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DOE OSTI2020

Nuclear Reaction Data Evaluations for Nuclear Applications Physics and modeling [Slides]

This presentation provides an evaluation workflow scheme for the project. It also discusses nuclear data libraries, including an overview of worldwide nuclear data libraries and current funding agencies. The presentation also discusses the theoretical framework commonly used in the evaluated work, including the R-matrix theory (≈ up to a few keVs for heavy nuclei) as well as pre-equilibrium (PE) and Hauser-Feshbach (HF) theory (⪆1 MeV for medium/heavy nuclei). Inclusion of experimental effects are also discussed. Examples of evaluated work, including theory, experiments, and applications are discussed, specifically n+ 28,29,30 Si evaluation (direct capture component), n+ 53 Cr evaluation (strong multiple scattering effects), n+ 239 Pu(n,γf) reaction (fluctuations in neutron multiplicities), and α+ 17,18 O evaluations (emerging neutron spectra).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2003

Non-Equilibrium Thermodynamic Chemistry and the Composition of the Atmosphere of Mars

A high priority objective of the Mars Exploration Program is to Determine if life exists today (MEPAG Goal I, Objective A). The measurement of gases of biogenic origin may be an approach to detect the presence of microbial life on the surface or subsurface of Mars. Chemical thermodynamic calculations indicate that on both Earth and Mars, certain gases should exist in extremely low concentrations, if at all. Microbial metabolic activity is an important non-equilibrium chemistry process on Earth, and if microbial life exists on Mars, may be an important nonequilibrium chemistry process on Mars. The non-equilibrium chemistry of the atmosphere of Mars is discussed in this paper.

J S Levine↗

NASA NTRS1979

Calculation of radiative properties of nonequilibrium hydrogen plasma

A computer program called NEQRAP is described that calculates the radiative properties of nonequilibrium ionized hydrogen. From the given electron temperature, electron density, and atom density values (which do not necessarily satisfy the equilibrium relationship) and intensities of incident radiation, the non-Boltzmann populations of electronic states are computed by solving the equation of quasi-steady-state population distribution. Emission and absorption coefficients are determined as functions of wavelength by invoking the principle of detailed balance between the upper and lower states of each radiative transition. Radiative transport through the medium is computed assuming a one-dimensional uniform slab. The rate of ionic reaction is also computed. When used on a sample case, the program shows that there is a large difference between the calculated intensities of radiation emitted by a bulk of equilibrium and nonequilibrium hydrogen. The accuracy of the program is estimated to be better than 10%.

Park, C.↗

NASA NTRS1990

RAMSCRAM: A flexible ramjet/scramjet engine simulation program

With the resurgence of interest in high supersonic and hypersonic flight there is a need to simulate airbreathing engines which may be used in this flight regime. To meet this requirement the RAMSCRAM code was developed. The code calculates 1-D flow properties at each component interface and the overall performance of the engine. It uses equilibrium thermodynamics which accounts for dissociation and allows for any fuel or combination of fuels. The program can simulate ramjet, scramjet, rocket, and ducted rocket engines.

Burkardt, Leo A.↗

DOE OSTI2024

FLARE: field line analysis and reconstruction for 3D boundary plasma modeling

The FLARE code is a magnetic mesh generator that is integrated within a suite of tools for the analysis of the magnetic geometry in toroidal fusion devices. A magnetic mesh is constructed from field line segments and permits fast reconstruction of field lines in 3D boundary plasma codes such as EMC3-EIRENE. Both intrinsically non-axisymmetric configurations (stellarators) and those with symmetry breaking perturbations of an axisymmetric equilibrium (tokamaks) are supported. The code itself is written in Modern Fortran with MPI support for parallel computing, and it incorporates object-oriented programming for the definition of the magnetic field and the material surface geometry. Extended derived types for a number of different magnetohydrodynamic equilibrium and plasma response models are implemented. The core element of FLARE is a field line tracer with adaptive step-size control, and this is integrated into tools for the construction of Poincaré maps and invariant manifolds of X-points. A collection of high-level procedures that generate output files for visualization is build on top of that. The analysis modules are build with Python frontends that facilitate customization of tasks and/or scripting of parameter scans.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1998

Development of Numerical Extended Hydrodynamics for Transition-Regime Non-Equilibrium Flows Encountered in Semiconductor Manufacturing Processes

Six months of funding was received for the proposed three year research program (funding for the period from March 1, 1997 to August 31, 1997). Although the official starting date for the project was March 1, 1997, no funding for the project was received until July 1997. In the funded research period, considerable progress was made on Phase I of the proposed research program. The initial research efforts concentrated on applying the 10-, 20-, and 35-moment Gaussian-based closures to a series of standard two-dimensional non-reacting single species test flow problems, such as the flat plate, couette, channel, and rearward facing step flows, and to some other two-dimensional flows having geometries similar to those encountered in chemical-vapor deposition (CVD) reactors. Eigensystem analyses for these systems for the case of two spatial dimensions was carried out and efficient formulations of approximate Riemann solvers have been formulated using these eigenstructures. Formulations to include rotational non-equilibrium effects into the moment closure models for the treatment of polyatomic gases were explored, as the original formulations of the closure models were developed strictly for gases composed of monatomic molecules. The development of a software library and computer code for solving relaxing hyperbolic systems in two spatial dimensions of the type arising from the closure models was also initiated. The software makes use of high-resolution upwind finite-volumes schemes, multi-stage point implicit time stepping, and automatic adaptive mesh refinement (AMR) to solve the governing conservation equations for the moment closures. The initial phase of the code development was completed and a numerical investigation of the solutions of the 10-moment closure model for the simple two-dimensional test cases mentioned above was initiated. Predictions of the 10-moment model were compared to available theoretical solutions and the results of direct-simulation Monte Carlo (DSMC) calculations. The first results of this study were presented at a meeting last year.

Groth, Clinton P. T.↗

DOE OSTI2018

Thermodynamic Investigation of the Effect of Target Compositions and Conditions of Their Magnetron Sputtering on Phase Compositions of the Resulting Films

A thermodynamic investigation of plasmochemical processes taking place in a magnetron during sputtering of the targets consisting of indium and dysprosium ions is performed, which allowed identifying the feasibility of forming under the given conditions certain amounts of the chemical compounds In{sub 2}O{sub 3}, Dy{sub 2}O{sub 3}, DyInO{sub 3}. In the thermodynamic analysis of the equilibrium compositions during magnetron sputtering of the films, a universal TERRA software program is used.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Effect of neutron beamline irradiation on hydrogen equilibrium vapor pressure over hydrided Zircaloy-4

Here, the effect of neutron irradiation on the hydrogen equilibrium vapor pressure over hydrided samples of nickel-plated Zircaloy-4 was evaluated at the Washington State University Research Reactor’s epithermal beamline facility. To enable this study, a measurement capability was designed and assembled to obtain low pressure (<0.1 Pa) measurements over the temperature range of interest (i.e., ~300° - 400°C). Measurement results were in good agreement with tends extrapolated from previous data obtained at higher temperatures as well as recent thermodynamic data. No irradiation enhancement of vapor pressure was observed under the incident flux of epithermal neutrons over this temperature range.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration

In order to accelerate molecular dynamics simulations using polarizable force fields, we combine a new extended Lagrangian approach that eliminates the self-consistent field step (iEL/0-SCF) with a stochastic integration scheme that allows for a long time step using a multiple time scale algorithm (SIN(R)). We consider different algorithms for the combined scheme that places different components of the nonbonded forces into different time scales, as well as splitting individual nonbonded forces across time scales, to demonstrate that the combined method works well for bulk water as well as for a concentrated salt solution, aqueous peptide, and solvated protein. Depending on system and desired accuracy, the iEL/0-SCF and SIN(R) combination yields lower bound computational speed-ups of ~6–8 relative to a molecular dynamics Verlet integration using a standard SCF solver implemented in the reference program TINKER 8.1. Finally, the combined approach embodies a significant advance for equilibrium simulations in the canonical ensemble of many-body potential energy surfaces for condensed phase systems with speed-ups that exceed what is possible by either method alone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Polynomial approximations of thermodynamic properties of arbitrary gas mixtures over wide pressure and density ranges

Computer programs for flow fields around planetary entry vehicles require real-gas equilibrium thermodynamic properties in a simple form which can be evaluated quickly. To fill this need, polynomial approximations were found for thermodynamic properties of air and model planetary atmospheres. A coefficient-averaging technique was used for curve fitting in lieu of the usual least-squares method. The polynomials consist of terms up to the ninth degree in each of two variables (essentially pressure and density) including all cross terms. Four of these polynomials can be joined to cover, for example, a range of about 1000 to 11000 K and 0.00001 to 1 atmosphere (1 atm = 1.0133 x 100,000 N/m sq) for a given thermodynamic property. Relative errors of less than 1 percent are found over most of the applicable range.

Allison, D. O.↗

NASA NTRS1987

Atmospheric reentry of the in-core thermionic SP-100 reactor system

Presumed end-of-life atmospheric reentry of the GA SP-100 system was studied to assess dispersal feasibility and associated hazards. Reentry was studied by sequential use of an orbital trajectory and a heat analysis computer program. Two heating models were used. The first model assumed a thermal equilibrium condition between the stagnation point aerodynamic heating and the radiative cooling of the skin material surface. The second model allowed for infinite conductivity of the skin material. Four reentering configurations were studied representing stages of increased SP-100 breakup: (1) radiator, shield and reactor, (2) shield and reactor, (3) reactor with control drums, and (4) reactor without control drums. Each reentering configuration was started from a circular orbit at 116 km having an inertial velocity near Mach 25. The assumed failing criterion was the attainment of melting temperature of a critical system component. The reentry analysis revealed breakup of the vessel in the neighborhood of 61 km altitude and scattering of the fuel elements. Subsequent breakup of the fuel elements was not predicted. Oxidation of the niobium skin material was calculated to cause an increase in surface temperature of less than ten percent. The concept of thermite analogs for enhancing reactor reentry dispersal was assessed and found to be feasible in principle. A conservative worst-case hazards analysis was performed for radioactive and nonradioactive toxic SP-100 materials assumed to be dispersed during end-of-life reentry. The hazards associated with this phase of the SP-100 mission were calculated to be insignificant.

Stamatelatos, M. G.↗

NASA NTRS1993

The addition of algebraic turbulence modeling to program LAURA

The Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) is modified to allow the calculation of turbulent flows. This is accomplished using the Cebeci-Smith and Baldwin-Lomax eddy-viscosity models in conjunction with the thin-layer Navier-Stokes options of the program. Turbulent calculations can be performed for both perfect-gas and equilibrium flows. However, a requirement of the models is that the flow be attached. It is seen that for slender bodies, adequate resolution of the boundary-layer gradients may require more cells in the normal direction than a laminar solution, even when grid stretching is employed. Results for axisymmetric and three-dimensional flows are presented. Comparison with experimental data and other numerical results reveal generally good agreement, except in the regions of detached flow.

Cheatwood, F. Mcneil↗

NASA NTRS1988

Bubble and drop trajectories in rotating flows

The migration of bubbles or drops in a rotating liquid-filled sphere was observed under a variety of experimental conditions, and the trajectory, final equilibrium position, and shape were compared with results of analysis. It was found that small migrating bubbles or drops were spherical and, under the quasi-steady conditions employed, behaved in a predictable manner. Large migrating bubbles were nonspherical yet still behaved predictably except when close to the sphere wall. At low rotation rates, the final equilibrium position was offset from the rotation axis and stationary in the rotating liquid relative to a laboratory (inertial) reference frame. One of the bubble migration experiments was accomplished in the near-free-fall environment provided by the NASA KC-135 flight program. At higher rotation rates and under zero gravity conditions where the rotation axis is the final equilibrium position, the shape was reasonably predictable.

Ruggles, J. S.↗

DOE OSTI2025

Equilibrium expectations for non-Gaussian fluctuations near a QCD critical point

With the highly anticipated results from the Beam Energy Scan II program at RHIC being recently revealed, an understanding of particle-number fluctuations and their significance as a potential signature of a possible QCD critical point is crucial. Early works that embarked on this endeavor sought to estimate the fluctuations due to the presence of a critical point assuming they stay in equilibrium. From these results came the proposal to focus efforts on higher, non-Gaussian, moments of the event-by-event distributions, in particular of the number of protons. These non-Gaussian moments are especially sensitive to critical fluctuations, as their magnitudes are proportional to high powers of the critical correlation length. As the equation of state provides key input for hydrodynamical simulations of heavy-ion collisions, we estimate equilibrium fluctuations from the BEST equation of state (EoS) that includes critical features from the 3D Ising Model. In particular, the proton factorial cumulants and their dependence on non-universal mapping parameters is investigated within the BEST EoS. Furthermore, the correlation length, as a central quantity for the assessment of fluctuations in the vicinity of a critical point, is also calculated in a consistent manner with the scaling equation of state. An understanding of the equilibrium estimates of proton factorial cumulants will be useful for further comparison to estimates of out-of-equilibrium fluctuations in order to determine the magnitude of the observable fluctuations to be expected in heavyion collision experiments, in which the time spent near a critical point is short.

Karthein, Jamie M. [Massachusetts Institute of Tec↗

DOE OSTI2019

Time-dependent current-density-functional theory of charge, energy and spin transport and dynamics in nanoscale systems (Final Report)

The focus of this research program is on developing density functional methods for the calculation of non-equilibrium phenomena of the transport type (finite wavelength, low frequency) and of the dynamical type (long wavelength, high frequency). One such method is the time-dependent current density functional theory, in which the evolution of the physical system is mimicked in a fictitious non-interacting system subjected to an effective one-particle potential, which we approximate as a function of the equilibrium density and non-equilibrium current density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Initial Demonstration of New Griffin Technologies for Simulating the Running-In Phase of Pebble Bed Reactors

Griffin is a reactor multiphysics modeling application based on MOOSE (Multiphysics Object-Oriented Simulation Environment) and specifically targeting transient modeling of advanced reactors. Griffin has been used recently to model pebble-bed reactors for the Nuclear Regulatory Commission (NRC) Office of Nuclear Regulatory Research and the Advanced Reactor Technology program. This modeling work has focused thus far on the direct calculation of equilibrium cores. This report documents an initial demonstration of a new running-in simulation capability. The new running-in capability is verified using the existing direct equilibrium core calculation capability. A simplified pebble-bed reactor model is then used to demonstrate the running-in simulation capability. This demonstration shows that Griffin is able to simulate years of operation during the running-in phase efficiently with each depletion step taking only several seconds. Two new technologies are also presented in this report which have been developed in Griffin that will be essential for improved accuracy both of the direct equilibrium core computation and the new running-in simulation capability. The first technology is an online cross section generation capability specifically targeted for pebble-bed reactors. This will improve the accuracy of the depletion calculation as the cross sections are generated at the exact core status. This also avoids the difficult step of pre-generating a separate standalone multigroup cross section set. Secondly, a newly implemented discretization for discontinuous finite element method (DFEM) SN transport in cylindrical (RZ) coordinates, which can be solved efficiently using the existing SN sweep solver, is discussed and some results are shown demonstrating the usefulness of the additional accuracy transport provides over a diffusion approximation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1971

Analysis of solar ultraviolet lines

The formation of the strongest ultra-violet emission lines of Mg II, O I, C II, and C III in the solar atmosphere is studied in detail. The equations of statistical equilibrium and radiative transfer for each ion are solved using a general computer program that is capable of solving non-LTE line-formation problems for arbitrary atmospheric and atomic models. Interpreting the results in terms of the structure of the solar atmosphere, it is concluded that the HSRA atmosphere has a temperature too low by about 500 K near h = 1100 km and that a temperature plateau with T sub e approximately = 18,000 K and width close to 60 km exists in the upper chromosphere. The structure of the solar atmosphere in the range 20,000 to 100,000 K and the effects of microturbulence on the formation of lines are also investigated. Approximate analytic line-formation problems are solved, and more exact solutions are derived later. An attempt is made to make the best possible fit to the Ca II K line center-to-limb profiles with a one-component atmosphere, with an assumed source function and microturbulent velocity.

Chipman, E.↗

NASA NTRS1978

Temperature distributions of a cesium-seeded hydrogen-oxygen supersonic free jet

The hydrogen-oxygen plasma was generated at combustion chamber pressures ranging from 0.5 to 2.0 megapascals and for various seed ratios (1 to 10 percent). The plasma was observed as the atmospheric exhaust from a Mach 2 rocket test facility. Transverse profiles of the absolute integrated intensity were measured with the optically thin CsI lines (0.5664 and 0.5636 microns) at a range of axial positions downstream of the 5-cm-diameter combustor nozzle exit. Radial profiles of the emission coefficient were obtained from the measured transverse profiles of intensity by Abel inversion. Temperatures were then determined from the emission coefficients for conditions of local thermodynamic equilibrium using particle densities generated by a two-dimensional free jet computer program. Temperature results show the inherent effects of compression and expansion pressure waves characteristic of a free jet exiting from a supersonic nozzle.

Wang, S. Y.↗