types (e.g., winter convection and stratiform events; summer mid-latitude convective etc.) sampled by ARMOR. The study will present the results of our combined analyses.

Petersen, Walter A.↗

DOE OSTI2016

Dynamic analysis environment for nuclear forensic analyses

We report a Dynamic Analysis Environment (DAE) software package is introduced to facilitate group inclusion/exclusion method testing, evaluation and comparison for pre-detonation nuclear forensics applications. Employing DAE, the multivariate signatures of a questioned material can be compared to the signatures for different, known groups, enabling the linking of the questioned material to its potential process, location, or fabrication facility. Advantages of using DAE for group inclusion/exclusion include built-in query tools for retrieving data of interest from a database, the recording and documentation of all analysis steps, a clear visualization of the analysis steps intelligible to a non-expert, and the ability to integrate analysis tools developed in different programming languages. Two group inclusion/exclusion methods are implemented in DAE: principal component analysis, a parametric feature extraction method, and k nearest neighbors, a nonparametric pattern recognition method. Spent Fuel Isotopic Composition (SFCOMPO), an open source international database of isotopic compositions for spent nuclear fuels (SNF) from 14 reactors, is used to construct PCA and KNN models for known reactor groups, and 20 simulated SNF samples are utilized in evaluating the performance of these group inclusion/exclusion models. For all 20 simulated samples, PCA in conjunction with the Q statistic correctly excludes a large percentage of reactor groups and correctly includes the true reactor of origination. As a result, employing KNN, 14 of the 20 simulated samples are classified to their true reactor of origination.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Guide to Using Onionskin Analysis Code (U)

This document is a guide to using R-code written for the purpose of analyzing onionskin experiments. We expect the user to be very familiar with statistical methods and the R programming language. For more details about onionskin experiments and the statistical methods mentioned in this document see Storlie, Fugate, et al. (2013). Engineers at LANL experiment with detonators and high explosives to assess performance. The experimental unit, called an onionskin, is a hemisphere consisting of a detonator and a booster pellet surrounded by explosive material. When the detonator explodes, a streak camera mounted above the pole of the hemisphere records when the shock wave arrives at the surface. The output from the camera is a two-dimensional image that is transformed into a curve that shows the arrival time as a function of polar angle. The statistical challenge is to characterize a baseline population of arrival time curves and to compare the baseline curves to curves from a new, so-called, test series. The hope is that the new test series of curves is statistically similar to the baseline population.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

NASA NTRS2004

Information Technology Support in the 8000 Directorate

My summer internship was spent supporting various projects within the Environmental Management Office and Glenn Safety Office. Mentored by Eli Abumeri, I was trained in areas of Information Technology such as: Servers, printers, scanners, CAD systems, Web, Programming, and Database Management, ODIN (networking, computers, and phones). I worked closely with the Chemical Sampling and Analysis Team (CSAT) to redesign a database to more efficiently manage and maintain data collected for the Drinking Water Program. This Program has been established for over fifteen years here at the Glenn Research Center. It involves the continued testing and retesting of all drinking water dispensers. The quality of the drinking water is of great importance and is determined by comparing the concentration of contaminants in the water with specifications set forth by the Environmental Protection Agency (EPA) in the Safe Drinking Water Act (SDWA) and its 1986 and 1991 amendments. The Drinking Water Program consists of periodic testing of all drinking water fountains and sinks. Each is tested at least once every 2 years for contaminants and naturally occurring species. The EPA's protocol is to collect an initial and a 5 minute draw from each dispenser. The 5 minute draw is what is used for the maximum contaminant level. However, the CS&AT has added a 30 second draw since most individuals do not run the water 5 minutes prior to drinking. This data is then entered into a relational Microsoft Access database. The database allows for the quick retrieval of any test@) done on any dispenser. The data can be queried by building number, date or test type, and test results are documented in an analytical report for employees to read. To aid with the tracking of recycled materials within the lab, my help was enlisted to create a database that could make this process less cumbersome and more efficient. The date of pickup, type of material, weight received, and unit cost per recyclable. This information could then calculate the dollar amount generated by the recycling of certain materials. This database will ultimately prove useful in determining the amounts of materials consumed by the lab and will help serve as an indicator potential overuse.

FROM↗

DOE OSTI2021

Transient Efficiency Flexibility and Reliability Optimization of Coal-Fired Power Plants: Model-Predictive Control Library Development (Report)

This document pertains to the reporting requirements of DOE contract FE-0031767. The document covers the development of a model predictive control (MPC) library for implementing MPC for a general dynamic system. The library is implemented in a standardized manner in Matlab/Simulink, where core functions on model prediction, linearization and formulation and solution of a quadratic programming (QP) optimization problem is done in the core library - independent of the specific application. The user can provide the application-specific dynamic model in continuous and discrete time, to rapidly implement and test the MPC performance in a desktop simulation. The MPC optimization objective and constraints are also easily configured via an Excel file to allow iterative refinement as needed. Finally, the MPC library enables a rapid deployment to a target environment through auto C-code generation and containerization. The MPC library works seamlessly with the model based estimation (MBE) library to obtain the overall output feedback control solution. In this program, the reduced order model (ROM) of a coal-fired power plant (CFPP) is used to implement and test the MPC solution.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2025

European Contributions to Fermilab Accelerator Upgrades and Facilities for the DUNE Experiment

The Proton Improvement Plan (PIP-II) to the FNAL accelerator chain and the Long-Baseline Neutrino Facility (LBNF) will provide the world's most intense neutrino beam to the Deep Underground Neutrino Experiment (DUNE) enabling a wide-ranging physics program. This document outlines the significant contributions made by European national laboratories and institutes towards realizing the first phase of the project with a 1.2 MW neutrino beam. Construction of this first phase is well underway. For DUNE Phase II, this will be closely followed by an upgrade of the beam power to > 2 MW, for which the European groups again have a key role and which will require the continued support of the European community for machine aspects of neutrino physics. Beyond the neutrino beam aspects, LBNF is also responsible for providing unique infrastructure to install and operate the DUNE neutrino detectors at FNAL and at the Sanford Underground Research Facility (SURF). The cryostats for the first two Liquid Argon Time Projection Chamber detector modules at SURF, a contribution of CERN to LBNF, are central to the success of the ongoing execution of DUNE Phase I. Likewise, successful and timely procurement of cryostats for two additional detector modules at SURF will be critical to the success of DUNE Phase II and the overall physics program. The DUNE Collaboration is submitting four main contributions to the 2026 Update of the European Strategy for Particle Physics process. This paper is being submitted to the 'Accelerator technologies' and 'Projects and Large Experiments' streams. Additional inputs related to the DUNE science program, DUNE detector technologies and R&D, and DUNE software and computing, are also being submitted to other streams.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

User Manual - HydraGNN: Distributed PyTorch Implementation of Multi-Headed Graph Convolutional Neural Networks

This document serves as user manual for HydraGNN, a scalable graph neural network (GNN) architecture that allows for a simultaneous prediction of multiple target properties using multi-task learning (MTL). The HydraGNN architecture is constructed by successive superposition of three different sets of layers. The first set is made of message-passing layers to exchange information across nodes in the graph and use this to update the nodal features. The second set is made of global pooling layers that aggregate information from all the nodes in the graph and map it into a scalar, and is needed only for global target properties that are related to the entire graph. The third set of layers is dedicated to the implementation of MTL, which is enabled by forking of the architecture into separate heads, each one of them dedicated to the predictive task of one specific target property. Through an object-oriented programming paradigm, HydraGNN is templated over different message-passing policies, which allows for a user-friendly hyperparameter study to assess the sensitivity of the predictive performance of the HydraGNN architecture on a specific dataset with respect to the choice of the message-passing policy. The object-oriented paradigm used by HydraGNN also allows for a user-friendly inclusion of newly developed message passing policies within the existing framework. HydraGNN supports distributed computing capabilities for scalable data reading and scalable training on leadership-class supercomputers.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2016

Experimenting Galileo on Board the International Space Station

The SCaN Testbed is an advanced integrated communications system and laboratory facility installed on the International Space Station (ISS) in 2012. The testbed incorporates a set of new generation of Software Defined Radio (SDR) technologies intended to allow researchers to develop, test, and demonstrate new communications, networking, and navigation capabilities in the actual environment of space. Qascom, in cooperation with ESA and NASA, is designing a Software Defined Radio GalileoGPS Receiver capable to provide accurate positioning and timing to be installed on the ISS SCaN Testbed. The GalileoGPS waveform will be operated in the JPL SDR that is constituted by several hardware components that can be used for experimentations in L-Band and S-Band. The JPL SDR includes an L-Band Dorne Margolin antenna mounted onto a choke ring. The antenna is connected to a radio front end capable to provide one bit samples for the three GNSS frequencies (L1, L2 and L5) at 38 MHz, exploiting the subharmonic sampling. The baseband processing is then performed by an ATMEL AT697 processor (100 MIPS) and two Virtex 2 FPGAs. The JPL SDR supports the STRS (Space Telecommunications Radio System) that provides common waveform software interfaces, methods of instantiation, operation, and testing among different compliant hardware and software products. The standard foresees the development of applications that are modular, portable, reconfigurable, and reusable. The developed waveform uses the STRS infrastructure-provided application program interfaces (APIs) and services to load, verify, execute, change parameters, terminate, or unload an application. The project is divided in three main phases. 1)Design and Development of the GalileoGPS waveform for the SCaN Testbed starting from Qascom existing GNSS SDR receiver. The baseline design is limited to the implementation of the single frequency Galileo and GPS L1E1 receiver even if as part of the activity it will be to assess the feasibility of a dual frequency implementation (L1E1+L5E5a) in the same SDR platform.2)Qualification and test the GalileoGPS waveform using ground systems available at the NASA Glenn Research Center. Experimenters can have access to two SCaN Testbed ground based systems for development and verification: the Experimenter Development System (EDS) that is intended to provide initial opportunity for software testing and basic functional validation and the Ground Integration Unit (GIU) that is a high fidelity version of the SCaN Testbed flight system and is therefore used for more controlled final development testing and verification testing.3)Perform in-orbit validation and experimentation: The experimentation phase will consists on the collection of raw measurements (pseudorange, Carrier phase, CN0) in space, assessment on the quality of the measurements and the receiver performances in terms of signal acquisition, tracking, etc. Finally computation of positioning in space (Position, Velocity and time) and assessment of its performance.(Complete abstract in attached document).

GPS↗

NASA NTRS2016

Experimenting Galileo on Board the International Space Station

Galileo↗

NASA NTRS2014

Turbulence Modeling Verification and Validation

Computational fluid dynamics (CFD) software that solves the Reynolds-averaged Navier-Stokes (RANS) equations has been in routine use for more than a quarter of a century. It is currently employed not only for basic research in fluid dynamics, but also for the analysis and design processes in many industries worldwide, including aerospace, automotive, power generation, chemical manufacturing, polymer processing, and petroleum exploration. A key feature of RANS CFD is the turbulence model. Because the RANS equations are unclosed, a model is necessary to describe the effects of the turbulence on the mean flow, through the Reynolds stress terms. The turbulence model is one of the largest sources of uncertainty in RANS CFD, and most models are known to be flawed in one way or another. Alternative methods such as direct numerical simulations (DNS) and large eddy simulations (LES) rely less on modeling and hence include more physics than RANS. In DNS all turbulent scales are resolved, and in LES the large scales are resolved and the effects of the smallest turbulence scales are modeled. However, both DNS and LES are too expensive for most routine industrial usage on today's computers. Hybrid RANS-LES, which blends RANS near walls with LES away from walls, helps to moderate the cost while still retaining some of the scale-resolving capability of LES, but for some applications it can still be too expensive. Even considering its associated uncertainties, RANS turbulence modeling has proved to be very useful for a wide variety of applications. For example, in the aerospace field, many RANS models are considered to be reliable for computing attached flows. However, existing turbulence models are known to be inaccurate for many flows involving separation. Research has been ongoing for decades in an attempt to improve turbulence models for separated and other nonequilibrium flows. When developing or improving turbulence models, both verification and validation are important steps in the process. Verification insures that the CFD code is solving the equations as intended (no errors in the implementation). This is typically done either through the method of manufactured solutions (MMS) or through careful step-by-step comparisons with other verified codes. After the verification step is concluded, validation is performed to document the ability of the turbulence model to represent different types of flow physics. Validation can involve a large number of test case comparisons with experiments, theory, or DNS. Organized workshops have proved to be valuable resources for the turbulence modeling community in its pursuit of turbulence modeling verification and validation. Workshop contributors using different CFD codes run the same cases, often according to strict guidelines, and compare results. Through these comparisons, it is often possible to (1) identify codes that have likely implementation errors, and (2) gain insight into the capabilities and shortcomings of different turbulence models to predict the flow physics associated with particular types of flows. These are valuable lessons because they help bring consistency to CFD codes by encouraging the correction of faulty programming and facilitating the adoption of better models. They also sometimes point to specific areas needed for improvement in the models. In this paper, several recent workshops are summarized primarily from the point of view of turbulence modeling verification and validation. Furthermore, the NASA Langley Turbulence Modeling Resource website is described. The purpose of this site is to provide a central location where RANS turbulence models are documented, and test cases, grids, and data are provided. The goal of this paper is to provide an abbreviated survey of turbulence modeling verification and validation efforts, summarize some of the outcomes, and give some ideas for future endeavors in this area.

Rumsey, Christopher L.↗

DOE OSTI2017

Application of Performance Analysis Tools on SNL ASC Codes

This milestone 1) exercised a broad set of performance profiling and analysis tools, including tools whose development has been promoted by the ASC program; 2) exercised the tools on two different SNL ASC codes, one Sierra code (Sierra/Aria, a C++ codebase) and one RAMSES code (ITS, a Fortran codebase); and 3) exercised the tools on multiple platforms, including the CTS-1 (e.g., Serrano) and ATS-1 Trinity (e.g., Mutrino) platforms. The milestone generated a plethora of strong and weak scaling, trend and profile data for multiple versions and problem cases for each of the two codes. A wealth of experience was gained with the various tools that included identification of problems, an improved understanding of feature sets, enhanced usage documentation, and insights for future tool-development. Results are provided from a large number and variety of performance analysis runs with the target codes, together with instructions for how to make use of the tools with the codes.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2017

Designing and Developing Web-Based Administrative Tools for Program Management

The task assigned for this internship was to develop a new tool for tracking projects, their subsystems, the leads, backups, and other employees assigned to them, as well as all the relevant information related to the employee (WBS (time charge) codes, time distribution, certifications, and assignments). Currently, this data is tracked manually using a number of different spreadsheets and other tools simultaneously by a number of different people; some of these documents are then merged into one large document. This often leads to inconsistencies and loss in data due to human error. By simplifying the process of tracking this data and aggregating it into a single tool, it is possible to significantly decrease the potential for human error and time spent collecting and checking this information. II. Objective The main objective of this internship is to develop a web-based tool using Ruby on Rails to serve as a method of easily tracking projects, subsystems, and points of contact, along with employees, their assignments, time distribution, certifications, and contact information. Additionally, this tool must be capable of generating a number of different reports based on the data collected. It was important that this tool deliver all of this information using a readable and intuitive interface.

Material↗

DOE OSTI2021

Critical Experiment Design Phase 2 Report for Integral Request 304

This report documents the second phase of the critical experiment design process (CED-2) conducted as part of integral experiment request (IER) 304. The purpose of IER-304 is to develop a temperature-dependent critical experiment capability at the Sandia National Laboratories critical experiment facility using low-enriched uranium oxide fuel. Only a few benchmark quality critical experiments are currently available to validate criticality safety computational methods at temperatures other than room temperature. Recent advancements in computational techniques such as implementation of on-the-fly Doppler broadening techniques and advanced treatment of thermal scattering data necessitate the development of additional experimental capabilities in this area. The work described in this report developed representative configurations using 7uPCX and BUCCX fuels, analyzed the physics exercised by the different arrays, and analyzed the estimated experimental uncertainties. This report also scopes the information necessary for performing modifications to the reactor to accommodate operation at elevated and reduced temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗