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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 OSTI2023

Recent Code Developments/Improvements to SAM Multi-dimensional Flow Model

The System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. In addition to its conventional one-dimensional flow network module, the multi-dimensional flow model of SAM offers significant benefits to its end-users, including the U.S. NRC, who uses it to develop reference models for advanced reactor concepts. This report provides a summary of the recent progress achieved under DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program in the continuous code development and improvements of the SAM code, specifically its multi-dimensional flow model. The improvements include enhancements to the physical model, code usability, addressing user feedback, and compliance with the SQA program standards that aim to enhance and maintain the quality of the software.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Preliminary Examination of Ethanol Fuel Effects on EPA’s R-factor for Vehicle Fuel Economy

The U.S. Department of Energy (DOE) supported a test program from 2007 through 2012 to evaluate the potential impacts of intermediate ethanol blends (also known as mid-level blends) on legacy vehicles and other engines. The purpose of the program was to assess the viability of using intermediate ethanol blends as a contributor to meeting national goals for the use of renewable fuels. Appendix A lists a bibliography of related studies. The catalyst durability program involved aging and emissions testing vehicles on a range of ethanol blends. The study was completed in 2011 and a final report issued shortly after. This report describes a preliminary analysis of the fuel economy data from the catalyst durability study, to determine the proper value for the R factor which is called out in the Code of Federal Regulations (CFR) for computing vehicle fuel economy on the certification cycle. The fuel economy equation that is specified in CFR for gasoline-fuelled vehicles is based on a carbon mass balance (CMB) approach to determine the amount of fuel consumed during the test by measuring the carbon-bearing emissions that are produced; however, it also incorporates a scaling factor (R factor) based on the net heating value of the fuel and the sensitivity of fuel economy to changes in the heating value. The impact of the R factor is a fixed ratio in the resultant fuel economy that is dependent upon fuel properties other than those required for a typical CMB calculation. This equation was put in place in 1988 to correct for differences between certification fuels to address corporate average fuel economy (CAFE) credit issues associated with fuel property variations. The algorithm adjusts the calculated fuel economy to compute what would have been measured had the 1975 certification fuel been used for the test. The R factor was defined as the sensitivity of the fuel economy result to changes in fuel energy content. When R equals 1.0, the fuel economy change exactly tracks the energy density difference between the fuels. If R is less than 1.0, the fuel economy change is smaller than the change in energy density. The R factor was defined to be 0.6 based on tests using 1980s vehicles. Since that time, the Auto/Oil test program has established that the R factor for 1990s vehicles is higher (about 0.93). More recently EPA analyzed the EPAct/V2/E-89 dataset to compute the R factor, resulting in an average of 0.82 to 0.86. It is important to note that the EPAct/V2/E89 test program used the LA92 test cycle, a cycle known to contain more aggressive accelerations than the FTP. To date, EPA has only required emissions and fuel economy testing of gasoline vehicles with a certification fuel that does not contain ethanol. However in 2013 EPA issued a Proposed Rule seeking comment on the establishment of an emissions certification fuel containing ethanol, such as E10 or E15. Calculating modern vehicle fuel economy with the existing CFR equation with an R factor of 0.6 when ethanol blends are used produces significant errors. For the catalyst durability program, a straightforward CMB approach was used to compute fuel economy, thereby allowing a straightforward evaluation of the impact of ethanol content on fuel economy. However, if an ethanol-containing fuel is to become the new certification fuel for light-duty vehicles, consistent application of the CFR equation needs to be considered for the benefit of manufacturers’ CAFE compliance. Analysis of city cycle Federal Test Procedure (FTP) fuel economy test results and fuel analyses from the catalyst durability study indicates that the average R-factor for modern vehicles is very close to unity at about 0.94±0.04. This result is very similar to the results of the 1993 Auto/Oil test program. Future work should examine other drive cycles, and advanced vehicle technologies which may reveal sensitivities to properties other than heating value.

intermediate ethanol blends↗
DOE OSTI2021

Towards performance portability in the Spark astrophysical magnetohydrodynamics solver in the Flash-X simulation framework

Simulations of core-collapse supernovae, and other astrophysical phenomena, are quintessential extreme-scale computing challenges. For core-collapse supernova simulations to be carried out by the ExaStar project under the Exascale Computing Project umbrella, a robust, efficient, and state-of-the-art magnetohydrodynamics solver is a critical requirement. In Flash-X, the primary software instrument for ExaStar, a new magnetohydrodynamics solver has been designed and implemented from the ground up to achieve accuracy and efficiency for simulations of complex astrophysical flows. This new solver, dubbed Spark, uses high-order spatial reconstruction, Runge-Kutta time integration, and an efficient cell-centered approach to satisfying the divergence-free condition for the magnetic fields. Spark was written to be optimized for data locality in cache hierarchy of CPUs. Since data locality optimizations for cache hierarchy are not directly compatible with those of accelerators, we have taken the approach of using program synthesis to avoid massive amounts of code replication that would be necessary if we were to maintain two different versions of the solver. Our program synthesis relies on a simple key-dictionary approach, implemented in python, that enables us to assemble the version of the solver suitable for the target hardware from code fragments identified by specific keys. In this work, we describe the data locality optimizations of the solver for CPUs and accelerators and the program synthesis tools that enable this portability. We also detail the parallel performance of Spark for both CPUs and accelerators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis

We report that replica-exchange molecular dynamics (REMD) has been proven to efficiently improve the convergence of free energy perturbation (FEP) calculations involving considerable reorganization of their surrounding. We previously introduced the FEP/(λ,H)-REMD algorithm for ligand binding, in which replicas along the alchemical thermodynamic coupling axis λ were expanded as a series of Hamiltonian boosted replicas along a second axis to form a two-dimensional (2D) replica-exchange exchange map [Jiang, W.; Roux, B., J. Chem. Theory Comput. 2010, 6 (9), 2559-2565]. Aiming to achieve a similar performance at a lower computational cost, we propose here a modified version of this algorithm in which only the end-states along the alchemical axis are augmented by boosted replicas. The reduced FEP/(λ,H)-REMD method with one-dimensional (1D) unbiased alchemical thermodynamic coupling axis λ is implemented on the basis of generic multiple copy algorithm (MCA) module of the biomolecular simulation program NAMD. The flexible MCA framework of NAMD enables a user to design customized replica-exchange patterns through Tcl scripting in the context of a highly parallelized simulation program without touching the source code. Two Hamiltonian tempering boosting scheme were examined with the new algorithm: a first one based on potential energy rescaling of a pre-identified “solute”, and a second one via the introduction of flattening torsional free energy barriers. As two illustrative examples with reliable experiment data, the absolute binding free energies of pxylene and n-butylbenzene to the nonpolar cavity of the L99A mutant of T4 lysozyme were calculated. Lastly, the tests demonstrate that the new protocol efficiently enhances the sampling of torsional motions for backbone and side chains around the binding pocket and accelerates the convergence of the free energy computations.

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

SU-E-T-437: Four-Dimensional Treatment Planning for Lung VMAT-SBRT

Purpose: To assess optimal treatment planning approach of Volumetric Modulated Arc Therapy for lung Stereotactic Body Radiation Therapy (VMAT-SBRT). Methods: Subjects were 10 patients with lung cancer who had undergone 4DCT. The internal target volume (ITV) volume ranged from 2.6 to 16.5cm{sup 3} and the tumor motion ranged from 0 to 2cm. From 4DCT, which was binned into 10 respiratory phases, 4 image data sets were created; maximum intensity projection (MIP), average intensity projection (AIP), AIP with the ITV replaced by 0HU (RITV-AIP) and RITV-AIP with the planning target volume (PTV) minus the internal target volume was set to −200 HU (HR-AIP). VMAT-SBRT plans were generated on each image set for a patient. 48Gy was prescribed to 95% of PTV. The plans were recalculated on all phase images of 4DCT and the dose distributions were accumulated using a deformable image registration software MIM Maestro™ as the 4D calculated dose to the gross tumor volume (GTV). The planned dose to the ITV and 4D calculated dose to the GTV were compared. Results: In AIP plan, 10 patients average of all dose parameters (D1%, D-mean, and D99%) discrepancy were 1Gy or smaller. MIP and RITV-AIP plans resulted in having common tendency and larger discrepancy than AIP plan. The 4D dose was lower than the planned dose, and 10 patients average of all dose parameters discrepancy were in range 1.3 to 2.6Gy. HR-AIP plan had the largest discrepancy in our trials. 4D calculated D1%, D-mean, and D99% were resulted in 3.0, 4.1, and 6.1Gy lower than the expected in plan, respectively. Conclusion: For all patients, the dose parameters expected in AIP plan approximated to 4D calculated. Using AIP image set seems optimal treatment planning approach of VMAT-SBRT for a mobile tumor. Funding Support: This work was supported by the Japan Society for the Promotion of Science Core-to-Core program (No. 23003)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

A Specification for a Godunov-type Eulerian 2-D Hydrocode, Revision 0

The purpose of this code specification is to describe an algorithm for solving the Euler equations of hydrodynamics in a 2D rectangular region in sufficient detail to allow a software developer to produce an implementation on their target platform using their programming language of choice without requiring detailed knowledge and experience in the field of computational fluid dynamics. It should be possible for a software developer who is proficient in the programming language of choice and is knowledgable of the target hardware to produce an efficient implementation of this specification if they also possess a thorough working knowledge of parallel programming and have some experience in scientific programming using fields and meshes. On modern architectures, it will be important to focus on issues related to the exploitation of the fine grain parallelism and data locality present in this algorithm. This specification aims to make that task easier by presenting the essential details of the algorithm in a systematic and language neutral manner while also avoiding the inclusion of implementation details that would likely be specific to a particular type of programming paradigm or platform architecture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Topology Optimization for Nonlinear Transient Applications Using a Minimally Invasive Approach (LDRD Final Report)

The purpose of this project was to devise, implement, and demonstrate a method that can use Sandia's existing analysis codes (e.g., Sierra, Alegra, the CTH hydro code) with minimal modification to generate objective function gradients for optimization-based design in transient, non-linear, coupled-physics applications. The approach uses a Moving Least Squares representation of the geometry to substantially reduce the number of geometric degrees of freedom. A Multiple-Program Multiple-Data computing model is then used to compute objective gradients via finite differencing. Details of the formulation and implementation are provided, and example applications are presented that show effectiveness and scalability of the approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Comparisons of RELAP5-3D Analyses to Experimental Data from the Natural Convection Shutdown Heat Removal Test Facility

The Reactor Cavity Cooling System (RCCS) is an important passive safety system being incorporated into the overall safety strategy for high temperature advanced reactor concepts such as the High Temperature Gas- Cooled Reactors (HTGR). The Natural Convection Shutdown Heat Removal Test Facility (NSTF) at Argonne National Laboratory (Argonne) reflects a 1/2-scale model of the primary features of one conceptual air-cooled RCCS design. The project conducts ex-vessel, passive heat removal experiments in support of Department of Energy Office of Nuclear Energy’s Advanced Reactor Technology (ART) program, while also generating data for code validation purposes. While experiments are being conducted at the NSTF to evaluate the feasibility of the passive RCCS, parallel modeling and simulation efforts are ongoing to support the design, fabrication, and operation of these natural convection systems. Both system-level and high fidelity computational fluid dynamics (CFD) analyses were performed to gain a complete understanding of the complex flow and heat transfer phenomena in natural convection systems. This paper provides a summary of the RELAP5-3D NSTF model development efforts and provides comparisons between simulation results and experimental data from the NSTF. Overall, the simulation results compared favorably to the experimental data, however, further analyses need to be conducted to investigate any identified differences.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2012

MiniGhost: A Miniapp for Exploring Boundary Exchange Strategies Using Stencil Computations in Scientific Parallel Computing

A broad range of scientific computation involves the use of difference stencils. In a parallel computing environment, this computation is typically implemented by decomposing the spacial domain, inducing a 'halo exchange' of process-owned boundary data. This approach adheres to the Bulk Synchronous Parallel (BSP) model. Because commonly available architectures provide strong inter-node bandwidth relative to latency costs, many codes 'bulk up' these messages by aggregating data into a message as a means of reducing the number of messages. A renewed focus on non-traditional architectures and architecture features provides new opportunities for exploring alternatives to this programming approach. In this report we describe miniGhost, a 'miniapp' designed for exploration of the capabilities of current as well as emerging and future architectures within the context of these sorts of applications. MiniGhost joins the suite of miniapps developed as part of the Mantevo project.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2012

HFBTHO

HFBRHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the nuclear energy Density Functional Theory (DFT), where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton densities. In HFBTHO, the energy density derives from the Skyrme effective two-body interaction between nucleons, nuclear superfluidity is treated at the Hartree-Fock-Bogoliubov (HFB) approximation, and axial-symmetry of the nuclear shape is assumed This version is the 2nd release of the program; the previous version has been published in Computer Physics Communications (1). It is the first version that has been partly developed at Lawrence Livermore National Laboratory.

Source record↗
DOE OSTI2012

HFBTHO

HFBRHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the nuclear energy Density Functional Theory (DFT), where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton densities. In HFBTHO, the energy density derives from the Skyrme effective two-body interaction between nucleons, nuclear superfluidity is treated at the Hartree-Fock-Bogoliubov (HFB) approximation, and axial-symmetry of the nuclear shape is assumed This version is the 2nd release of the program; the previous version has been published in Computer Physics Communications (1). It is the first version that has been partly developed at Lawrence Livermore National Laboratory.

Source record↗
DOE OSTI2016

Warthog: Progress on Coupling BISON and PROTEUS

The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program from the Office of Nuclear Energy at the Department of Energy (DOE) provides a robust toolkit for modeling and simulation of current and future advanced nuclear reactor designs. This toolkit provides these technologies organized across product lines, with two divisions targeted at fuels and end-to-end reactor modeling, and a third for integration, coupling, and high-level workflow management. The Fuels Product Line (FPL) and the Reactor Product Line (RPL) provide advanced computational technologies that serve each respective field effectively. There is currently a lack of integration between the product lines, impeding future improvements of simulation solution fidelity. In order to mix and match tools across the product lines, a new application called Warthog was produced. Warthog is built on the Multi-physics Object-Oriented Simulation Environment (MOOSE) framework developed at Idaho National Laboratory (INL). This report details the continuing efforts to provide the Integration Product Line (IPL) with interoperability using the Warthog code. Currently, this application strives to couple the BISON fuel performance application from the FPL using the PROTEUS Core Neutronics application from the RPL. Warthog leverages as much prior work from the NEAMS program as possible, enabling interoperability between the independently developed MOOSE and SHARP frameworks, and the libMesh and MOAB mesh data formats. Previous work performed on Warthog allowed it to couple a pin cell between the two codes. However, as the temperature changed due to the BISON calculation, the cross sections were not recalculated, leading to errors as the temperature got further away from the initial conditions. XSProc from the SCALE code suite was used to calculate the cross sections as needed. The remainder of this report discusses the changes to Warthog to allow for the implementation of XSProc as an external code. It also discusses the changes made to Warthog to allow it to fit more cleanly into the MultiApp syntax of the MOOSE framework. The capabilities, design, and limitations of Warthog will be described, in addition to some of the test cases that were used to demonstrate the code. Future plans for Warthog will be discussed, including continuation of the modifications to the input and coupling to other SHARP codes such as Nek5000.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Swift/T Guide

Swift/T is a hierarchical, parallel programming system that allows you to rapidly develop many-task workflows that call into sequential code concurrently. It is implemented with a compiler and runtime system; the Swift/Turbine Compiler (STC) allows you to write Swift programs and run them using Turbine. At runtime, Swift/T programs are MPI programs capable of utilizing very large supercomputers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Automatic Differentiation in MetaPhysicL and Its Applications in MOOSE

Efficient solution via Newton’s method of nonlinear systems of equations requires an accurate representation of the Jacobian, corresponding to the derivatives of the component residual equations with respect to the degrees of freedom. In practice these systems of equations often arise from spatial discretization of partial differential equations used to model physical phenomena. These equations may involve domain motion or material equations that are complex functions of the systems’ degrees of freedom. Computing the Jacobian by hand in these situations is arduous and prone to error. Finite difference approximations of the Jacobian or its action are prone to truncation error, especially in multiphysics settings. Symbolic differentiation packages may be used, but often result in an excessive number of terms in realistic model scenarios. An alternative to symbolic and numerical differentiation is automatic differentiation (AD), which propagates derivatives with every elementary operation of a computer program, corresponding to continual application of the chain rule. Automatic differentiation offers the guarantee of an exact Jacobian at a relatively small overhead cost. In this work, we outline the adoption of AD in the Multiphysics Object Oriented Simulation Environment (MOOSE) via the MetaPhysicL package. We describe the application of MOOSE’s AD capability to several sets of physics that were previously infeasible to model via hand-coded or Jacobian-free simulation techniques, including arbitrary Lagrangian-Eulerian and level-set simulations of laser melt pools, phase-field simulations with free energies provided through neural networks, and metallic nuclear fuel simulations that require inner Newton loop calculation of nonlinear material properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

SEAS Communication Engine: An Extensible, Flexible Wrapper for Co-Simulation Agents

When modeling and analyzing the power grid and other large scale systems, researchers often express scenarios as optimization problems and feed them into advanced software solvers. In order to allow multiple solvers to communicate with each other and share data from different domains, the National Renewable Energy Laboratory (NREL) and associated Department of Energy (DOE) labs have developed a software framework called the Hierarchical Engine for Large-scale Infrastructure Co-Simulation (HELICS). HELICS allows cosimulation via a collection of client libraries for different languages that can be called from the appropriate optimization software. However, these client libraries do not provide a higher level of abstraction beyond reading and writing data off of the shared HELICS bus. In this paper, we describe a new software library called the SEAS Communication Engine that exposes a higher-level API for running cosimulation problems. The SEAS Engine provides a class-based abstraction on top of the Python HELICS client, in order to allow users to implement their domain-specific cosimulations without needing to interact with core HELICS primitives. This will make adoption of HELICS and cosimulation in general easier, by exposing a simpler API. In the second part of the paper, we validate our library on a collection of different simulation examples, including the canonical IEEE 13 Bus Feeder. Lastly, we demonstrate using the SEAS Engine to directly call domain-specific code written in the Julia programming language. Our hope is that this will serve as a template for easily calling software in different programming languages via the SEAS Engine, thereby avoiding code duplication and complexity.

co-simulation↗
DOE OSTI2014

StreamJIT: a commensal compiler for high-performance stream programming

There are many domain libraries, but despite the performance benefits of compilation, domain-specific languages are comparatively rare due to the high cost of implementing an optimizing compiler. We propose commensal compilation, a new strategy for compiling embedded domain-specific languages by reusing the massive investment in modern language virtual machine platforms. Commensal compilers use the host language's front-end, use host platform APIs that enable back-end optimizations by the host platform JIT, and use an autotuner for optimization selection. The cost of implementing a commensal compiler is only the cost of implementing the domain-specific optimizations. We demonstrate the concept by implementing a commensal compiler for the stream programming language StreamJIT atop the Java platform. Our compiler achieves performance 2.8 times better than the StreamIt native code (via GCC) compiler with considerably less implementation effort.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Charged particle tracking through electrostatic wire meshes using the finite element method

Wire meshes are used across many disciplines to accelerate and focus charged particles, however, analytical solutions are non-exact and few codes exist which simulate the exact fields around a mesh with physical sizes. A tracking code based in Matlab-Simulink using field maps generated using finite element software has been developed which tracks electrons or ions through electrostatic wire meshes. The fields around such a geometry are presented as an analytical expression using several basic assumptions, however, it is apparent that computational calculations are required to obtain realistic values of electric potential and fields, particularly when multiple wire meshes are deployed. The tracking code is flexible in that any quantitatively describable particle distribution can be used for both electrons and ions as well as other benefits such as ease of export to other programs for analysis. The code is made freely available and physical examples are highlighted where this code could be beneficial for different applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

RAJA - LLNL HPC Architecture Portability Encapsulation Layer Version 1.0

RAJA is a collection of C++ software abstractions designed to make HPC applications portable across a range of hardware architectures and programming models. The main conceptual abstraction in FAJA is a loop. RAJA provides abstractions for types, loop execution and scheduling, and loop iteration space portioning and ordering cooperate to insulate algorithms in application code that domain experts write from implementations details of those algorithms that may need to depend on the underlying computer hardware for high performance.

ECP↗