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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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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2011

Development of a Micromegas TPC for Low Energy Heavy Ions Measurement for Nuclear Fission and Astrophysics Applications

Time Projection Chambers are widely used since many years for tracking and identification of charged particles in high energy physics. We present a new R and D project to investigate the feasibility of a Micromegas TPC for low energy heavy ions detection. Two physics cases are relevant for this project. The first is the study of the nuclear fission of actinides by measuring the fission fragments properties (mass, nuclear charge, kinetic energy) that will be performed at different installations and in particular at the NFS facility to be built in the framework of the SPIRAL2 project in GANIL. The second physics case is the study of heavy ion reactions, like ({alpha},{gamma}), ({alpha},p), ({alpha},n) and all the inverse reactions in the energy range between 1.5 and 3 AMeV using both stable and radioactive beams. These reactions have a key role in p process in nuclear astrophysics to explain the synthesis of heavy proton-rich nuclei. Within the project, a large effort is devoted to Monte-Carlo simulations and a detailed benchmark of different simulation codes on the energy loss and range in gas of heavy ions at low energy has been performed. A new approach for simulating the ion charge state evolution in GEANT4 is also presented. Finally, preliminary results of an experimental test campaign on prototype are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2010

Advanced Simulation and Computing Fiscal Year 2011-2012 Implementation Plan, Revision 0

The Stockpile Stewardship Program (SSP) is a single, highly integrated technical program for maintaining the surety and reliability of the U.S. nuclear stockpile. The SSP uses past nuclear test data along with current and future non-nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. It includes stockpile surveillance, experimental research, development and engineering (D&E) programs, and an appropriately scaled production capability to support stockpile requirements. This integrated national program requires the continued use of current facilities and programs along with new experimental facilities and computational enhancements to support these programs. The Advanced Simulation and Computing Program (ASC) is a cornerstone of the SSP, providing simulation capabilities and computational resources to support the annual stockpile assessment and certification, to study advanced nuclear weapons design and manufacturing processes, to analyze accident scenarios and weapons aging, and to provide the tools to enable stockpile Life Extension Programs (LEPs) and the resolution of Significant Finding Investigations (SFIs). This requires a balanced resource, including technical staff, hardware, simulation software, and computer science solutions. In its first decade, the ASC strategy focused on demonstrating simulation capabilities of unprecedented scale in three spatial dimensions. In its second decade, ASC is focused on increasing its predictive capabilities in a three-dimensional (3D) simulation environment while maintaining support to the SSP. The program continues to improve its unique tools for solving progressively more difficult stockpile problems (focused on sufficient resolution, dimensionality and scientific details); to quantify critical margins and uncertainties (QMU); and to resolve increasingly difficult analyses needed for the SSP. Moreover, ASC has restructured its business model from one that was very successful in delivering an initial capability to one that is integrated and focused on requirements-driven products that address long-standing technical questions related to enhanced predictive capability in the simulation tools. ASC must continue to meet three objectives: Objective 1 - Robust Tools. Develop robust models, codes, and computational techniques to support stockpile needs such as refurbishments, SFIs, LEPs, annual assessments, and evolving future requirements. Objective 2 - Prediction through Simulation. Deliver validated physics and engineering tools to enable simulations of nuclear weapons performance in a variety of operational environments and physical regimes and to enable risk-informed decisions about the performance, safety, and reliability of the stockpile. Objective 3 - Balanced Operational Infrastructure. Implement a balanced computing platform acquisition strategy and operational infrastructure to meet Directed Stockpile Work (DSW) and SSP needs for capacity and high-end simulation capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Nonlinear dissipation of circularly polarized Alfven waves due to the beam-induced obliquely propagating waves

In the present study, the dissipation processes of circularly polarized Alfven waves in solar wind plasmas including beam components are numerically discussed by using a 2-D hybrid simulation code. Numerical results suggest that the parent Alfven waves are rapidly dissipated due to the presence of the beam-induced obliquely propagating waves, such as kinetic Alfven waves. The nonlinear wave-wave coupling is directly evaluated by using the induction equation for the parent wave. It is also observed both in the 1-D and 2-D simulations that the presence of large amplitude Alfven waves strongly suppresses the beam instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

TU-H-CAMPUS-IeP1-02: Validation of a CT Monte Carlo Software

Purpose: To validate the in-house developed CT Monte Carlo calculation tool GMctdospp against reference simulation sets provided by the AAPM in the new report 195. Methods: Deposited energy was calculated in four segments (test 1) and two 10 cm long cylinders (test 2) inside a CTDI phantom (following case #4 of the AAPM report 195). The x-ray point source of a given 120 kVp spectrum was collimated to a fan beam with two thicknesses (10 mm, 80 mm) for a static and a rotational setup. In addition, a given chest geometry was used to calculate deposited energy in several organs for a 0° static and a rotational beam (following case #5 of the AAPM report 195). The results of GMctdospp were compared against the particular mean value of the four quoted Monte Carlo codes (EGSnrc, Geant 4, MCNP and Penelope). Results: Calculated values showed no outliers in any of the cases. Differences between GMctdospp and the particular mean Results: Calculated values showed no outliers in any of the cases. Differences between GMctdospp and the particular mean value were always at similar magnitude compared to the quoted codes. For case #4 (CTDI phantom) the relative differences were within 1.5 %, on average 0.4 % and for case #5 (chest phantom) within 2.5 % and on average 0.85 %. Conclusion: The results confirmed an overall uncertainty of the Monte-Carlo calculation chain in GMctdospp being <2.5 %, for most cases even better. This can be considered small compared to other sources of uncertainties, e.g. virtual source and patient models. The photon transport implemented in GMctdospp inside a voxel-based patient geometry was successfully verified.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Zero power experiment for molten salt reactor - code verification and validation request

Molten Salt Reactors (MSRs) are one of the six perspective Generation IV nuclear technologies that should fulfil sustainability, economics, safety, and proliferation resistance goals. In recent years these concepts have attracted increased interest in research as well as in industry. In the context of developing new, innovative technology, a zero-power experiment would be an ideal option for improving the understanding of MSR systems under low-risk and low-cost conditions. The given research was focused on cross-verification of the nuclear codes for MSR modelling and simulations as required for the development of the first design of a potential facility and a draft of an experimental programme. The analysis included the evaluation of lattice and Monte Carlo codes. The study showed that all considered nuclear tools were in good agreement with each other. Although this does not mean the results will match the real experimental data, which is essential for the regulatory approval of a novel technology. Currently, experimental data is almost absent for MSR technology. Hence, a zero power experiment is needed to assure we can rely on modelling and simulation studies for further development of MSR technology and deliver real-world experiments to support the licensing of future MSRs. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Preparatory Verification of a New Monte Carlo Code cosRMC based on VERA Core Physics Benchmark

To promote nuclear power plant system design and simulation software self-reliance development, DOE of China approved a R and D key project to develop an integrated engine for pressurized water reactor core and system design and analysis, referred as COSINE hereafter. The scope of this code package includes reactor physics, thermal hydraulics, safety analysis, severe accidents, probability safety assessment and etc. Many universities, research institutes and nuclear related corporations in China are involved in the code development, among which the State Nuclear Power Software Development Center (SNPSDC) plays the leading role. With the requirement of accurate three-dimensional modeling of the advanced, special or new complex core in reactor neutronics and shielding analysis, Monte Carlo method is becoming a more powerful tool for reactor analysis. Thus, a new Monte Carlo transport code named cosRMC (abbreviation for COSINE Reactor Monte Carlo) has been developed jointly by SNPSDC and Department of Engineering Physics, Tsinghua University, the main developer of RMC code. The cosRMC now has many functions as criticality calculation, fixed-source calculation, burnup calculation, and etc. Some techniques for geometry treatment, new burnup algorithm, source convergence acceleration, massive tally and parallel calculation have been implemented in cosRMC to improve the efficiency. In order to ensure its reliability, several types of V and V work have been and are being carried out for cosRMC. In this paper, some preparatory verification results based on VERA Core Physics Benchmark are presented. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2010

Collinear Cluster Tripartition as a Neutron Source--Evaluation of the Setup Parameters

Forthcoming experiments aimed at studying the mechanism of collinear cluster tripartition are planning to be performed with the new facility. Charged products will be registered with the double arm time-of-flight spectrometer composed of mosaics of PIN -diodes and MCP (micro channel plates) based timing detectors. Several tens of {sup 3}He-filled counters will be gathered round the {sup 252}Cf source. In order to choose an optimal configuration of the neutron detector and other parameters of the experiment special modeling has performed using both 'neutron barrel' and known MCNP code. The first test run of the new facility is in progress also its 'neutron skin' in under construction.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Recommended Parameter Values for GENII Modeling of Radionuclides in Routine Air and Water Releases

The GENII v2 code is used to estimate dose to individuals or populations from the release of radioactive materials into air or water. Numerous parameter values are required for input into this code. User-defined parameters cover the spectrum from chemical data, meteorological data, agricultural data, and behavioral data. This document is a summary of parameter values that reflect conditions in the United States. Reasonable regional and age-dependent data is summarized. Data availability and quality varies. The set of parameters described address scenarios for chronic air emissions or chronic releases to public waterways. Considerations for the special tritium and carbon-14 models are briefly addressed. GENIIv2.10.0 is the current software version that this document supports.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

AETHER: A simulation platform for inductively coupled plasma

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

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

SPECTRAL-TEMPORAL SIMULATIONS OF INTERNAL DISSIPATION MODELS OF GAMMA-RAY BURSTS

We present calculations of the time evolution of the prompt spectra of gamma-ray burst models involving generic internal dissipation regions, including internal shocks, either by itself or in the presence of an external photon source such as a photosphere. The method uses a newly developed time-dependent code involving synchrotron emission and absorption, inverse Compton scattering, and pair formation. The models reproduce the typically observed Band spectra and their generic time evolution, including the appearance of an extra keV-GeV component, whose delay in simple SSC models, however, is only partially able to explain the several seconds observed GeV delays. On the other hand, models involving both a photosphere and an internal dissipation region at a larger radius produce both an extra GeV component and time delays that are in the range of the observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

A coupled TH/Neutronics/CRUD framework in prediction of CIPS phenomenon

A coupled TH/Neutronics/CRUD framework, which is able to simulate the CRUD deposits impact on CIPS phenomenon, was described in this paper. The coupling among three essential physics, thermal-hydraulics, CRUD and neutronics described in the framework was implemented by using CFD software STAR-CCM+, developing CRUD module, and using the neutronics code DeCART. The coupling among these codes was implemented by exchanging data between them using intermediate exchange files. A typical 3 by 3 PWR fuel pin problem was solved under this framework and the results were presented. Time-dependent solutions were provided for a 12-month simulation, including CRUD deposits inventory and their distributions on fuel rods, boron hideout amount inside CRUD deposits, as well as power shape changing over time. The results clearly showed the power shape suppression in regions where CRUD deposits exist, which is a clear indication of CIPS phenomenon. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2012

TENDL-2011: TALYS-based Evaluated Nuclear Data Library

The 4. release of the TENDL library, TENDL-2011 (TALYS-based Evaluated Nuclear Data Library) is described. This library consists of a complete set of nuclear reaction data for incident neutrons, photons, protons, deuterons, tritons, helions and alpha particles, from 10-5 eV up to 200 MeV, for all isotopes from {sup 6}Li to {sup 281}Ds that are either stable of have a half-life longer than 1 second. All data are completely and consistently evaluated using a software system consisting of the TALYS-1.2 nuclear reaction code, and other programs to handle resonance data, experimental data, data from existing evaluations, and to provide the final ENDF-6 formatting. The result is a nuclear data library with mutually consistent reaction information for all isotopes and a quality that increases with yearly updates. To produce this library, TALYS input parameters are adjusted for many nuclides so that calculated cross sections agree with experimental data, while for important nuclides experimental data are directly included. All information is available on www.talys.eu and www.talys.eu/TENDL-2011. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

A cubic map chaos criterion theorem with applications in generalized synchronization based pseudorandom number generator and image encryption

This paper sets up a chaos criterion theorem on a kind of cubic polynomial discrete maps. Using this theorem, Zhou-Song's chaos criterion theorem on quadratic polynomial discrete maps and generalized synchronization (GS) theorem construct an eight-dimensional chaotic GS system. Numerical simulations have been carried out to verify the effectiveness of theoretical results. The chaotic GS system is used to design a chaos-based pseudorandom number generator (CPRNG). Using FIPS 140-2 test suit/Generalized FIPS 140-2, test suit tests the randomness of two 1000 key streams consisting of 20 000 bits generated by the CPRNG, respectively. The results show that there are 99.9%/98.5% key streams to have passed the FIPS 140-2 test suit/Generalized FIPS 140-2 test. Numerical simulations show that the different keystreams have an average 50.001% same codes. The key space of the CPRNG is larger than 2{sup 1345}. As an application of the CPRNG, this study gives an image encryption example. Experimental results show that the linear coefficients between the plaintext and the ciphertext and the decrypted ciphertexts via the 100 key streams with perturbed keys are less than 0.00428. The result suggests that the decrypted texts via the keystreams generated via perturbed keys of the CPRNG are almost completely independent on the original image text, and brute attacks are needed to break the cryptographic system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

CRISTAL V2.0: A New-generation criticality package - 14597

A new release of the CRISTAL French criticality calculation package, named CRISTAL V2.0, has been developed and intensively validated by IRSN and CEA, in collaboration with AREVA. This package was designed to cover the needs of criticality practitioners in the fields of nuclear fuel cycle facilities and transportation of fissile materials. Based on an optimized modular architecture in an updated software development environment, the design of CRISTAL package V2.0 integrates new generation of cross section libraries, new calculation schemes consistent with new applications, and up-to-date calculation codes capabilities. Four calculation routes are currently available allowing multi-group and continuous energy calculations. The validation database is composed of more than 3000 critical experiments, in order to cover a wide range of configurations. The CRISTAL V2.0 package also comprises customer services covering a range of areas of activity like documentation, hotline, maintenance and training courses. A wide promotion and an increased recognition referred both nationally and internationally are foreseen, including the provision of the CRISTAL V2.0 package to the OECD / NEA Data Bank. (authors)

42 ENGINEERING↗
DOE OSTI2011

A PENELOPE-based system for the automated Monte Carlo simulation of clinacs and voxelized geometries - application to far-from-axis fields

Purpose: Two new codes, PENEASY and PENEASYLINAC, which automate the Monte Carlo simulation of Varian Clinacs of the 600, 1800, 2100, and 2300 series, together with their electron applicators and multileaf collimators, are introduced. The challenging case of a relatively small and far-from-axis field has been studied with these tools. Methods: PENEASY is a modular, general-purpose main program for the PENELOPE Monte Carlo system that includes various source models, tallies and variance-reduction techniques (VRT). The code includes a new geometry model that allows the superposition of voxels and objects limited by quadric surfaces. A variant of the VRT known as particle splitting, called fan splitting, is also introduced. PENEASYLINAC, in turn, automatically generates detailed geometry and configuration files to simulate linacs with PENEASY. These tools are applied to the generation of phase-space files, and of the corresponding absorbed dose distributions in water, for two 6 MV photon beams from a Varian Clinac 2100 C/D: a 40 x 40 cm{sup 2} centered field; and a 3 x 5 cm{sup 2} field centered at (4.5, -11.5) cm from the beam central axis. This latter configuration implies the largest possible over-traveling values of two of the jaws. Simulation results for the depth dose and lateral profiles at various depths are compared, by using the gamma index, with experimental values obtained with a PTW 31002 ionization chamber. The contribution of several VRTs to the computing speed of the more demanding off-axis case is analyzed. Results: For the 40 x 40 cm{sup 2} field, the percentages {gamma}{sub 1} and {gamma}{sub 1.2} of voxels with gamma indices (using 0.2 cm and 2% criteria) larger than unity and larger than 1.2 are 0.2% and 0%, respectively. For the 3 x 5 cm{sup 2} field, {gamma}{sub 1} = 0%. These figures indicate an excellent agreement between simulation and experiment. The dose distribution for the off-axis case with voxels of 2.5 x 2.5 x 2.5 mm{sup 3} and an average standard statistical uncertainty of 2% (1{sigma}) is computed in 3.1 h on a single core of a 2.8 GHz Intel Core 2 Duo processor. This result is obtained with the optimal combination of the tested VRTs. In particular, fan splitting for the off-axis case accelerates execution by a factor of 240 with respect to standard particle splitting. Conclusions: PENEASY and PENEASYLINAC can simulate the considered Varian Clinacs both in an accurate and efficient manner. Fan splitting is crucial to achieve simulation results for the off-axis field in an affordable amount of CPU time. Work to include Elekta linacs and to develop a graphical interface that will facilitate user input is underway.

62 RADIOLOGY AND NUCLEAR MEDICINE↗