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NASA NTRS2012

Z-1 Prototype Space Suit Testing Summary

The Advanced Space Suit team of the NASA-Johnson Space Center performed a series of test with the Z-1 prototype space suit in 2012. This paper discusses, at a summary level, the tests performed and results from those tests. The purpose of the tests were two -fold: 1) characterize the suit performance so that the data could be used in the downselection of components for the Z -2 Space Suit and 2) develop interfaces with the suitport and exploration vehicles through pressurized suit evaluations. Tests performed included isolated and functional range of motion data capture, Z-1 waist and hip testing, joint torque testing, CO2 washout testing, fit checks and subject familiarizations, an exploration vehicle aft deck and suitport controls interface evaluation, delta pressure suitport tests including pressurized suit don and doff, and gross mobility and suitport ingress and egress demonstrations in reduced gravity. Lessons learned specific to the Z -1 prototype and to suit testing techniques will be presented.

Ross, Amy J.↗

NASA NTRS2013

Z-1 Prototype Space Suit Testing Summary

The Advanced Space Suit team of the NASA-Johnson Space Center performed a series of test with the Z-1 prototype space suit in 2012. This paper discusses, at a summary level, the tests performed and results from those tests. The purpose of the tests were two-fold: 1) characterize the suit performance so that the data could be used in the downselection of components for the Z-2 Space Suit and 2) develop interfaces with the suitport and exploration vehicles through pressurized suit evaluations. Tests performed included isolated and functional range of motion data capture, Z-1 waist and hip testing, joint torque testing, CO2 washout testing, fit checks and subject familiarizations, an exploration vehicle aft deck and suitport controls interface evaluation, delta pressure suitport tests including pressurized suit don and doff, and gross mobility and suitport ingress and egress demonstrations in reduced gravity. Lessons learned specific to the Z-1 prototype and to suit testing techniques will be presented.

Ross, Amy↗

DOE OSTI2018

NATCARB

The National Carbon Sequestration Database (NATCARB) is a geographic information system (GIS)-based tool for viewing carbon capture, use and storage (CCUS) potential across the United States. Through a graphical user interface, NATCARB displays locations and associated metadata about stationary CO2 sources and potential geologic sinks. Users can access, query and model, analyze, display, and download CO2 storage resource data.

Atlas↗

NASA NTRS1991

The automated Army ROTC Questionnaire (ARQ)

The Reserve Officer Training Corps Cadet Command (ROTCCC) takes applications for its officer training program from college students and Army enlisted personnel worldwide. Each applicant is required to complete a set of application forms prior to acceptance into the ROTC program. These forms are covered by several regulations that govern the eligibility of potential applicants and guide the applicant through the application process. Eligibility criteria changes as Army regulations are periodically revised. Outdated information results in a loss of applications attributable to frustration and error. ROTCCC asked for an inexpensive and reliable way of automating their application process. After reviewing the process, it was determined that an expert system with good end user interface capabilities could be used to solve a large part of the problem. The system captures the knowledge contained within the regulations, enables the quick distribution and implementation of eligibility criteria changes, and distributes the expertise of the admissions personnel to the education centers and colleges. The expert system uses a modified version of CLIPS that was streamlined to make the most efficient use of its capabilities. A user interface with windowing capabilities provides the applicant with a simple and effective way to input his/her personal data.

Young, David L. H.↗

DOE OSTI2020

Oxidation and microstructure of SiC f /SiC composites in moist air up to 1600°C by X‐ray tomographic characterization

Abstract SiC f /SiC composites that possess PyC or BN interface layers were fabricated and then oxidized in moist air at 1000, 1200, 1400, and 1600°C. High‐resolution CT was used for capturing 3D images and quantifying the SiC phase, mesophase, and voids. The oxidation behavior and microstructural evolution of SiC f /SiC with PyC or BN interface are discussed in this study. The microstructure of the SiC f /SiC with a PyC layer was seriously damaged in moist air at high temperature, whereas the BN interface layer enhanced the oxidation resistance of the SiC f /SiC. These results are also confirmed by using XRD, oxidation mass gain, tensile testing, and SEM measurements. The results of the oxidation behavior and microstructural evolution for SiC f /SiC oxidized in dry air are also compared with the results of this study. Comparing the SiC f /SiC with a PyC interface layer, the composite with a BN interface layer oxidized in moist air exhibits a high void growth rate and a low SiO 2 grain growth rate from 1000 to 1600°C. This work will provide guidance for predicting the service life of SiC f /SiC for multiscale damage rate models of materials at a local scale and will also provide guidance on the life service design of SiC f /SiC materials.

Lu, Zilong↗

DOE OSTI2018

Molecularly Mixed Composite Membranes for Advanced Separation Processes

Porous organic cages (POCs) are individual soluble, porous molecules. Additionally, when fabricated into mixed-matrix membranes (MMMs), the soluble POC molecules have the potential to exhibit intimate molecular-level mixing with the polymer matrix. POCs have only recently been incorporated into mixed matrix membrane materials, but this process has not yet resulted in significant improvements of membrane performance. Now, vertex-functionalized amorphous scrambled porous organic cages (ASPOCs) have been utilized as membrane performance enhancers and the amorphous ASPOC mixtures are observed to distribute throughout the matrix without any indication of particle formation or agglomeration, creating unique, molecularly mixed composite membranes. Overall, the molecularly mixed composite membrane provide significant increases in both membrane permeability and selectivity, offering new avenues for creation of membranes with unique properties in industrially relevant separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Combined visualisation of cavitation and vortical structures in a real-size optical diesel injector

A high-speed flow visualisation set-up comprising of combined diffuse backlight illumination (DBI) and schlieren imaging has been developed to illustrate the highly transient, two-phase flow arising in a real-size optical fuel injector. The different illumination nature of the two techniques, diffuse and parallel light respectively, allows for the capturing of refractive-index gradients due to the presence of both interfaces and density gradients within the orifice. Hence, the onset of cavitation and secondary-flow motion within the sac and injector hole can be concurrently visualised. Experiments were conducted utilising a diesel injector fitted with a single-hole transparent tip (ECN spray D) at injection pressures of 700–900 bar and ambient pressures in the range of 1–20 bar. High-speed DBI images obtained at 100,000 fps revealed that the orifice, due to its tapered layout, is mildly cavitating with relatively constant cavity sheets arising mainly in regions of manufacturing imperfections. Nevertheless, schlieren images obtained at the same frame rate demonstrated that a multitude of vortices with short lifetimes arise at different scales in the sac and nozzle regions during the entire duration of the injection cycle but the vortices do not necessarily result in phase change. The magnitude and exact location of coherent vortical structures have a measurable influence on the dynamics of the spray emerging downstream the injector outlet, leading to distinct differences in the variation of its cone angle depending on the injection and ambient pressures examined.

42 ENGINEERING↗

DOE OSTI2021

Analysis of a new multispecies tumor growth model coupling 3D phase-fields with a 1D vascular network

In this study, we present and analyze a mathematical model for tumor growth incorporating ECM erosion, interstitial flow, and the effect of vascular flow and nutrient transport. The model is of phase-field or diffused-interface type in which multiple phases of cell species and other constituents are separated by smooth evolving interfaces. The model involves a mesoscale version of Darcy’s law to capture the flow mechanism in the tissue matrix. Modeling flow and transport processes in the vasculature supplying the healthy and cancerous tissue, one-dimensional (1D) equations are considered. Since the models governing the transport and flow processes are defined together with cell species models on a three-dimensional (3D) domain, we obtain a 3D–1D coupled model.

3D–1D coupled blood flow models↗

DOE OSTI2024

Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces

The electrical double layer (EDL) at metal oxide-electrolyte interfaces critically affects fundamental processes in water splitting, batteries, and corrosion. However, limitations in the microscopic-level understanding of the EDL have been a major bottleneck in controlling these interfacial processes. Herein, we use ab initio-based machine learning potential simulations incorporating long-range electrostatics to unravel the molecular-scale picture of the EDL at the prototypical anatase TiO 2 -electrolyte interface under various pH conditions. Our large-scale simulations, capable of capturing interfacial water dissociation/recombination reactions and electrolytic proton transport, provide unprecedented insights into the detailed structure of the EDL. Moreover, the larger capacitance of the EDL under basic relative to acidic conditions, originating from the higher affinity of the cations for the oxide surface, is found to give rise to distinct charging mechanisms on negative and positive surfaces. Our results are validated by the agreement between the computed EDL capacitance and experimental data.

Chemical physics↗

DOE OSTI2023

GnarlyX: Eulerian multi-material hydrodynamics coupled to equation of state and hyperelastic, plastic constitutive models

GnarlyX is a new hydrocode for direct numerical simulations of the microstructural behavior of high explosives at the mesoscale. We summarize the computational framework for multidimensional, Eulerian multi-material hydrodynamics coupled to EOS and hyperelastic, plastic constitutive models. We present 1D verification tests of multi-material only and combined multimaterial and strength capabilities with comparisons to exact solutions of shock states resulting from an incident shock impacting the material interface of PBX9502 and aluminum. We show that GnarlyX performs well in capturing the resulting shock waves in examining numerical convergence with exact solutions. In later work, we will summarize the thermomechanics and multi-dimensional, parallel computing capabilities in GnarlyX with multi-dimensional verification tests.

42 ENGINEERING↗

NASA NTRS1999

FoilSim: Basic Aerodynamics Software Created

FoilSim is interactive software that simulates the airflow around various shapes of airfoils. The graphical user interface, which looks more like a video game than a learning tool, captures and holds the students interest. The software is a product of NASA Lewis Research Center s Learning Technologies Project, an educational outreach initiative within the High Performance Computing and Communications Program (HPCCP).This airfoil view panel is a simulated view of a wing being tested in a wind tunnel. As students create new wing shapes by moving slider controls that change parameters, the software calculates their lift. FoilSim also displays plots of pressure or airspeed above and below the airfoil surface.

Peterson, Ruth A.↗

NASA NTRS2005

Video Mosaicking for Inspection of Gas Pipelines

A vision system that includes a specially designed video camera and an image-data-processing computer is under development as a prototype of robotic systems for visual inspection of the interior surfaces of pipes and especially of gas pipelines. The system is capable of providing both forward views and mosaicked radial views that can be displayed in real time or after inspection. To avoid the complexities associated with moving parts and to provide simultaneous forward and radial views, the video camera is equipped with a wide-angle (>165 ) fish-eye lens aimed along the axis of a pipe to be inspected. Nine white-light-emitting diodes (LEDs) placed just outside the field of view of the lens (see Figure 1) provide ample diffuse illumination for a high-contrast image of the interior pipe wall. The video camera contains a 2/3-in. (1.7-cm) charge-coupled-device (CCD) photodetector array and functions according to the National Television Standards Committee (NTSC) standard. The video output of the camera is sent to an off-the-shelf video capture board (frame grabber) by use of a peripheral component interconnect (PCI) interface in the computer, which is of the 400-MHz, Pentium II (or equivalent) class. Prior video-mosaicking techniques are applicable to narrow-field-of-view (low-distortion) images of evenly illuminated, relatively flat surfaces viewed along approximately perpendicular lines by cameras that do not rotate and that move approximately parallel to the viewed surfaces. One such technique for real-time creation of mosaic images of the ocean floor involves the use of visual correspondences based on area correlation, during both the acquisition of separate images of adjacent areas and the consolidation (equivalently, integration) of the separate images into a mosaic image, in order to insure that there are no gaps in the mosaic image. The data-processing technique used for mosaicking in the present system also involves area correlation, but with several notable differences: Because the wide-angle lens introduces considerable distortion, the image data must be processed to effectively unwarp the images (see Figure 2). The computer executes special software that includes an unwarping algorithm that takes explicit account of the cylindrical pipe geometry. To reduce the processing time needed for unwarping, parameters of the geometric mapping between the circular view of a fisheye lens and pipe wall are determined in advance from calibration images and compiled into an electronic lookup table. The software incorporates the assumption that the optical axis of the camera is parallel (rather than perpendicular) to the direction of motion of the camera. The software also compensates for the decrease in illumination with distance from the ring of LEDs.

Magruder, Darby↗

DOE OSTI2022

EDAT

SAND2022-13281 O EDAT is a suite of tools for analyzing time-dependent electron densities produced by time-dependent density functional theory (TDDFT) simulations of ion-irradiated materials and surfaces. The code’s key capabilities include various routines to extract the number of electrons emitted from a surface, the energy spectrum of these emitted electrons, and the number of electrons captured by the ion. The code is written in Python and can interface with multiple TDDFT codes. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Kononov, Alina↗

DOE OSTI2025

Carbon nanotube coated metal mesh: Bridging nanoscale and macroscale

A novel hybrid structure has been developed by growing carbon nanotubes (CNTs) on a metal mesh that functions as a literally unlimitedly extendable backbone. This hybrid material structure provides a new approach of extending CNTs’ advantageous properties such as ultrahigh thermal and electrical conductivities, high sensitivity to gases, and distinctive wettability for different liquids with chemical inertness to macroscale—otherwise available only in nano- and microscales. In this feasibility work, CNTs were grown on a Type 316 stainless steel (SS) mesh by self-catalytical chemical vapor deposition (CVD) without the need of an externally added catalyst or catalyst support. For the radially aligned and entangled CNT forest on the SS mesh, the average CNT diameter is around 50 nm, while the length varies from 20 to 25 µm. High-resolution transmission electron microscopy analysis revealed the multiwall structure of the CNTs with >30 rolled-up graphitic sheets. Raman spectra of the CNTs showed a dominant G band, indicating a well-ordered graphitic nanostructure. Being highly hydrophobic with a water contact angle of ∼145° and oleophilic, the CNT-coated SS mesh could be used in fluid separation and organic contaminant removal from water. Moreover, CNTs are recognized for their exceptional thermal conductivity and the CNT-coated mesh offers a supportive structure with directly connected CNTs for efficient heat transfer. Proof of concept has been achieved for the CNT-coated mesh’s potentials as a liquid filter and an thermal interface material (TIM). Specifically, the CNT-coated mesh demonstrated the capability of capturing water from a water-organic mixture with a 100 % efficiency while allowing organic liquids to pass through the filter. Furthermore, when used as a TIM, the CNT-coated mesh reduced the interfacial thermal impedance by >30 %.

Carbon nanotubes (CNTS)↗

DOE OSTI2024

First-Principles Studies of Tritium Species Diffusivity Across the Interface of Nickel-Plated Zircaloy-4

In this study, we will calculate the 3H2 and 3H2O diffusion mechanism in the Ni coated layer and the dominant 3H species dissolution into the Zircaloy-4 getter. We will optimize the Ni/Zr interface and introduce Sn and O impurities. To achieve the objectives, we will perform the investigation by using spin-polarized density functional theory (DFT) methods to capture the effects of Ni magnetic properties on 3H diffusion. We will introduce NiO/Ni(OH) on the Ni side closer to the interface. Then, the 3H diffusion pathways and barriers from Ni side to the zircalory-4 will be explored. We will investigate how NiO/Ni(OH) affects the 3H diffusion across the interface.

Paudel, Hari P.↗

DOE OSTI2019

Foaming Dependence on the Interface Affinities of Surfactant-like Molecules

We have explored the relationship between physical properties and foaming behavior of 30 wt % aqueous monoethanolamine (MEA) solutions with three different surfactant-like additives. The additives included one commercial surfactant, cetyltrimethylammonium bromide (CTAB), and two CO 2 capture catalysts that behave as weak surfactants. The physical properties of interest were the additives’ affinity for the liquid–vapor interface and the viscosity, surface tension, and surface elasticity of the solutions. The physical properties were explored using molecular dynamics simulations as well as experiments. The additives’ affinity for the liquid–vapor interface played a key role in the foaming behavior by affecting the interfacial properties (surface tension and surface elasticity) of the aqueous MEA solutions. The solution containing CTAB showed the largest surface tension depression and the largest surface elasticity and resulted in the largest amount of foaming. The two catalyst solutions had almost similar surface tensions but differed in their elasticity. Here, the catalyst solution with higher surface elasticity showed more foaming due to higher foam stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗

DOE OSTI2025

Multiphysics Meshfree Degradation Modeling of Energy Storage Materials with Kernel Enrichment

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and ultimately diminishing performance and service life. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based meshfree model construction by the reproducing kernel particle method (RKPM) is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. The first kernel enrichment discussed will be the interface modified reproducing kernel (IM-RK) [1, 2], constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The IM-RK is especially useful for areas in which a known discontinuity-type is expected a priori. The second kernel enrichment to be discussed is a neural network-enhanced reproducing kernel (NN-RK) [3, 4], which is introduced to effectively model non-obvious damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RK is additionally used to inform how crack opening and closure in turn affect the electro-chemo-mechanical responses in the material microstructure. Reference: [1] Wang, Y., Baek, J., Tang, Y. et al. "Support vector machine guided reproducing kernel particle method for image-based modeling of microstructures," Comput Mech 73, 907-942 (2024). https://doi.org/10.1007/s00466-023-02394-9. [2] Susuki, K., Allen, J. & Chen, J. S.. "Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method," Engineering with Computers (2024). https://doi.org/10.1007/s00366-024-02016-9. [3] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, 4422-4454 (2022). https://doi.org/10.1002/nme.7040.

25 ENERGY STORAGE↗