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DOE OSTI2023

Parameterization and Explicit Modeling of Cloud Microphysics: Approaches, Challenges, and Future Directions

Cloud microphysical processes occur at the smallest end of scales among cloud-related processes and thus must be parameterized not only in large-scale global circulation models (GCMs) but also in various higher-resolution limited-area models such as cloud-resolving models (CRMs) and large-eddy simulation (LES) models. Instead of giving a comprehensive review of existing microphysical parameterizations that have been developed over the years, this study concentrates purposely on several topics that we believe are understudied but hold great potential for further advancing bulk microphysics parameterizations: multi-moment bulk microphysics parameterizations and the role of the spectral shape of hydrometeor size distributions; discrete vs “continuous” representation of hydrometeor types; turbulence-microphysics interactions including turbulent entrainment-mixing processes and stochastic condensation; theoretical foundations for the mathematical expressions used to describe hydrometeor size distributions and hydrometeor morphology; and approaches for developing bulk microphysics parameterizations. Also presented are the spectral bin scheme and particle-based scheme (especially, super-droplet method) for representing explicit microphysics. Their advantages and disadvantages are elucidated for constructing cloud models with detailed microphysics that are essential to developing processes understanding and bulk microphysics parameterizations. Particle-resolved direct numerical simulation (DNS) models are described as an emerging technique to investigate turbulence-microphysics interactions at the most fundamental level by tracking individual particles and resolving the smallest turbulent eddies in turbulent clouds. Outstanding challenges and future research directions are explored as well.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Comparison of Peptide Ion Conformers Arising from Non-Helical and Helical Peptides Using Ion Mobility Spectrometry and Gas-Phase Hydrogen/Deuterium Exchange

The dominant gas-phase conformer of [M+3H]{sup 3+} ions of the model peptide acetyl-PSSSSKSSSSKSSSSKSSSSK has been examined with ion mobility spectrometry (IMS), gas-phase hydrogen deuterium exchange (HDX), and mass spectrometry (MS) techniques. The [M+3H]{sup 3+} peptide ions are observed predominantly as a relatively compact conformer type. Upon subjecting these ions to electron transfer dissociation (ETD), the level of protection for each amino acid residue in the peptide sequence is assessed. The overall per-residue deuterium uptake is observed to be relatively more efficient for the neutral residues than for the model peptide acetyl-PAAAAKAAAAKAAAAKAAAAK. In comparison, the N-terminal and C-terminal regions of the serine peptide show greater relative protection compared with interior residues. Molecular dynamics (MD) simulations have been used to generate candidate structures for collision cross section and HDX reactivity matching. Hydrogen accessibility scoring (HAS) for select structural candidates from MD simulations has been used to suggest conformer types that could contribute to the observed HDX patterns. The results are discussed with respect to recent studies employing extensive MD simulations of gas-phase structure establishment of a peptide system. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

A Retrieval of Tropical Latent Heating Using the 3D Structure of Precipitation Features

Radar-based latent heating retrievals typically apply a lookup table (LUT) derived from model output to surface rain amounts and rain type to determine the vertical structure of heating. In this study, a method has been developed that uses the size characteristics of precipitating systems (i.e., area and mean echo-top height) instead of rain amount to estimate latent heating profiles from radar observations. This technique [named the convective–stratiform area (CSA) algorithm] leverages the relationship between the organization of convective systems and the structure of latent heating profiles and avoids pitfalls associated with retrieving accurate rainfall information from radars and models. The CSA LUTs are based on a high-resolution regional model simulation over the equatorial Indian Ocean. The CSA LUTs show that convective latent heating increases in magnitude and height as area and echo-top heights grow, with a congestus signature of midlevel cooling for less vertically extensive convective systems. Stratiform latent heating varies weakly in vertical structure, but its magnitude is strongly linked to area and mean echo-top heights. The CSA LUT was applied to radar observations collected during the DYNAMO/Cooperative Indian Ocean Experiment on Intraseasonal Variability in the Year 2011 (CINDY2011)/ARM MJO Investigation Experiment (AMIE) field campaign, and the CSA heating retrieval was generally consistent with other measures of heating profiles. Finally, the impact of resolution and spatial mismatch between the model and radar grids is addressed, and unrealistic latent heating profiles in the stratiform LUT, namely, a low-level heating peak, an elevated melting layer, and net column cooling, were identified. These issues highlight the need for accurate convective–stratiform separations and improvement in PBL and microphysical parameterizations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Shedding light on the 239Pu fission source term with new high-precision experiments and advanced fission modeling

In the last decade, there has been a renaissance of fission research resulting in new high-precision experiments and advanced fission modeling. For instance, the Chi-Nu and CEA teams supplied, for the first time, the 239 Pu prompt fission neutron spectrum (PFNS) for broad ranges of incident and outgoing neutron energies. The CEA team also measured 239 Pu average prompt neutron multiplicities, ν ̄ p , with lower statistical uncertainties and a technique significantly different than the one used in the past. The NIFFTE collaboration provided 239 Pu( n ,f)/ 235 U( n ,f) cross section shape ratios with uncertainties below 1% utilizing a novel detector type. Advanced fission event generators were developed, among them CGMF, FIFRELIN, FREYA, and GEF, which calculate post-scission fission observables in a correlated manner. These new experimental data and more consistent fission models change the evaluated PFNS, ν ̄ p , and ( n ,f) cross sections, some only modestly, compared to ENDF/B-VIII.0. In turn, the individual new nuclear data distinctly change simulated effective neutron multiplication factors of fast critical assemblies, but their combined impact is small, while affecting the prediction of LLNL pulsed sphere neutron leakage spectra and reaction rates only within experimental uncertainties. Also, the parameters obtained from fitting to ν ̄ p reproduce various post-scission fission observables within the uncertainties of experimental data. This indicates that new differential experiments and consistent fission modeling reduce compensating errors present in ENDF/B-VIII.0.

fission cross section↗

NASA NTRS1981

A study of decision-making behavior of aircraft pilots deviating from a planned flight

This paper outlines an investigation into the worth structures of pilots facing a deviation from a planned flight. A 'paper and pencil' simulation was used to frame the situation into which pilots interjected their own decision making skills in a simple ranking of candidate diversion airports with varying locational, navigational aid, radar and weather attributes. Using the conjoint measurement technique, attribute worth functions of 30 pilots were constructed. It was discovered that systematic differences in the worth functions of the pilots did not occur as a result of dividing the pilot sample according to any measure of flight hour experience. However, differences were found when the pilot sample was grouped according to grade of pilot certificate, type of pilot training, and type of flying most commonly done.

Flather, G. W., II↗

NASA NTRS2017

CATS Version 2 Aerosol Feature Detection and Applications for Data Assimilation

The Cloud Aerosol Transport System (CATS) lidar has been operating onboard the International Space Station (ISS) since February 2015 and provides vertical observations of clouds and aerosols using total attenuated backscatter and depolarization measurements. From February March 2015, CATS operated in Mode 1, providing backscatter and depolarization measurements at 532 and 1064 nm. CATS began operation in Mode 2 in March 2015, providing backscatter and depolarization measurements at 1064 nm and has continued to operate to the present in this mode. CATS level 2 products are derived from these measurements, including feature detection, cloud aerosol discrimination, cloud and aerosol typing, and optical properties of cloud and aerosol layers. Here, we present changes to our level 2 algorithms, which were aimed at reducing several biases in our version 1 level 2 data products. These changes will be incorporated into our upcoming version 2 level 2 data release in summer 2017. Additionally, owing to the near real time (NRT) data downlinking capabilities of the ISS, CATS provides expedited NRT data products within 6 hours of observation time. This capability provides a unique opportunity for supporting field campaigns and for developing data assimilation techniques to improve simulated cloud and aerosol vertical distributions in models. We additionally present preliminary work toward assimilating CATS observations into the NASA Goddard Earth Observing System version 5 (GEOS-5) global atmospheric model and data assimilation system.

data assimilation↗

NASA NTRS2024

Investigating Space Weathering of Ryugu Grains Using Electron Microscopy and X-Ray Computed Tomography

The effects of micrometeorite bombardment and solar wind ion irradiation – collectively known as space weathering – alter the microstructural, chemical, and spectral properties of airless surfaces. Characteristics of space weathering include vesiculated textures, amorphous grain rims (upper ~100 nm), and the production of Fe-bearing nanoparticles (npFe). The resulting modifications in the optical properties of the surface regolith include changes in spectral slope and overall reflectance of the surfaces as well as the attenuation of their characteristic absorption bands across VIS-NIR wavelengths. As the surface is continuously exposed to interplanetary space over time, the accrual of these features complicates the interpretation of remote sensing spectral data and the characterization of returned samples. Laboratory experiments that simulate solar wind irradiation and micrometeoroid impacts using carbonaceous analogs have revealed novel and complex microstructural and chemical changes, including the decrease in organic species concentrations and the reduction of Fe 3+ . In 2020, the Japan Aerospace Exploration Agency (JAXA)’s Hayabusa2 mission returned over 5 g of regolith particles from near- Earth C-type asteroid (162173) Ryugu – a unique opportunity to study space weathering on carbonaceous materials. Initial studies have established that the surface morphology and chemical signatures of space weathering in returned samples share characteristics with laser irradiation experiments simulating micrometeoroid bombardment, indicating that impacts are a significant space weathering mechanism operating on Ryugu. Here, we seek to improve our understanding of space weathering of carbonaceous asteroidal regolith grains by characterizing its effects directly on returned samples to determine the nature of space weathering on Ryugu. To do so, we performed coordinated analyses using electron beam techniques and X-ray computed tomography (XCT) to examine the effects of space weathering on grains returned from the surface of Ryugu by the Hayabusa2 mission.

L. E. Melendez↗

DOE OSTI2016

Numerical and Experimental Studies of Particle Settling in Real Fracture Geometries

In this study, proppant is a vital component of hydraulic stimulation operations, improving conductivity by maintaining fracture aperture. While correct placement is a necessary part of ensuring that proppant performs efficiently, the transport behavior of proppant in natural rock fractures is poorly understood. In particular, as companies pursue new propping strategies involving new types of proppant, more accurate models of proppant behavior are needed to help guide their deployment. A major difficulty with simulating reservoir-scale proppant behavior is that continuum models traditionally used to represent large-scale slurry behavior loose applicability in fracture geometries. Particle transport models are often based on representative volumes that are at the same scale or larger than fractures found in hydraulic fracturing operations, making them inappropriate for modeling these types of flows. In the absence of a first-principles approach, empirical closure relations are needed. However, even such empirical closure relationships are difficult to derive without an accurate understanding of proppant behavior on the particle level. Thus, there is a need for experiments and simulations capable of probing phenomena at the sub-fracture scale. In this paper, we present results from experimental and numerical studies investigating proppant behavior at the sub-fracture level, in particular, the role of particle dispersion during proppant settling. In the experimental study, three-dimensional printing techniques are used to accurately reproduce the topology of a fractured Marcellus shale sample inside a particle-flow cell.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Dynamic Strength of Copper at High Pressures Using Pressure Shear Plate Experiments

Measurement of strength at high pressures is critical to understanding the behavior of materials subjected to extreme loading conditions. Recent developments have extended the pressure shear plate impact (PSPI) technique to the high-pressure regime. Such experiments provide a unique opportunity to extract the complete stress-strain behavior of materials at relatively high pressures. The modified technique includes a new fiber-optic heterodyne transverse velocity interferometer system and new analysis methods to account for the inelastic response of the anvil plates. In this study, PSPI experiments are conducted on oxygen-free high conductivity (OFHC) copper at pressures ranging from 10 to 43 GPa and at strain rates of ~10 5 s -1 . Complete stress-strain curves of copper are obtained using a hybrid methodology that relies on numerical simulations and particle velocity records gathered in these experiments. Experiments are conducted at similar pressures and strain rates using two types of anvils that undergo different levels of plastic strains: tool steel and tungsten carbide, to check the robustness of the hybrid method. The behavior of copper at these high pressures and strain rates is compared with previous literature data, and the effect of pressure and strain rate on the strength behavior of copper are discussed. Here, it was observed that the rate of change in yield strength change in pressure was 2.5 times the rate of change of shear modulus with pressure. The strength models that predict the response of copper at these extreme conditions are also examined and validated.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Permanent magnet electron beam ion source/trap systems with bakeable magnets for improved operation conditions

The magnetic system of a Dresden electron beam ion source (EBIS) generating the necessary magnetic field with a new type of permanent magnet made of high energy density NdFeB-type material operable at temperatures above 100 °C has been investigated and tested. The employment of such kind of magnets provides simplified operation without the time-consuming installation and de-installation procedures of the magnets for the necessary baking of the ion source after commissioning and maintenance work. Furthermore, with the use of a new magnetization technique the geometrical filling factor of the magnetic Dresden EBIS design could be increased to a filling factor of 100% leading to an axial magnetic field strength of approximately 0.5 T exceeding the old design by 20%. Simulations using the finite element method software Field Precision and their results compared with measurements are presented as well. It could be shown that several baking cycles at temperatures higher than 100 °C did not change the magnetic properties of the setup.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Single- and two-particle finite size effects in interacting lattice systems

Simulations of extended quantum systems are typically performed by extrapolating results of a sequence of finite-system-size simulations to the thermodynamic limit. In the quantum Monte Carlo community, twist-averaging was pioneered as an efficient strategy to eliminate one-body finite size effects. In the dynamical mean field community, cluster generalizations of the dynamical mean field theory were formulated to study systems with nonlocal correlations. In this work, we put the twist-averaging and the dynamical cluster approximation variant of the dynamical mean field theory onto equal footing, discuss commonalities and differences, and compare results from both techniques to the standard periodic boundary technique. At the example of Hubbard-type models with local, short-range and Yukawa-like longer range interactions we show that all methods converge to the same limit, but that the convergence speed differs in practice. We show that embedding theories are an effective tool for managing both one-body and two-body finite size effects, in particular if interactions are averaged over twist angles.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Accelerating Subsurface Transport Simulation on Heterogeneous Clusters

Reactive transport numerical models simulate chemical and microbiological reactions that occur along a flowpath. These models have to compute reactions for a large number of locations. They solve the set of ordinary differential equations (ODEs) that describes the reaction for each location through the Newton-Raphson technique. This technique involves computing a Jacobian matrix and a residual vector for each set of equation, and then solving iteratively the linearized system by performing Gaussian Elimination and LU decomposition until convergence. STOMP, a well known subsurface flow simulation tool, employs matrices with sizes in the order of 100x100 elements and, for numerical accuracy, LU factorization with full pivoting instead of the faster partial pivoting. Modern high performance computing systems are heterogeneous machines whose nodes integrate both CPUs and GPUs, exposing unprecedented amounts of parallelism. To exploit all their computational power, applications must use both the types of processing elements. For the case of subsurface flow simulation, this mainly requires implementing efficient batched LU-based solvers and identifying efficient solutions for enabling load balancing among the different processors of the system. In this paper we discuss two approaches that allows scaling STOMP's performance on heterogeneous clusters. We initially identify the challenges in implementing batched LU-based solvers for small matrices on GPUs, and propose an implementation that fulfills STOMP's requirements. We compare this implementation to other existing solutions. Then, we combine the batched GPU solver with an OpenMP-based CPU solver, and present an adaptive load balancer that dynamically distributes the linear systems to solve between the two components inside a node. We show how these approaches, integrated into the full application, provide speed ups from 6 to 7 times on large problems, executed on up to 16 nodes of a cluster with two AMD Opteron 6272 and a Tesla M2090 per node.

GPU↗

NASA NTRS1961

The Effect of Lateral-Directional Control Coupling on Pilot Control of an Airplane as Determined in Flight and in a Fixed-Base Flight Simulator

A flight and fixed-base simulator study was made of the effects of aileron-induced yaw on pilot opinion of aircraft lateral-directional controllability characteristics. A wide range of adverse and favorable aileron-induced yaw was investigated in flight at several levels of Dutch-roll damping. The flight results indicated that the optimum values of aileron- induced yaw differed only slightly from zero for Dutch-roll damping from satisfactory to marginally controllable levels. It was also shown that each range of values of aileron-induced yawing moment considered satisfactory, acceptable, or controllable increased with an increase in the Dutch- roll damping. The increase was most marked for marginally controllable configurations exhibiting favorable aileron-induced yaw. Comparison of fixed-base flight simulator results with flight results showed agreement, indicating that absence of kinesthetic motion cues did not markedly affect the pilots' evaluation of the type of control problem considered in this study. The results of the flight study were recast in terms of several parameters which were considered to have an important effect on pilot opinion of lateral-directional handling qualities, including the effects of control coupling. Results of brief tests with a three-axis side-arm controller indicated that for control coupling problems associated with highly favorable yaw and cross-control techniques, use of the three-axis controller resulted in a deterioration of control relative to results obtained with the conventional center stick and rudder pedals.

Vomaske, Richard F.↗

NASA NTRS1997

Neonatal rat heart cells cultured in simulated microgravity

In vitro characteristics of cardiac cells cultured in simulated microgravity are reported. Tissue culture methods performed at unit gravity constrain cells to propagate, differentiate, and interact in a two-dimensional (2D) plane. Neonatal rat cardiac cells in 2D culture organize predominantly as bundles of cardiomyocytes with the intervening areas filled by nonmyocyte cell types. Such cardiac cell cultures respond predictably to the addition of exogenous compounds, and in many ways they represent an excellent in vitro model system. The gravity-induced 2D organization of the cells, however, does not accurately reflect the distribution of cells in the intact tissue. We have begun characterizations of a three-dimensional (3D) culturing system designed to mimic microgravity. The NASA-designed High-Aspect Ratio Vessel (HARV) bioreactors provide a low shear environment that allows cells to be cultured in static suspension. HARV-3D cultures were prepared on microcarrier beads and compared to control-2D cultures using a combination of microscopic and biochemical techniques. Both systems were uniformly inoculated and medium exchanged at standard intervals. Cells in control cultures adhered to the polystyrene surface of the tissue culture dishes and exhibited typical 2D organization. Cells cultured in HARVs adhered to microcarrier beads, the beads aggregated into defined clusters containing 8 to 15 beads per cluster, and the clusters exhibited distinct 3D layers: myocytes and fibroblasts appeared attached to the surfaces of beads and were overlaid by an outer cell type. In addition, cultures prepared in HARVs using alternative support matrices also displayed morphological formations not seen in control cultures. Generally, the cells prepared in HARV and control cultures were similar; however, the dramatic alterations in 3D organization recommend the HARV as an ideal vessel for the generation of tissuelike organization of cardiac cells in vitro.

Non-NASA Center↗

DOE OSTI2014

Integration of Advanced Probabilistic Analysis Techniques with Multi-Physics Models

An integrated simulation platform that couples probabilistic analysis-based tools with model-based simulation tools can provide valuable insights for reactive and proactive responses to plant operating conditions. The objective of this work is to demonstrate the benefits of a partial implementation of the Small Modular Reactor (SMR) Probabilistic Risk Assessment (PRA) Detailed Framework Specification through the coupling of advanced PRA capabilities and accurate multi-physics plant models. Coupling a probabilistic model with a multi-physics model will aid in design, operations, and safety by providing a more accurate understanding of plant behavior. This represents the first attempt at actually integrating these two types of analyses for a control system used for operations, on a faster than real-time basis. This report documents the development of the basic communication capability to exchange data with the probabilistic model using Reliability Workbench (RWB) and the multi-physics model using Dymola. The communication pathways from injecting a fault (i.e., failing a component) to the probabilistic and multi-physics models were successfully completed. This first version was tested with prototypic models represented in both RWB and Modelica. First, a simple event tree/fault tree (ET/FT) model was created to develop the software code to implement the communication capabilities between the dynamic-link library (dll) and RWB. A program, written in C#, successfully communicates faults to the probabilistic model through the dll. A systems model of the Advanced Liquid-Metal Reactor–Power Reactor Inherently Safe Module (ALMR-PRISM) design developed under another DOE project was upgraded using Dymola to include proper interfaces to allow data exchange with the control application (ConApp). A program, written in C+, successfully communicates faults to the multi-physics model. The results of the example simulation were successfully plotted.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

Software-Based Challenges of Developing the Future Distribution Grid

The software that the utility industry currently uses may be insufficient to analyze the distribution grid as it rapidly modernizes to include active resources such as distributed generation, switch and voltage control, automation, and increasingly complex loads. Although planners and operators have traditionally viewed the distribution grid as a passive load, utilities and consultants increasingly need enhanced analysis that incorporates active distribution grid loads in order to ensure grid reliability. Numerous commercial and open-source tools are available for analyzing distribution grid systems. These tools vary in complexity from providing basic load-flow and capacity analysis under steady-state conditions to time-series analysis and even geographical representations of dynamic and transient events. The need for each type of analysis is not well understood in the industry, nor are the reasons that distribution analysis requires different techniques and tools both from those now available and from those used for transmission analysis. In addition, there is limited understanding of basic capability of the tools and how they should be practically applied to the evolving distribution system. The study reviews the features and state of the art capability of current tools, including usability and visualization, basic analysis functionality, advanced analysis including inverters, and renewable generation and load modeling. We also discuss the need for each type of distribution grid system analysis. In addition to reviewing basic functionality current models, we discuss dynamics and transient simulation in detail and draw conclusions about existing software?s ability to address the needs of the future distribution grid as well as the barriers to modernization of the distribution grid that are posed by the current state of software and model development. Among our conclusions are that accuracy, data transfer, and data processing abilities are key to future distribution grid modeling, and measured data sources are a key missing element . Modeling tools need to be calibrated based on measured grid data to validate their output in varied conditions such as high renewables penetration and rapidly changing topology. In addition, establishing a standardized data modeling format would enable users to transfer data among tools to take advantage of different analysis features. ?

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS2003

Mesoscale Assimilation of TMI Rainfall Data with 4DVAR: Sensitivity Studies

Sensitivity studies are performed on the assimilation of TRMM (Tropical Rainfall Measurement Mission) Microwave Imager (TMI) derived rainfall data into a mesoscale model using a four-dimensional variational data assimilation (4DVAR) technique. A series of numerical experiments is conducted to evaluate the impact of TMI rainfall data on the numerical simulation of Hurricane Bonnie (1998). The results indicate that rainfall data assimilation is sensitive to the error characteristics of the data and the inclusion of physics in the adjoint and forward models. In addition, assimilating the rainfall data alone is helpful for producing a more realistic eye and rain bands in the hurricane but does not ensure improvements in hurricane intensity forecasts. Further study indicated that it is necessary to incorporate TMI rainfall data together with other types of data such as wind data into the model, in which case the inclusion of the rainfall data further improves the intensity forecast of the hurricane. This implies that proper constraints may be needed for rainfall assimilation.

Tao, Wei-Kuo↗

NASA NTRS2006

Thermal Management Techniques for Oil-Free Turbomachinery Systems

Tests were performed to evaluate three different methods of utilizing air to provide thermal management control for compliant journal foil air bearings. The effectiveness of the methods was based on bearing bulk temperature and axial thermal gradient reductions during air delivery. The first method utilized direct impingement of air on the inner surface of a hollow test journal during operation. The second, less indirect method achieved heat removal by blowing air inside the test journal to simulate air flowing axially through a hollow, rotating shaft. The third method emulated the most common approach to removing heat by forcing air axially through the bearing s support structure. Internal bearing temperatures were measured with three, type K thermocouples embedded in the bearing that measured general internal temperatures and axial thermal gradients. Testing was performed in a 1 atm, 260 C ambient environment with the bearing operating at 60 krpm and supporting a load of 222 N. Air volumetric flows of 0.06, 0.11, and 0.17 cubic meters per minute at approximately 150 to 200 C were used. The tests indicate that all three methods provide thermal management but at different levels of effectiveness. Axial cooling of the bearing support structure had a greater effect on bulk temperature for each air flow and demonstrated that the thermal gradients could be influenced by the directionality of the air flow. Direct air impingement on the journal's inside surface provided uniform reductions in both bulk temperature and thermal gradients. Similar to the direct method, indirect journal cooling had a uniform cooling effect on both bulk temperatures and thermal gradients but was the least effective of the three methods.

Radil, Kevin↗