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DOE OSTI2017

A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging

Monte Carlo simulations based on weighted simulation particles can solve a variety of population balance problems and allow thus to formulate a solution-framework for many chemical engineering processes. This study presents a novel concept for the calculation of coagulation rates of weighted Monte Carlo particles by introducing a family of transformations to non-weighted Monte Carlo particles. The tuning of the accuracy (named ‘stochastic resolution’ in this paper) of those transformations allows the construction of a constant-number coagulation scheme. Furthermore, a parallel algorithm for the inclusion of newly formed Monte Carlo particles due to nucleation is presented in the scope of a constant-number scheme: the low-weight merging. This technique is found to create significantly less statistical simulation noise than the conventional technique (named ‘random removal’ in this paper). Both concepts are combined into a single GPU-based simulation method which is validated by comparison with the discrete-sectional simulation technique. Two test models describing a constant-rate nucleation coupled to a simultaneous coagulation in 1) the free-molecular regime or 2) the continuum regime are simulated for this purpose.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

An introduction to Spent Nuclear Fuel decay heat for Light Water Reactors: a review from the NEA WPNCS

This paper summarized the efforts performed to understand decay heat estimation from existing spent nuclear fuel (SNF), under the auspices of the Working Party on Nuclear Criticality Safety (WPNCS) of the OECD Nuclear Energy Agency. Needs for precise estimations are related to safety, cost, and optimization of SNF handling, storage, and repository. The physical origins of decay heat (a more correct denomination would be decay power) are then introduced, to identify its main contributors (fission products and actinides) and time-dependent evolution. Due to limited absolute prediction capabilities, experimental information is crucial; measurement facilities and methods are then presented, highlighting both their relevance and our need for maintaining the unique current full-scale facility and developing new ones. The third part of this report is dedicated to the computational aspect of the decay heat estimation: calculation methods, codes, and validation. Different approaches and implementations currently exist for these three aspects, directly impacting our capabilities to predict decay heat and to inform decision-makers. Finally, recommendations from the expert community are proposed, potentially guiding future experimental and computational developments. One of the most important outcomes of this work is the consensus among participants on the need to reduce biases and uncertainties for the estimated SNF decay heat. If it is agreed that uncertainties (being one standard deviation) are on average small (less than a few percent), they still substantially impact various applications when one needs to consider up to three standard deviations, thus covering more than 95% of cases. The second main finding is the need of new decay heat measurements and validation for cases corresponding to more modern fuel characteristics: higher initial enrichment, higher average burnup, as well as shorter and longer cooling time. Similar needs exist for fuel types without public experimental data, such as MOX, VVER, or CANDU fuels. A third outcome is related to SNF assemblies for which no direct validation can be performed, representing the vast majority of cases (due to the large number of SNF assemblies currently stored, or too short or too long cooling periods of interest). A few solutions are possible, depending on the application. For the final repository, systematic measurements of quantities related to decay heat can be performed, such as neutron or gamma emission. This would provide indications of the SNF decay heat at the time of encapsulation. For other applications (short- or long-term cooling), the community would benefit from applying consistent and accepted recommendations on calculation methods, for both decay heat and uncertainties. This would improve the understanding of the results and make comparisons easier.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Cosmic shear in harmonic space from the Dark Energy Survey Year 1 Data: compatibility with configuration space results

ABSTRACT We perform a cosmic shear analysis in harmonic space using the first year of data collected by the Dark Energy Survey (DES-Y1). We measure the cosmic weak lensing shear power spectra using the metacalibration catalogue and perform a likelihood analysis within the framework of CosmoSIS. We set scale cuts based on baryonic effects contamination and model redshift and shear calibration uncertainties as well as intrinsic alignments. We adopt as fiducial covariance matrix an analytical computation accounting for the mask geometry in the Gaussian term, including non-Gaussian contributions. A suite of 1200 lognormal simulations is used to validate the harmonic space pipeline and the covariance matrix. We perform a series of stress tests to gauge the robustness of the harmonic space analysis. Finally, we use the DES-Y1 pipeline in configuration space to perform a similar likelihood analysis and compare both results, demonstrating their compatibility in estimating the cosmological parameters S8, σ8, and Ωm. We use the DES-Y1 metacalibration shape catalogue, with photometric redshifts estimates in the range of 0.2−1.3, divided in four tomographic bins finding σ8(Ωm/0.3)0.5 = 0.766 ± 0.033 at 68 per cent CL. The methods implemented and validated in this paper will allow us to perform a consistent harmonic space analysis in the upcoming DES data.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1986

An Euler aerodynamic method for leading-edge vortex flow simulation

The current capabilities and the future plans for a three dimensional Euler Aerodynamic Method are described. The basic solution algorithm is based on the finite volume, Runge-Kutta pseudo-time-stepping scheme of FLO-57. Several modifications to improve accuracy and computational efficiency were incorporated and others are being investigated. The computer code is used to analyze a cropped delta wing at 0.6 Mach number and an arrow wing at 0.85 Mach number. Computed aerodynamic parameters are compared with experimental data. In all cases, the configuration is impulsively started and no Kutta condition is applied at sharp edges. The results indicate that with additional development and validation, the present method will be a useful tool for engineering analysis of high speed aircraft.

Raj, P.↗

NASA NTRS2000

Alignment Measurements of the Microwave Anisotropy Probe (MAP) Instrument in a Thermal/Vacuum Chamber Using Photogrammetry

The Microwave Anisotropy Probe (MAP) Observatory, scheduled for a late 2000 launch, is designed to measure temperature fluctuations (anisotropy) and produce a high sensitivity and high spatial resolution (< 0.3 deg at 90 GHz.) map of the cosmic microwave background (CMB) radiation over the entire sky between 22 and 90 GHz. MAP utilizes back-to-back Gregorian telescopes to focus the microwave signals into 10 differential microwave receivers, via 20 feed horns. Proper alignment of the telescope reflectors and the feed horns at the operating temperature of 90 K is a critical element to ensure mission success. We describe the hardware and methods used to validate the displacement/deformation predictions of the reflectors and the microwave feed horns during thermal/vacuum testing of the reflectors and the microwave instrument. The smallest deformations to be resolved by the measurement system were on the order of +/- 0.030 inches (0.762 mm). Performance of these alignment measurements inside a thermal/vacuum chamber with conventional alignment equipment posed several limitations. A photogrammetry (PG) system was chosen to perform the measurements since it is a non-contact measurement system, the measurements can be made relatively quickly and accurately, and the photogrammetric camera can be operated remotely. The hardware and methods developed to perform the MAP alignment measurements using PG proved to be highly successful. The PG measurements met the desired requirements, enabling the desired deformations to be measured and even resolved to an order of magnitude smaller than the imposed requirements. Viable data were provided to the MAP Project for a full analysis of the on-orbit performance of the Instrument's microwave system.

Hill, Michael D.↗

DOE OSTI2018

Preliminary Work Toward a Transuranic Activity Estimation Method for Rapid Discrimination of Anthropogenic from Transuranic Activity in Alpha Air Samples

Radon ( 222 Rn) and thoron ( 220 Rn) progeny (primarily bismuth and polonium) are known interferents when rapid evaluation of transuranic content on air filters is of interest. These complexities stem from the overlapping energies of the progeny alpha particles onto the transuranic region of interest (3–5.5 MeV) where naturally-occurring alpha emitters can overwhelm the spectra. Due to the immediacy of the alpha counting methods employed, coupled with the half-life of thoron progeny dominated by 212 Pb (t 1/2 =10.6 h), a conservative transuranic activity estimate with rigorous uncertainty is being sought. A successful transuranic activity estimation method will incorporate any thoron progeny present on the filter providing 95% confidence decision levels in which a filter may be evaluated for emergency response applications. Twenty-three pairs of samples of various duration having no transuranic content were taken over a 2-mo period. The resulting filters were counted in a time series before non-linear least squares decay curve fitting was applied to the decay profile. For the samples considered, a transuranic activity estima-tor decision level was determined at 0.2 Bq for the given geographic location and months analyzed. In conclusion, validation of this method for other seasonal and geographic regions could provide enhanced emergency response capability when the presence of transuranic activity is suspected.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1993

Numerical Model for Isothermal and Non-Isothermal Crystallization of Liquids and Glasses

A new numerical model of isothermal and non-isothermal first order phase transformations, such as the crystallization of liquids and glasses, is presented. This model computes directly the volume fraction transformed, taking into account time-dependent nucleation rates and cluster-size-dependent growth velocities. The model is applied to the crystallization of lithium disilicate glass, using the appropriate kinetic and thermodynamic parameters. The model is used (1) to determine the validity of common methods for computing the volume fraction transformed as a function of time in isothermal experiments when a time-dependent nucleation rate is expected, (2) to simulate non-isothermal differential scanning calorimetry (DSC) studies of glass devitrification as a function of scan rate, and (3) to compute the effect of preannealing on the DSC peak parameters. A novel behavior of the nucleation rate with scan rate is predicted, arising because the relaxation of the cluster distribution cannot be described by a single relaxation time. Comparisons of the calculations with experimental data on this glass demonstrate the validity of the model.

Kelton, K. F.↗

NASA NTRS2011

Progress Towards a Cartesian Cut-Cell Method for Viscous Compressible Flow

The proposed paper reports advances in developing a method for high Reynolds number compressible viscous flow simulations using a Cartesian cut-cell method with embedded boundaries. This preliminary work focuses on accuracy of the discretization near solid wall boundaries. A model problem is used to investigate the accuracy of various difference stencils for second derivatives and to guide development of the discretization of the viscous terms in the Navier-Stokes equations. Near walls, quadratic reconstruction in the wall-normal direction is used to mitigate mesh irregularity and yields smooth skin friction distributions along the body. Multigrid performance is demonstrated using second-order coarse grid operators combined with second-order restriction and prolongation operators. Preliminary verification and validation for the method is demonstrated using flat-plate and airfoil examples at compressible Mach numbers. Simulations of flow on laminar and turbulent flat plates show skin friction and velocity profiles compared with those from boundary-layer theory. Airfoil simulations are performed at laminar and turbulent Reynolds numbers with results compared to both other simulations and experimental data

Berger, Marsha↗

DOE OSTI2019

w18_empower-aids - HIV Envelope at Multiple Scales [Slides]

Being the sole viral protein entity expressed on the surface of the Human Immunodeficiency Virus (HIV) envelope, the Envelope Glycoprotein (Env) remains the only plausible immunological target. Nevertheless, extreme dynamic heterogeneity, structural complexity, and system size make the study of these glycoproteins immensely challenging. We have utilized the Institutional Computing (IC) resources to overcome some of these challenges in computational modeling of the Env glycoproteins. This integrated technique can sufficiently sample a physiologically relevant conformational space accessible to carbohydrates, in a very short time. This method has been validated by quantitatively comparing to experimental cryoEM maps of the HIV Env protein. We have employed graph theory to capture the glycan shield topological network, pinpoint potential interaction pathways, and identify concerted behavior of the glycans. Analyses of various network attributes, such as relative centrality of different glycan positions, identification of communities, and critical subnetwork features, have aided in detailed examination of the glycan shield. Starting from select structures modeled by the pipeline, we are performing large-scale atomistic MD simulations to study the temporal behavior of this system, which will help elucidate biologically relevant antibody behavior. This method can be seamlessly extended to benefit research in Zika, Ebola and other high-density glycosylated systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Validation of radiative transfer computation with Monte Carlo method for ultra-relativistic background flow

We developed a three-dimensional radiative transfer code for an ultra-relativistic background flow-field by using the Monte Carlo (MC) method in the context of gamma-ray burst (GRB) emission. For obtaining reliable simulation results in the coupled computation of MC radiation transport with relativistic hydrodynamics which can reproduce GRB emission, we validated radiative transfer computation in the ultra-relativistic regime and assessed the appropriate simulation conditions. The radiative transfer code was validated through two test calculations: (1) computing in different inertial frames and (2) computing in flow-fields with discontinuous and smeared shock fronts. The simulation results of the angular distribution and spectrum were compared among three different inertial frames and in good agreement with each other. If the time duration for updating the flow-field was sufficiently small to resolve a mean free path of a photon into ten steps, the results were thoroughly converged. The spectrum computed in the flow-field with a discontinuous shock front obeyed a power-law in frequency whose index was positive in the range from 1 to 10 MeV. The number of photons in the high-energy side decreased with the smeared shock front because the photons were less scattered immediately behind the shock wave due to the small electron number density. The large optical depth near the shock front was needed for obtaining high-energy photons through bulk Compton scattering. Even one-dimensional structure of the shock wave could affect the results of radiation transport computation. Although we examined the effect of the shock structure on the emitted spectrum with a large number of cells, it is hard to employ so many computational cells per dimension in multi-dimensional simulations. Therefore, a further investigation with a smaller number of cells is required for obtaining realistic high-energy photons with multi-dimensional computations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2002

Using Temperature Sensitive Paint Technology

New facilities and test techniques afford research aerodynamicists many opportunities to investigate complex aerodynamic phenomena. For example, NASA Langley Research Center's National Transonic Facility (NTF) can hold Mach number, Reynolds number, dynamic pressure, stagnation temperature and stagnation pressure constant during testing. This is important because the wing twist associated with model construction may mask important Reynolds number effects associated with the flight vehicle. Beyond this, the NTF's ability to vary Reynolds number allows for important research into the study of boundary layer transition. The capabilities of facilities such as the NTF coupled with test techniques such as temperature sensitive paint yield data that can be applied not only to vehicle design but also to validation of computational methods. Development of Luminescent Paint Technology for acquiring pressure and temperature measurements began in the mid-1980s. While pressure sensitive luminescent paints (PSP) were being developed to acquire data for aerodynamic performance and loads, temperature sensitive luminescent paints (TSP) have been used for a much broader range of applications. For example, TSP has been used to acquire surface temperature data to determine the heating due to rotating parts in various types of mechanical systems. It has been used to determine the heating pattern(s) on circuit boards. And, it has been used in boundary layer analysis and applied to the validation of full-scale flight performance predictions. That is, data acquired on the same model can be used to develop trends from off design to full scale flight Reynolds number, e.g. to show the progression of boundary layer transition. A discussion of issues related to successfully setting-up TSP tests and using TSP systems for boundary layer studies is included in this paper, as well as results from a variety of TSP tests. TSP images included in this paper are all grey-scale so that similar to pictures from sublimating chemical tests areas of laminar flow appear "lighter," or white, and areas of turbulent flow appear "darker."

Hamner, M. P.↗

DOE OSTI2020

Update on the Benchmark Analysis of the Jupiter Experiments: Plutonium Moderated by Lead

The Jupiter experiment was a series of measurements in the summer of 2017 to analyze the effects of voids in lead moderated plutonium assemblies. This experiment was part of a larger campaign that took place at the National Criticality Experiments Research Center (NCERC) in collaboration with the Japan Atomic Energy Agency (JAEA) that also investigated assemblies with differing uranium enrichments. The purpose for this campaign was to provide data useful for a potential lead-bismuth cooled accelerator driven system. This data is needed due to the low number of benchmarks involving lead. Given the wide use of lead for shielding in addition to new reactor designs, there is a need for further benchmarking that this experiment could help fulfill. In addition, adding more benchmarks to the International Criticality Safety Benchmark Evaluation Project (ICSBEP) is helpful for further validation of simulation methods used for criticality safety. This summary is an update on the current progress of this analysis, and all results shown are preliminary.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1992

Comparison of two-dimensional and three-dimensional droplet trajectory calculations in the vicinity of finite wings

Computational predictions of ice accretion on flying aircraft most commonly rely on modeling in 2D. These 2D methods treat an aircraft geometry either as wing-like with infinite span, or as an axisymmetric body. Recently, fully 3D methods have been introduced that model an aircraft's true 3D shape. Because 3D methods are more computationally expensive than 2D methods, 2D methods continue to be widely used. However, a 3D method allows investigation of whether it is valid to continue applying 2D methods to a finite wing. The extent of disagreement between LEWICE, a 2D method, and LEWICE3D, a 3D method, in calculating local collection efficiencies at the leading edge of finite wings is investigated.

Mohler, Stanley R., Jr.↗

NASA NTRS1992

An extended Lagrangian method

A unique formulation of describing fluid motion is presented. The method, referred to as 'extended Lagrangian method', is interesting from both theoretical and numerical points of view. The formulation offers accuracy in numerical solution by avoiding numerical diffusion resulting from mixing of fluxes in the Eulerian description. Meanwhile, it also avoids the inaccuracy incurred due to geometry and variable interpolations used by the previous Lagrangian methods. Unlike the Lagrangian method previously imposed which is valid only for supersonic flows, the present method is general and capable of treating subsonic flows as well as supersonic flows. The method proposed in this paper is robust and stable. It automatically adapts to flow features without resorting to clustering, thereby maintaining rather uniform grid spacing throughout and large time step. Moreover, the method is shown to resolve multi-dimensional discontinuities with a high level of accuracy, similar to that found in one-dimensional problems.

Liou, Meng-Sing↗

NASA NTRS2004

Robust Requirements Tracing via Internet Search Technology: Improving an IV and V Technique

There are three major objectives to this phase of the work. (1) Improvement of Information Retrieval (IR) methods for Independent Verification and Validation (IV&V) requirements tracing. Information Retrieval methods are typically developed for very large (order of millions - tens of millions and more documents) document collections and therefore, most successfully used methods somewhat sacrifice precision and recall in order to achieve efficiency. At the same time typical IR systems treat all user queries as independent of each other and assume that relevance of documents to queries is subjective for each user. The IV&V requirements tracing problem has a much smaller data set to operate on, even for large software development projects; the set of queries is predetermined by the high-level specification document and individual requirements considered as query input to IR methods are not necessarily independent from each other. Namely, knowledge about the links for one requirement may be helpful in determining the links of another requirement. Finally, while the final decision on the exact form of the traceability matrix still belongs to the IV&V analyst, his/her decisions are much less arbitrary than those of an Internet search engine user. All this suggests that the information available to us in the framework of the IV&V tracing problem can be successfully leveraged to enhance standard IR techniques, which in turn would lead to increased recall and precision. We developed several new methods during Phase II; (2) IV&V requirements tracing IR toolkit. Based on the methods developed in Phase I and their improvements developed in Phase II, we built a toolkit of IR methods for IV&V requirements tracing. The toolkit has been integrated, at the data level, with SAIC's SuperTracePlus (STP) tool; (3) Toolkit testing. We tested the methods included in the IV&V requirements tracing IR toolkit on a number of projects.

Hayes, Jane↗

NASA NTRS1988

Validation of highly reliable, real-time knowledge-based systems

Knowledge-based systems have the potential to greatly increase the capabilities of future aircraft and spacecraft and to significantly reduce support manpower needed for the space station and other space missions. However, a credible validation methodology must be developed before knowledge-based systems can be used for life- or mission-critical applications. Experience with conventional software has shown that the use of good software engineering techniques and static analysis tools can greatly reduce the time needed for testing and simulation of a system. Since exhaustive testing is infeasible, reliability must be built into the software during the design and implementation phases. Unfortunately, many of the software engineering techniques and tools used for conventional software are of little use in the development of knowledge-based systems. Therefore, research at Langley is focused on developing a set of guidelines, methods, and prototype validation tools for building highly reliable, knowledge-based systems. The use of a comprehensive methodology for building highly reliable, knowledge-based systems should significantly decrease the time needed for testing and simulation. A proven record of delivering reliable systems at the beginning of the highly visible testing and simulation phases is crucial to the acceptance of knowledge-based systems in critical applications.

Johnson, Sally C.↗

NASA NTRSDate not supplied

Validation Testing and Statistical Analysis of the Rotary Tumbler Fabric Abrasion Method

The Artemis space suit glove environmental protection garment (EPG) will be the first line of protection used to shield the crewmember’s hands from the environments encountered during extravehicular activity (EVA). As the Artemis missions will include more extreme environments than those experienced on the International Space Station, development, verification, and validation of gloves requires the development of new test methods. A previous paper focused on the development of a test procedure to characterize lunar EVA glove fabrics using ASTM standardized test methods and the design and validation of a new standardized test procedure for comparing abrasion resistance between fabrics using a dust and rock filled rotary tumbler. Preliminary results of testing were presented in that paper. This paper reports on the validation testing and statistical analysis of the newly developed tumbler abrasion test method.

Robert J Jones↗

NASA NTRS2000

Alignment Measurements of the Microwave Anisotropy Probe (MAP) Instrument in a Thermal/Vacuum Chamber

The Microwave Anisotropy Probe (MAP) Observatory, scheduled for a fall 2000 launch, is designed to measure temperature fluctuations (anisotropy) and produce a high sensitivity and high spatial resolution (approximately 0.2 degree) map of the cosmic microwave background (CMB) radiation over the entire sky between 22 and 90 GHz. MAP utilizes back-to-back Gregorian telescopes to focus the microwave signals into 10 differential microwave receivers, via 20 feed horns. Proper alignment of the telescope reflectors and the feed horns at the operating temperature of 90 K is a critical element to ensure mission success. We describe the hardware and methods used to validate the displacement/deformation predictions of the reflectors and the microwave feed horns during thermal/vacuum testing of the reflectors and the microwave instrument. The smallest deformation predictions to be measured were on the order of +/- 0.030 inches (+/- 0.762 mm). Performance of these alignment measurements inside a thermal/vacuum chamber with conventional alignment equipment posed several limitations. The most troublesome limitation was the inability to send personnel into the chamber to perform the measurements during the test due to vacuum and the temperature extremes. The photogrammetry (PG) system was chosen to perform the measurements since it is a non- contact measurement system, the measurements can be made relatively quickly and accurately, and the photogrammetric camera can be operated remotely. The hardware and methods developed to perform the MAP alignment measurements using PG proved to be highly successful. The measurements met the desired requirements, for the metal structures enabling the desired distortions to be measured resolving deformations an order of magnitude smaller than the imposed requirements. Viable data were provided to the MAP Project for a full analysis of the on-orbit performance of the Instrument's microwave system.

Hill, Michael D.↗