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DOE OSTI2024

Data and scripts associated with the manuscript "Estimating soil moisture and salinity response to simulated coastal flooding using time-lapse electrical resistivity and induced polarization monitoring”

This package contains geophysics datasets generated during the simulated ecosystem-flooding experiment – TEMPEST (Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatment). These geophysics data consist of Electrical Resistivity Imaging (ERI) and Induced Polarization (IP) datasets collected to estimate the soil moisture and salinity response to the simulated coastal flooding experiment. In addition to using geophysics datasets to estimate soil moisture and salinity response, petrophysical relationship between the measured resistivity and moisture content and salinity using the multisalinity. This package consists of two folders: “MultiSalinity Experiment” folder and “TEMPEST Experiment and petrophysical conversion” folders. The “MultiSalinity Experiment” folder contains the datasets generated from the multisalinity experiment used to develop the petrophysical reslationship. The “TEMPEST Experiment and petrophysical conversion” folder contains ERI, IP, Ground Penetrating Radar (GPR) and Electromagnetic Induction (EMI) datasets collected during the TEMPEST experiment. This study shows the ability to used geophysical datasets in estimating moisture content and salinity at scale will be useful in calibrating Earth System Models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

From cells to laminate: probing and modeling residual stress evolution in thin silicon photovoltaic modules using synchrotron X-ray micro-diffraction experiments and finite element simulations

Fracture of silicon crystalline solar cells has recently been observed in increasing percentages especially in solar photovoltaic (PV) modules involving thinner silicon solar cells (<200 μm). Many failures due to fracture have been reported from the field because of environmental loading (snow, wind, etc.) as well as mishandling of the solar PV modules (during installation, maintenance, etc.). However, a significantly higher number of failures have also been reported during module encapsulation (lamination) indicating high residual stress in the modules and thus more prone to cell cracking. Here in this paper we report through the use of synchrotron X-ray submicron diffraction coupled with physics-based finite element modeling, the complete residual stress evolution in mono-crystalline silicon solar cells during PV module integration process. For the first time, we unravel the reason for the high stress and cracking of silicon cells near soldered inter-connects. Our experiments revealed a significant increase of residual stress in the silicon cell near the solder joint after lamination. Moreover, our finite element simulations show that this increase of stress during lamination is a result of highly localized bending of the cell near the soldered inter-connects. Further, the synchrotron X-ray submicron diffraction has proven to be a very effective way to quantitatively probe mechanical stress in encapsulated silicon solar cells. Thus, this technique has ultimately enabled these findings leading to the enlightening of the role of soldering and encapsulation processes on the cell residual stress. This model can be further used to suggest methodologies that could lead to lower stress in encapsulated silicon solar cells, which are the subjects of our continued investigations.

14 SOLAR ENERGY↗

NASA NTRS1975

Ion-probe studies of artificially implanted ions in lunar samples

The ion microprobe at the Johnson Space Center was used to study depth profiles of artificially implanted ions in lunar samples. Five polished sections of typical mare basalts (12040 and 12018) were irradiated with nine different elements at two energies and the resulting concentrations were measured as a function of depth in the minerals plagioclase, pyroxene, and ilmenite. These preliminary simulation experiments were undertaken to determine whether the ion probe can be used to measure solar-wind-implanted elements on the surface of lunar rock crystals and soil grains and to study mechanisms for the redistribution. The results obtained so far demonstrate that depth profiles can indeed be measured with the ion probe. From estimated exposure times of mature soil grains and selected vug crystals, it appears possible (if difficult) to detect several solar-wind-implanted elements.

Zinner, E.↗

DOE OSTI2024

Release dynamics of nanodiamonds created by laser-driven shock-compression of polyethylene terephthalate

Laser-driven dynamic compression experiments of plastic materials have found surprisingly fast formation of nanodiamonds (ND) via X-ray probing. This mechanism is relevant for planetary models, but could also open efficient synthesis routes for tailored NDs. We investigate the release mechanics of compressed NDs by molecular dynamics simulation of the isotropic expansion of finite size diamond from different P-T states. Analysing the structural integrity along different release paths via molecular dynamic simulations, we found substantial disintegration rates upon shock release, increasing with the on-Hugnoiot shock temperature. We also find that recrystallization can occur after the expansion and hence during the release, depending on subsequent cooling mechanisms. Our study suggests higher ND recovery rates from off-Hugoniot states, e.g., via double-shocks, due to faster cooling. Laser-driven shock compression experiments of polyethylene terephthalate (PET) samples with in situ X-ray probing at the simulated conditions found diamond signal that persists up to 11 ns after breakout. In the diffraction pattern, we observed peak shifts, which we attribute to thermal expansion of the NDs and thus a total release of pressure, which indicates the stability of the released NDs.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Testing for X-Ray–SZ Differences and Redshift Evolution in the X-Ray Morphology of Galaxy Clusters

We present a quantitative study of the X-ray morphology of galaxy clusters, as a function of their detection method and redshift. We analyze two separate samples of galaxy clusters: a sample of 36 clusters at 0.35<z<0.9 selected in the X-ray with the ROSAT PSPC 400 deg{sup 2} survey, and a sample of 90 clusters at 0.25<z<1.2 selected via the Sunyaev–Zel’dovich (SZ) effect with the South Pole Telescope. Clusters from both samples have similar-quality Chandra observations, which allow us to quantify their X-ray morphologies via two distinct methods: centroid shifts (w) and photon asymmetry (A{sub phot}). The latter technique provides nearly unbiased morphology estimates for clusters spanning a broad range of redshift and data quality. We further compare the X-ray morphologies of X-ray- and SZ-selected clusters with those of simulated clusters. We do not find a statistically significant difference in the measured X-ray morphology of X-ray and SZ-selected clusters over the redshift range probed by these samples, suggesting that the two are probing similar populations of clusters. We find that the X-ray morphologies of simulated clusters are statistically indistinguishable from those of X-ray- or SZ-selected clusters, implying that the most important physics for dictating the large-scale gas morphology (outside of the core) is well-approximated in these simulations. Finally, we find no statistically significant redshift evolution in the X-ray morphology (both for observed and simulated clusters), over the range of z∼0.3 to z∼1, seemingly in contradiction with the redshift-dependent halo merger rate predicted by simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2012

Antenna Measurements: Test & Analysis of the Radiated Emissions from the NASA/Orion Spacecraft - Parachute System Simulator

For future NASA Manned Space Exploration of the Moon and Mars, a blunt body capsule, called the Orion Crew Exploration Vehicle (CEV), composed of a Crew Module (CM) and a Service Module (SM), with a parachute decent assembly is planned for reentry back to Earth. A Capsule Parachute Assembly System (CPAS) is being developed for preliminary parachute drop tests at the Yuma Proving Ground (YPG) to simulate high-speed reentry to Earth from beyond Low-Earth-Orbit (LEO) and to provide measurements of landing parameters and parachute loads. The avionics systems on CPAS also provide mission critical firing events to deploy, reef, and release the parachutes in three stages (extraction, drogues, mains) using mortars and pressure cartridge assemblies. In addition, a Mid-Air Delivery System (MDS) is used to separate the capsule from the sled that is used to eject the capsule from the back of the drop plane. Also, high-speed and high-definition cameras in a Video Camera System (VCS) are used to film the drop plane extraction and parachute landing events. To verify Electromagnetic Compatibility (EMC) of the CPAS system from unintentional radiation, Electromagnetic Interference (EMI) measurements are being made inside a semi-anechoic chamber at NASA/JSC at 1m from the electronic components of the CPAS system. In addition, EMI measurements of the integrated CPAS system are being made inside a hanger at YPG. These near-field B-Dot probe measurements on the surface of a parachute simulator (DART) are being extrapolated outward to the 1m standard distance for comparison to the MIL-STD radiated emissions limit.

Norgard, John D.↗

DOE OSTI2019

The Origin of Chemical Elements: Connecting Laboratory Nuclear Astrophysics with Astronomical Observations through Nucleosynthesis Modeling

Nuclear astrophysics is a field at the frontier of nuclear science which continues to enjoy significant progress and exciting prospects for the future. It addresses the fundamental question of where and how the chemical elements are made. Except for hydrogen and helium, all other chemical elements are made either in stars or in cosmic explosions such as supernovae or neutron star mergers. To understand the formation of elements we need to understand the relevant nuclear physics processes that govern the interaction between nuclei. We need to understand the conditions in the star or the explosion under which these nuclear processes take place. And we need to understand how individual events of element formation contribute to the overall chemical enrichment of our Galaxy over time. Experimental facilities allow for terrestrial experiments on the nuclear physics governing the element synthesis. Earth-based and space-based telescopes probe the Galaxy around us and provide information about the conditions in stars and supernovae, and about the chemical element enrichment of these different environments. Numerical simulations of stars, supernovae, and other astrophysical phenomena allow us to probe the conditions of extreme densities and temperatures required for element synthesis. Nucleosynthesis research is ideally posed to integrate advances from all three of these areas and advance our understanding of how and where elements are made. Nucleosynthesis research provides theory support for experiments and observations. And it makes predictions that can be tested in nuclear physics experiments and astronomical observations. The goals of this award were in three main areas: 1. Develop and implement an effective core-collapse supernova model that is computationally efficient and that captures the relevant physics for the scientific questions of interest 2. Advance our understanding of the synthesis of the lightest heavy elements 3. Increase the realism of supernova nucleosynthesis and determine its dependence on the properties of the exploding star As the projects progressed, an additional focus was added to this list: 1. Study the explosion properties and the signals from the most massive stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRSDate not supplied

Modification of Mach 6 Freestream Flow by Pitot Probe Bow Shock as Measured by Line FLDI and SAFS

Measurements of the flow in front of flat-face Pitot probes in NASA Langley ResearchCenter’s 20-Inch Mach 6 Air Tunnel were made using a 35-point line focused laser differentialinterferometer (FLDI), a two-point FLDI, and a self-aligned focusing schlieren system. Thesesystems were used to make measurements of flow unsteadiness between the bow shock andPitot probe face, while also probing the freestream region just upstream of the bow shock.Shock standoff distances from the non-intrusive measurements match closely with analyticalsolutions using the probe face diameter. Acoustic wave angles and velocities in the freestreamcompare favorably with DNS simulations of a Mach 6 freestream flow, and wave velocities in thepost-shock region slow as they approach the probe face. Peak frequencies in the post-shockregion as measured by FLDI compare favorably to the estimates computed from the shockstandoff distance for most probe diameters. With increasing unit Reynolds number, fluctuationintensities in the post-shock region were attenuated below the intensities of the freestream, witha spectral, spatial, and probe size dependence. Pitot probe power spectral density estimatesare presented from the test campaign, which can be compared with FLDI and SAFS data toevaluate the applicability of the transfer functions derived from computational simulations.

Joshua M Weisberger↗

DOE OSTI2021

A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids

In this work, we present results of a multiscale simulation study involving coarse-graining and reverse-mapping steps probing at an atomistic resolution the influence of morphology on ion transport in block copolymer polymeric ionic liquids. We provide a detailed description of the multiscale simulation methodology and then describe the results in the context of four microphase-separated morphologies: two lamella systems, a cylinder, and a gyroid morphology. For the framework adopted in this study (in which the total number of ions was maintained fixed), morphology had little influence on the fraction of ions segregating to the interface and the coordination and hopping characteristics of such interfacially present ions. Such results manifested in anion mobilities being insensitive to the morphology once the dimensionality of the morphology was accounted for. Overall, our results are consistent with the hypothesis that the mobility of ions in such microphase-separated morphologies, after accounting for the dimensionality effects, can be roughly correlated to a linear superposition based on the fraction of bulk anions, which possess mobilities unperturbed from their values in the conducting homopolymers, and the interfacial anions, which exhibit much lower mobilities.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Use of CFD in the Design of the 10- by 10-Foot Supersonic Wind Tunnel Characterization Array

At the 10- by 10-Foot Supersonic Wind Tunnel at the NASA Glenn Research Center, a future full test section characterization generated an ideal opportunity to design and build new characterization hardware to improve the understanding of the flow field, including flow quality, uniformity, and uncertainty in primary variables of interest. An array of flow sensing probes, referred to as the Characterization Array, was designed and built to replace 1960’s-era test section characterization hardware. Many references exist to guide wind tunnel characterization practitioners in the design of new hardware to properly measure various aspects of the flow within their wind tunnel facilities. Although reliable sources of information, these references tend to be over 30 years old and are not exhaustive. In scenarios where design decisions needed to be validated, computational simulations of the flow field around the characterization hardware were used. Decisions regarding probe location, probe spacing, and performance of various probes were justified using computational fluid dynamic simulations and rules-of-thumb from the legacy resources available in literature. This paper is intended to serve as an example of the benefits from integrating CFD into the design of wind tunnel hardware, particularly hardware for wind tunnel characterization.

CFD↗

DOE OSTI2018

Sesame-style decomposition of KS-DFT molecular dynamics for direct interrogation of nuclear models

A common paradigm used in the construction of equations of state is to decompose the thermodynamics into a superposition of three terms: a static-lattice cold curve, a contribution from the thermal motion of the nuclei, and a contribution from the thermal excitation of the electrons. While statistical mechanical models for crystals provide tractable framework for the nuclear contribution in the solid phase, much less is understood about the nuclear contribution above the % melt temperature $(C^{(nuc)}_ν≈3R)$ and how it should transition to the high-temperature limit $(C^{(nuc)}_ν\sim\frac{3}{2}R)$. Here, we describe an algorithm for extracting both the thermal nuclear and thermal electronic contributions from quantum molecular dynamics (QMD) simulations. We then use the VASP QMD package to probe thermal nuclear behavior of liquid aluminum at normal density to compare the results to semi-empirical models – the Johnson generic model, the Chisolm high-temperature liquid model, and the CRIS model. The thermal electronic energy is also calculated from the VASP results and compared to the Kohn-Sham calculations from QE-DFT simulations, Green’s function average atom calculations, and the Thomas-Fermi atomic model.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRSDate not supplied

Use of CFD in the Design of the 10- by 10-Foot Supersonic Wind Tunnel Characterization Array

CFD↗

DOE OSTI2018

Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions

The phase diagram of water at extreme conditions plays a critical role in Earth and planetary science, yet remains poorly understood. Here we report a first-principles investigation of the liquid at high temperature, between 11 GPa and 20 GPa—a region where numerous controversial results have been reported over the past three decades. Our results are consistent with the recent estimates of the water melting line below 1,000 K and show that on the 1,000-K isotherm the liquid is rapidly dissociating and recombining through a bimolecular mechanism. We found that short-lived ionic species act as charge carriers, giving rise to an ionic conductivity that at 11 GPa and 20 GPa is six and seven orders of magnitude larger, respectively, than at ambient conditions. Conductivity calculations were performed entirely from first principles, with no a priori assumptions on the nature of charge carriers. Despite frequent dissociative events, we observed that hydrogen bonding persists at high pressure, up to at least 20 GPa. Our computed Raman spectra, which are in excellent agreement with experiment, show no distinctive signatures of the hydronium and hydroxide ions present in our simulations. Instead, we found that infrared spectra are sensitive probes of molecular dissociation, exhibiting a broad band below the OH stretching mode ascribable to vibrations of complex ions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Overview of the LANL Multi-Probe Radiography Project [Slides]

Future radiographic facilities for the U.S. defense program will be required to provide more information as simulation codes improve in both physics’ fidelity and resolution. A possible approach is to use more types of probe beams in addition to, or instead of X-rays, generated by 20-MeV electron accelerators from a small number of directions. High power short-pulse laser systems can generate beams of protons, neutrons and electrons, as well as X-rays. The cost of these systems is falling rapidly. So, it can be imagined that deploying multiple short-pulse lasers along with other, more traditional probes, will become feasible. In this project, we are following three paths to determine if such an approach will succeed for cm-scale objects. The first is an experimental one to determine if the presence of multiple short-pulse probes cause interference with each other, especially while radiographing dynamic objects. The second leg of this project is to determine if having multiple types of probes really does give more information on composition. Finally, an overall assessment of the viability of this approach will be made. Examples from recent experiments at the Omega EP laser will be presented. The initial approach to evaluating radiographs with multiple probes using the Bayesian Inference Engine (BIE) also will be given.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Influence of surface relaxation on solute atoms positioning within atom probe tomography reconstructions

Highlights: • APT measurement of Al/Cu alloy is simulated with a combined electrostatics and molecular dynamics (MD) approach. • Results show segregation of dilute Cu at [111] poles in correspondence to experimental measurements. • No temperature is involved. The effect originates in both disparate evaporation field and bond-energies in the alloy. While thermal or field-induced surface migration has been invoked often in past literature to rationalize the experimental observations of solute and impurity atoms segregation to specific poles and zones lines in atom probe tomography (APT) reconstructions, it does not satisfactorily explain all experimental results. Using a combined finite-element and molecular dynamics simulation approach that models the field evaporation process from mechanically relaxed emitter structures, we show that an additional mechanism, athermal relaxation, can also drive significant solute migration. The mechanism is illustrated for Cu in solid solution in Al, which exhibits segregation of Cu to 111 poles and along [110] zone lines in reconstructed APT data. The higher bonding energy of Cu atoms on the surface, confirmed using density-functional theory calculations, causes longer retention on the surface and preferential evaporation of neighboring Al atoms with subsequent athermal relaxation of Cu into higher-neighbor-count sites left vacant by evaporating Al neighbors. This in turn results in barrier-free long-range migration of the Cu atoms by a series of relaxation events that follow the receding terrace ledges towards high-neighbor count poles and zone lines. This mechanism fundamentally limits spatial resolution in the limit of zero temperature.

36 MATERIALS SCIENCE↗

NASA NTRS1975

The electrical performance of Ag Zn batteries for the Venus multi-probe mission

An evaluation of 5 Ah and 21 Ah Silver-Zinc batteries was made to determine their suitability to meet the energy storage requirements of the bus vehicle, 3 small probes and large probe for the Venus multi-probe mission. The evaluation included a 4 Ah battery for the small probe, a 21 Ah battery for the large probe, one battery of each size for the bus vehicle power, a periodic cycling test on each size battery and a wet stand test of charged and discharged cells of both cell designs. The study on the probe batteries and bus vehicle batteries included both electrical and thermal simulation for the entire mission. The effects on silver migration and zinc penetration of the cellophane separators caused by the various test parameters were determined by visual and X-ray fluorescence analysis. The 5 Ah batteries supported the power requirements for the bus vehicle and small probe. The 21 Ah large probe battery supplied the required mission power. Both probe batteries delivered in excess of 132 percent of rated capacity at the completion of the mission simulation.

Palandati, C.↗

NASA NTRS2003

Probing Gravitational Sensitivity in Biological Systems Using Magnetic Body Forces

At Brown University, we are developing the use of magnetic body forces as a means to simulate variable gravity body forces on biological systems. This tool promises new means to probe gravi-sensing and the gravi-response of biological systems. It also has the potential as a technique for screening future systems for space flight experiments.

Guevorkian, Karine↗

DOE OSTI2023

Numerical discreteness errors in multispecies cosmological N -body simulations

ABSTRACT We present a detailed analysis of numerical discreteness errors in two-species, gravity-only, cosmological simulations using the density power spectrum as a diagnostic probe. In a simple set-up where both species are initialized with the same total matter transfer function, biased growth of power forms on small scales when the solver force resolution is finer than the mean interparticle separation. The artificial bias is more severe when individual density and velocity transfer functions are applied. In particular, significant large-scale offsets in power are measured between simulations with conventional offset grid initial conditions when compared against converged high-resolution results where the force resolution scale is matched to the interparticle separation. These offsets persist even when the cosmology is chosen so that the two particle species have the same mass, indicating that the error is sourced from discreteness in the total matter field as opposed to unequal particle mass. We further investigate two mitigation strategies to address discreteness errors: the frozen potential method and softened interspecies short-range forces. The former evolves particles under the approximately ‘frozen’ total matter potential in linear theory at early times, while the latter filters cross-species gravitational interactions on small scales in low-density regions. By modelling closer to the continuum limit, both mitigation strategies demonstrate considerable reductions in large-scale power spectrum offsets.

79 ASTRONOMY AND ASTROPHYSICS↗