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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 307 records · Page 17

Challenges in studying water fluxes within the soil-plant-atmosphere continuum: A tracer-based perspective on pathways to progress

Tracing and quantifying water fluxes in the hydrological cycle is crucial for understanding the current state of ecohydrological systems and their vulnerability to environmental change. Especially the interface between ecosystems and the atmosphere that is strongly mediated by plants is important to meaningfully describe ecohydrological system functioning. Many of the dynamic interactions generated by water fluxes between soil, plant and the atmosphere are not well understood, which is partly due to a lack of interdisciplinary research. This opinion paper reflects the outcome of a discussion among hydrologists, plant ecophysiologists and soil scientists on open questions and new opportunities for collaborative research on the topic "water fluxes in the soil-plant-atmosphere continuum" especially focusing on environmental and artificial tracers. We emphasize the need for a multi-scale experimental approach, where a hypothesis is tested at multiple spatial scales and under diverse environmental conditions to better describe the small-scale processes (i.e., causes) that lead to large-scale patterns of ecosystem functioning (i.e., consequences). Novel in-situ, high-frequency measurement techniques offer the opportunity to sample data at a high spatial and temporal resolution needed to understand the underlying processes. Here we advocate for a combination of long-term natural abundance measurements and event-based approaches. Multiple environmental and artificial tracers, such as stable isotopes, and a suite of experimental and analytical approaches should be combined to complement information gained by different methods. Virtual experiments using process-based models should be used to inform sampling campaigns and field experiments, e.g., to improve experimental designs and to simulate experimental outcomes. On the other hand, experimental data are a pre-requisite to improve our currently incomplete models. Interdisciplinary collaboration will help to overcome research gaps that overlap across different earth system science fields and help to generate a more holistic view of water fluxes between soil, plant and atmosphere in diverse ecosystems.

54 ENVIRONMENTAL SCIENCES↗

Temporal Sampling of Enzymes from Live Cells by Localized Electroporation and Quantification of Activity by SAMDI Mass Spectrometry

Abstract Measuring changes in enzymatic activity over time from small numbers of cells remains a significant technical challenge. In this work, a method for sampling the cytoplasm of cells is introduced to extract enzymes and measure their activity at multiple time points. A microfluidic device, termed the live cell analysis device (LCAD), is designed, where cells are cultured in microwell arrays fabricated on polymer membranes containing nanochannels. Localized electroporation of the cells opens transient pores in the cell membrane at the interface with the nanochannels, enabling extraction of enzymes into nanoliter‐volume chambers. In the extraction chambers, the enzymes modify immobilized substrates, and their activity is quantified by self‐assembled monolayers for matrix‐assisted laser desorption/ionization (SAMDI) mass spectrometry. By employing the LCAD‐SAMDI platform, protein delivery into cells is demonstrated. Next, it is shown that enzymes can be extracted, and their activity measured without a loss in viability. Lastly, cells are sampled at multiple time points to study changes in phosphatase activity in response to oxidation by hydrogen peroxide. With this unique sampling device and label‐free assay format, the LCAD with SAMDI enables a powerful new method for monitoring the dynamics of cellular activity from small populations of cells.

Mukherjee, Prithvijit↗

Characterizing Droplet Formation from Non-Linear Slosh in a Propellant Tank

The Fluid Dynamics Branch (ER42) at the Marshall Space Flight Center (MSFC) was tasked with characterizing the formation and evolution of liquid droplets resulting from nonlinear propellant slosh in a storage tank. Lateral excitation of propellant tanks can produce high amplitude nonlinear slosh waves through large amplitude excitations and or excitation frequencies near a resonance frequency of the tank. The high amplitude slosh waves become breaking waves upon attaining a certain amplitude or encountering a contracting geometry such as the upper dome section of a spherical tank. Inherent perturbations in the thinning regions of breaking waves result in alternating regions of high and low pressure within the fluid. Droplets form once the force from the local pressure differential becomes larger than the force maintaining the fluid interface shape due to surface tension. Droplets released from breaking waves in a pressurized tank may lead to ullage collapse given the appropriate conditions due to the increased liquid surface area and thus heat transfer between the fluids. The goal of this project is to create an engineering model that describes droplet formation as a function of propellant slosh for use in the evaluation of ullage collapse during a sloshing event. The Volume of Fluid (VOF) model in the production level Computational Fluid Dynamics (CFD) code Loci-Stream was used to predict droplet formation from breaking waves with realistic surface tension characteristics. Various excitation frequencies and amplitudes were investigated at multiple fill levels for a single storage tank to create the engineering model of droplet formation from lateral propellant slosh.

Brodnick, Jacob↗

Image method for induced surface charge from many-body system of dielectric spheres

Charged dielectric spheres embedded in a dielectric medium provide the simplest model for many-body systems of polarizable ions and charged colloidal particles. We provide a multiple scattering formulation for the total electrostatic energy for such systems and demonstrate that the polarization energy can be rapidly evaluated by an image method that generalizes the image methods for conducting spheres. Furthermore, individual contributions to the total electrostatic energy are ordered according to the number of polarized surfaces involved, and each additional surface polarization reduces the energy by a factor of $(a/R)^3ϵ$, where $a$ is the sphere radius, $R$ the average inter-sphere separation, and $ϵ$ the relevant dielectric mismatch at the interface. Explicit expressions are provided for both the energy and the forces acting on individual spheres, which can be readily implemented in Monte Carlo and molecular dynamics simulations of polarizable charged spheres, thereby avoiding costly computational techniques that introduce a surface charge distribution that requires numerical solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

HOMMEXX 1.0: a performance-portable atmospheric dynamical core for the Energy Exascale Earth System Model

Abstract. We present an architecture-portable and performant implementation of the atmospheric dynamical core (High-Order Methods Modeling Environment, HOMME) of the Energy Exascale Earth System Model (E3SM). The original Fortran implementation is highly performant and scalable on conventional architectures using the Message Passing Interface(MPI) and Open MultiProcessor (OpenMP) programming models.We rewrite the model in C++ and use the Kokkos library to express on-node parallelism in a largely architecture-independent implementation. Kokkos provides an abstraction of a compute node or device,layout-polymorphic multidimensional arrays, and parallel execution constructs. The new implementation achieves the same or better performance on conventional multicore computers and is portable to GPUs. We present performance data for the original and new implementations on multiple platforms, on up to 5400 compute nodes, and study several aspects of the single- and multi-node performance characteristics of the new implementation on conventional CPU (e.g., Intel Xeon), many core CPU (e.g., Intel Xeon Phi Knights Landing),and Nvidia V100 GPU.

58 GEOSCIENCES↗

Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments relies upon the global momentum conservation of the fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. Numerical examples illustrate the method's application to predicting bulk fluid motion including lateral propellant slosh in low-g conditions.

Orr, Jeb S.↗

On the Suitability of MPI as a PGAS Runtime

Partitioned Global Address Space (PGAS) models are emerging as a popular alternative to MPI models for designing scalable applications. At the same time, MPI remains a ubiquitous communication subsystem due to its standardization, high performance, and availability on leading platforms. In this paper, we explore the suitability of using MPI as a scalable PGAS communication subsystem. We focus on the Remote Memory Access (RMA) communication in PGAS models which typically includes {\em get, put,} and {\em atomic memory operations}. We perform an in-depth exploration of design alternatives based on MPI. These alternatives include using a semantically-matching interface such as MPI-RMA, as well as not-so-intuitive interfaces such as MPI two-sided with a combination of multi-threading and dynamic process management. With an in-depth exploration of these alternatives and their shortcomings, we propose a novel design which is facilitated by the data-centric view in PGAS models. This design leverages a combination of highly tuned MPI two-sided semantics and an automatic, user-transparent split of MPI communicators to provide asynchronous progress. We implement the asynchronous progress ranks approach and other approaches within the Communication Runtime for Exascale which is a communication subsystem for Global Arrays. Our performance evaluation spans pure communication benchmarks, graph community detection and sparse matrix-vector multiplication kernels, and a computational chemistry application. The utility of our proposed PR-based approach is demonstrated by a 2.17x speed-up on 1008 processors over the other MPI-based designs.

Computational modeling↗

Refactoring the elastic–viscous–plastic solver from the sea ice model CICE v6.5.1 for improved performance

This study focuses on the performance of the elastic–viscous–plastic (EVP) dynamical solver within the sea ice model, CICE v6.5.1. The study has been conducted in two steps. First, the standard EVP solver was extracted from CICE for experiments with refactored versions, which are used for performance testing. Second, one refactored version was integrated and tested in the full CICE model to demonstrate that the new algorithms do not significantly impact the physical results. The study reveals two dominant bottlenecks, namely (1) the number of Message Parsing Interface (MPI) and Open Multi-Processing (OpenMP) synchronization points required for halo exchanges during each time step combined with the irregular domain of active sea ice points and (2) the lack of single-instruction, multiple-data (SIMD) code generation. The standard EVP solver has been refactored based on two generic patterns. The first pattern exposes how general finite differences on masked multi-dimensional arrays can be expressed in order to produce significantly better code generation by changing the memory access pattern from random access to direct access. The second pattern takes an alternative approach to handle static grid properties. The measured single-core performance improvement is more than a factor of 5 compared to the standard implementation. The refactored implementation of strong scales on the Intel® Xeon® Scalable Processors series node until the available bandwidth of the node is used. For the Intel® Xeon® CPU Max series, there is sufficient bandwidth to allow the strong scaling to continue for all the cores on the node, resulting in a single-node improvement factor of 35 over the standard implementation. This study also demonstrates improved performance on GPU processors.

58 GEOSCIENCES↗

Dynamic centering of liquid shells

The moderate-amplitude axisymmetric oscillations of an inviscid liquid shell surrounding an incompressible gas bubble are calculated by a multiple-time-scale expansion for initial deformations composed of two-lobed perturbations of the shell and a displacement of the bubble from the center of mass of the liquid. Two types of small-amplitude motion are identified and lead to very different nonlinear dynamic interactions, as described by the results valid up to second order in the amplitude of the initial deformation. In the 'bubble mode', the oscillations of the captive bubble and the liquid shell are exactly in phase and the bubble vibrates about its initial eccentric location. The bubble moves toward the center of the drop when the shell is perturbed into a 'sloshing mode' of oscillation where both interfaces move out of phase. These results explain the centering of liquid shells observed in several experiments.

Tsamopoulos, John A.↗

Progress in Computational Simulation of Earthquakes

GeoFEST(P) is a computer program written for use in the QuakeSim project, which is devoted to development and improvement of means of computational simulation of earthquakes. GeoFEST(P) models interacting earthquake fault systems from the fault-nucleation to the tectonic scale. The development of GeoFEST( P) has involved coupling of two programs: GeoFEST and the Pyramid Adaptive Mesh Refinement Library. GeoFEST is a message-passing-interface-parallel code that utilizes a finite-element technique to simulate evolution of stress, fault slip, and plastic/elastic deformation in realistic materials like those of faulted regions of the crust of the Earth. The products of such simulations are synthetic observable time-dependent surface deformations on time scales from days to decades. Pyramid Adaptive Mesh Refinement Library is a software library that facilitates the generation of computational meshes for solving physical problems. In an application of GeoFEST(P), a computational grid can be dynamically adapted as stress grows on a fault. Simulations on workstations using a few tens of thousands of stress and displacement finite elements can now be expanded to multiple millions of elements with greater than 98-percent scaled efficiency on over many hundreds of parallel processors (see figure).

Donnellan, Andrea↗

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

Heterogeneous catalysis is at the heart of chemical industry. Being able to tune and design efficient catalysts for processes of interest is of an utmost importance, and for this, the molecular-level understanding of heterogeneous catalysts is the first step, and indeed a prime focus of the modern catalysis research. For a long time, a single most thermodynamically stable structure of the catalytic interface attained in reaction conditions had been envisioned as the reactive phase. However, some catalytic interfaces continue to undergo structural dynamics in the steady state, triggered by high temperatures, pressures, and binding and changing reagents. Among particularly dynamic interfaces are such widely-used catalysts as crystalline and amorphous surfaced supporting (sub-)nano metallic clusters. Recently, it became clear that this dynamic fluxionality causes the supported clusters to populate many distinct structural and stoichiometric states in catalytic conditions. Hence, the catalytic interface should be viewed as an evolving statistical ensemble of many (not one) structures. As such, every member in the ensemble contributes to the properties of the catalyst differently, and in proportion to its probability to be populated. This new notion flips the established paradigm and calls for new theory, modeling approaches, operando measurements, and updated design strategies. The statistical ensemble nature of surface-supported sub-nano cluster catalysts can be exemplified by oxide-supported and adsorbate-covered Pt, Pd, Cu, CuPd clusters, catalytic toward oxidative and non-oxidative dehydrogenation. They have access to a variety of 3D and quasi-2D shapes. The compositions of their thermal ensembles are dependent on the cluster size, leading to size-specific catalytic activities and the famous “every atom counts” phenomenon. The support and adsorbates affect catalyst structures, and state of the reacting species causes the ensemble to change in every reaction intermediate. The most stable member of the ensemble dominates the thermodynamic properties of the corresponding intermediate, whereas the kinetics can be determined by more active but less populated metastable catalyst states, and that suggests that many earlier studies might have overlooked the actual active sites. Both effects depend on the relative time-scales of catalyst restructuring and reaction dynamics. The catalyst may routinely operate off-equilibrium. Ensemble phenomena lead to surprising exceptions from established rules of catalysis, such as scaling relations, and Arrhenius behavior. Catalyst deactivation is also an ensemble property, and its extent of mitigation can be predicted through the new paradigm. These findings were enabled by advances in theory, such as global optimization and subsequent utilization of multiple local minima, and pathways sampling, as well as operando catalyst characterization. The fact that the per-site and per-species resolution is needed for the description and predicting of catalyst properties gives theory the central role in catalysis research, as most experiments provide ensemble-average information and cannot detect the crucial minority species that may be responsible for the catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning

The growing significance of shales and tight formations in the transition to less carbon-intensive and clean energy drives the research endeavor to understand the physics of gas flow within these systems. However, shales are composed of massively heterogeneous physical and chemical features. Most nano-sized pores connect to millimeter-scale fractures, leading to multiscale transport. These nano-scale pore throats demonstrate non-classical flow behavior, such as non-negligible slip velocities and adsorbed gas layers at the boundary. As a result, classical computational fluid dynamics models do not capture the physics. In this work, we develop a coupling scheme for the multiple-relaxation-time (MRT) lattice Boltzmann (LB) method that integrates the Peng-Robinson equation of state into a pseudo-potential interaction model to capture the physics of methane flow in irregular networks of channels that represent nano-scale porous media. We use atomistic simulations to calibrate and validate our model in slit nano-channels. We propose a preconditioning scheme to initialize the coupled transport and adsorption simulation of methane in complex porous media. The results of this implementation of LB agree with Direct Simulation Monte Carlo (DSMC) and Molecular Dynamics (MD) simulations. We then scale up the LB implementation through vectorization and indirect addressing. We parallelize it using Message Passing Interface (MPI) and OpenMP frameworks to simulate transport and adsorption in complex media with a million lattices. Additionally, we analyze the differences between coupled and transport-only simulations in two case studies and show that considering phase behavior, i.e., adsorption, can significantly change the flow behavior. This work constitutes an important step towards bridging the gap between molecular flow and system-scale behavior of complex disordered porous media.

42 ENGINEERING↗

Knowledge representation in space flight operations

In space flight operations rapid understanding of the state of the space vehicle is essential. Representation of knowledge depicting space vehicle status in a dynamic environment presents a difficult challenge. The NASA Jet Propulsion Laboratory has pursued areas of technology associated with the advancement of spacecraft operations environment. This has led to the development of several advanced mission systems which incorporate enhanced graphics capabilities. These systems include: (1) Spacecraft Health Automated Reasoning Prototype (SHARP); (2) Spacecraft Monitoring Environment (SME); (3) Electrical Power Data Monitor (EPDM); (4) Generic Payload Operations Control Center (GPOCC); and (5) Telemetry System Monitor Prototype (TSM). Knowledge representation in these systems provides a direct representation of the intrinsic images associated with the instrument and satellite telemetry and telecommunications systems. The man-machine interface includes easily interpreted contextual graphic displays. These interactive video displays contain multiple display screens with pop-up windows and intelligent, high resolution graphics linked through context and mouse-sensitive icons and text.

Busse, Carl↗

RadLab: A Comprehensive Database and Graphical and Programming Interfaces for Biologically Relevant Space Radiation Data

RadLab, a new component of the NASA Open Science Data Repository (OSDR), comprises a database of radiation measurements relevant to space biology, and visual and programmatic interfaces for interrogation and retrieval of these data. The attributes of data available through RadLab include spacecraft, types of radiation sensing instruments, locations within the spacecraft (e.g. modules of the ISS), associated celestial bodies, trajectories, and spacecraft coordinates. The application programming interface (API) implements a request syntax for retrieval of timestamped data filtered by various combinations of such attributes; the graphical user interface (GUI) extends this functionality with visualizations, such as spacecraft schematics, time series plots, geospatial visualizations, and provides easy means to iteratively refine search parameters, inspect the data on the fly, and download target subsets. The release of RadLab currently available to the public contains datasets provided by US and international collaborators and focuses on data recorded on the ISS. Investigators from multiple countries, including the US, Canada, Germany, Bulgaria, Hungary, Italy, Japan, Russia and the Czech Republic, have committed to provide data from their instruments in and beyond low Earth orbit; RadLab will also soon expand to include past (e.g. Shuttle and Mir) and future (e.g. Artemis) data. RadLab will provide a comprehensive, dynamic compendium of space radiation data, enabling the scientific community to perform analyses of data from multiple detectors and to determine the radiation environment of research missions and experiments. The RadLab Working Group has been formed to foster collaborations among data contributors and users, to identify data sources, to put in place standards for data harmonization, and to guide the development of the platform, with the goal to establish the use of RadLab in space radiation research and to advance our understanding of the space radiation environment in human habitats.

database↗

A numerical solver for investigating the space charge effect on the electric field in liquid argon time projection chambers

This paper reports the development of a numerical solver aimed to simulate the interaction between the space charge (i.e. ions) distribution and the electric field in liquid argon time projection chamber (LArTPC) detectors. The ion transport equation is solved by a time-accurate, cell-centered finite volume method and the electric potential equation by a continuous finite element method. The electric potential equation updates the electric field which provides the drift velocity to the ion transport equation. The ion transport equation updates the space charge density distribution which appears as the source term in the electric potential equation. The interaction between the space charge distribution and the electric field is numerically simulated within each physical time step. The convective velocity in the ion transport equation can include the background flow velocity in addition to the electric drift velocity. The numerical solver has been parallelized using the Message Passing Interface (MPI) library. Numerical tests show and verify the capability and accuracy of the current numerical solver. It is planned that the developed numerical solver, together with a Computational Fluid Dynamics (CFD) package which provides the flow velocity field, can be used to investigate the space charge effect on the electric field in large-scale particle detectors.

42 ENGINEERING↗

Imaging and structure analysis of ferroelectric domains, domain walls, and vortices by scanning electron diffraction

Direct electron detectors in scanning transmission electron microscopy give unprecedented possibilities for structure analysis at the nanoscale. In electronic and quantum materials, this new capability gives access to, for example, emergent chiral structures and symmetry-breaking distortions that underpin functional properties. Quantifying nanoscale structural features with statistical significance, however, is complicated by the subtleties of dynamic diffraction and coexisting contrast mechanisms, which often results in a low signal-to-noise ratio and the superposition of multiple signals that are challenging to deconvolute. Here we apply scanning electron diffraction to explore local polar distortions in the uniaxial ferroelectric Er(Mn,Ti)O 3 . Using a custom-designed convolutional autoencoder with bespoke regularization, we demonstrate that subtle variations in the scattering signatures of ferroelectric domains, domain walls, and vortex textures can readily be disentangled with statistical significance and separated from extrinsic contributions due to, e.g., variations in specimen thickness or bending. The work demonstrates a pathway to quantitatively measure symmetry-breaking distortions across large areas, mapping structural changes at interfaces and topological structures with nanoscale spatial resolution.

36 MATERIALS SCIENCE↗

Bolt Analysis Program

In designing and testing bolted joints there are multiple parameters to be considered and calculations that must be performed to predict the joint behavior. Each different set of parameters may call for a different set of equations. Determining every parameter in each bolted joint is impractical and in many cases impossible. On the other hand, it is much easier to reduce these calculations to a universal set that can be used for all bolted joints. This is the purpose of the Bolt Analysis Program. My project under the Mechanical and Rotating Systems branch of the Engineering Development and Analysis Division was to take the Bolt Analysis Program Version 2.0 and update the program to a modem and user-friendly format. Version 2.0 of the Bolt Analysis Program is a useful program, but lacks the dynamic capabilities that are needed for current applications. Version 2.0 of the Bolt Analysis Program was written in 1993 using the Pascal programming language in a DOS format. This program allows you to input data in a step-by-step format, calculates the data, and then on a final screen displays the input and the output fiom the calculations. Version 2.0 is still applicable for all bolted joint anaiysis, but has updates that are desired. First, the program runs in DOS format. With the applications available today, my mentor decided it would be best to update the program into Excel using Visual Basic for Applications (VBA). This would allow the program to have multiple Graphical User Interfaces (GUI s) while retaining all functions of the previous program. Version 2.0 only allows you to input data in a step-by-step process. If you make a mistake and need to go back, you must run through the entire program before you can return to fix your error. This becomes tedious when needing to change one parameter or test multiple sets of data. In Version 3.0, the program allows you to enter and change data at any time while displaying real-time output data. If you realize an error, it is as simple as scrolling back to your mistake and changing the data. Additional information is included in the original extended abstract.

Travis, Brandon E.↗

RadLab: A Comprehensive Database and Graphical and Programming Interfaces for Biologically Relevant Space Radiation Data

RadLab, a new component of the NASA Open Science Data Repository (OSDR), comprises a database of radiation measurements relevant to space biology, and visual and programmatic interfaces for interrogation and retrieval of these data. The attributes of data available through RadLab include spacecraft, types of radiation sensing instruments, locations within the spacecraft (e.g. modules of the ISS), associated celestial bodies, trajectories, and spacecraft coordinates. The application programming interface (API) implements a request syntax for retrieval of timestamped data filtered by various combinations of such attributes; the graphical user interface (GUI) extends this functionality with visualizations, such as spacecraft schematics, time series plots, geospatial visualizations, and provides easy means to iteratively refine search parameters, inspect the data on the fly, and download target subsets of these data. The release of RadLab currently available to the public contains datasets provided by US and international collaborators and focuses on data recorded on the ISS. Investigators from multiple countries, including the US, Canada, Germany, Bulgaria, Hungary, Italy, Japan, Russia and the Czech Republic, have committed to provide data from their instruments in and beyond low Earth orbit; RadLab will also soon expand to include past (e.g. Shuttle and Mir) and future (e.g. Artemis) data. RadLab will provide a comprehensive, dynamic compendium of space radiation data, enabling the scientific community to perform analyses of data from multiple detectors and to determine the radiation environment of research missions and experiments, both via programmatic retrieval of these data and through the graphical analysis toolkit. The RadLab Working Group has been formed to foster collaborations among data contributors and users, to identify data sources, to put in place standards for data harmonization, and to guide the development of the platform, with the goal to establish the use of RadLab in space radiation research and to advance our understanding of the space radiation environment in human habitats.

radiation↗