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Advancement of Entry System Modeling to Support Exploration of Giant Planets

This paper describes NASA’s efforts to advance entry system modeling and simulation capabilities to support future exploration of Giant planets. The Giant planets are key destinations of interest to the planetary science community for their potential to provide insight into the formation and evolution of our Solar System, as well as extrasolar planetary systems. To date, the Galileo atmospheric probe is the only purpose-built entry probe to a Giant planet. Post-flight analysis of Galileo’s performance showed that there was significant recession of the thermal protection system (TPS), well beyond what was anticipated on the flank, and this was due in part to insufficiently accurate capability for estimating the flight environment and TPS response. While Galileo ultimately survived its flight, the example serves to highlight the great challenge of designing successful missions for environments that are poorly understood or where models have not yet been validated. An important means to reduce mission risks is the incorporation of physics-based modeling with well-quantified uncertainties. The emphasis on physics-based modeling – in contrast to empirically-driven models – is motivated by the fact that it is impossible to completely replicate entry environments through ground tests and, therefore, extrapolation to the flight environment is required. Basing analysis in fundamental physics removes the bias of ground test limitations, though one must then be careful to properly characterize model inputs, simplifying assumptions, and the limits wherein the model is valid. NASA’s Entry Systems Modeling (ESM) Project is tasked with investigating such considerations for planetary science missions across the Solar System, and in recent years has begun to do so for Giant planets. The most distinctive features of the Giant planets, from an entry system perspective, are the atmospheres composed primarily of hydrogen and helium. The entry velocities of proposed missions are generally very large and can therefore be expected to result in significant convective and radiative heating generated by the vehicle’s shock layer. Yet thermochemical behavior of the hydrogen-helium system is not well understood under such conditions. The ESM project is leading efforts to develop accurate thermochemical databases based on state-of-the-art measurements in the Electric Arc Shock Tube and detailed computational chemistry. The large heat fluxes anticipated by missions has driven interest in new TPS materials, in particular woven materials, which may be enabling but have never been flown before. Consequently, multiscale models are in development to describe properties and performance of the materials from micro- to system-scale. The goal is to not only provide accurate thermal response but also to inform thermostructural reliability predictions for extreme entries. Additionally, new computational models have been developed to evaluate performance of non-destructive evaluation techniques which are vital to establishing acceptance of systems to be free of manufacturing faults like material cracking, voids, and debonding. Finally, in the area of guidance and control, aerocapture has been shown conceptually to provide a number of mission benefits, including reducing transit time and increasing payload fraction. The ESM project is building a launch-to-landing trajectory simulation capability to enable detailed studies of aerocapture maneuvers in the context of Giant planets missions. The final presentation and paper will describe each of these topics in detail, including discussion of specific gaps and the technical approach to solving them. In addition, the final paper will briefly discuss ongoing coordination between ESM project work and an ESA-funded technology development activity comprised of validation testing in the Oxford T6, IRS PWK and IST ESTHER tunnels, as well as state-to-state modeling of the shock layer to better represent non-Boltzmann energy distributions leading to non-equilibrium radiation.

Entry systems↗

DOE OSTI2015

Efficient nanorod-based amorphous silicon solar cells with advanced light trapping

We present a simple, low-cost, and scalable approach for the fabrication of efficient nanorod-based solar cells. Templates with arrays of self-assembled ZnO nanorods with tunable morphology are synthesized by chemical bath deposition using a low process temperature at 80 °C. The nanorod templates are conformally coated with hydrogenated amorphous silicon light absorber layers of 100 nm and 200 nm thickness. An initial efficiency of up to 9.0% is achieved for the optimized design. External quantum efficiency measurements on the nanorod cells show a substantial photocurrent enhancement both in the red and the blue parts of the solar spectrum. Key insights in the light trapping mechanisms in these arrays are obtained via a combination of three-dimensional finite-difference time-domain simulations, optical absorption, and external quantum efficiency measurements. Front surface patterns enhance the light incoupling in the blue, while rear side patterns lead to enhanced light trapping in the red. The red response in the nanorod cells is limited by absorption in the patterned Ag back contact. With these findings, we develop and experimentally realize a further advanced design with patterned front and back sides while keeping the Ag reflector flat, showing significantly enhanced scattering from the back reflector with reduced parasitic absorption in the Ag and thus higher photocurrent generation. Many of the findings in this work can serve to provide insights for further optimization of nanostructures for thin-film solar cells in a broad range of materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Switching behaviors of graphene-boron nitride nanotube heterojunctions

High electron mobility of graphene has enabled their application in high-frequency analogue devices but their gapless nature has hindered their use in digital switches. In contrast, the structural analogous, h-BN sheets and BN nanotubes (BNNTs) are wide band gap insulators. Here we show that the growth of electrically insulating BNNTs on graphene can enable the use of graphene as effective digital switches. These graphene-BNNT heterojunctions were characterized at room temperature by four-probe scanning tunneling microscopy (4-probe STM) under real-time monitoring of scanning electron microscopy (SEM). A switching ratio as high as 105 at a turn-on voltage as low as 0.5 V were recorded. Simulation by density functional theory (DFT) suggests that mismatch of the density of states (DOS) is responsible for these novel switching behaviors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

Time-of-flight neutron spectrum unfolding for mixed-oxide nuclear fuel and plutonium metal using a dual-particle imager

A dual-particle imager with sensitivity to both neutrons and photons has been developed for the detection of special nuclear material. This system has the capability to provide spectral information on detected sources that is useful for safeguard applications. In nuclear facilities with high photon background rates, neutron detection can aid in identification and verification capabilities. The dual-particle imager creates a reconstructed neutron spectrum by correlating neutron counts in pairs of liquid scintillators. The reconstructed spectrum, a combination of energy deposited and time-of-flight, contains resolution effects that blur the true, emitted source-spectrum. To reduce the impact of resolution effects, the reconstructed spectrum can be unfolded to create an estimated source spectrum. A statistical technique, maximum-likelihood expectation-maximization, has been shown to produce an unfolded result for Cf-252 and Am-Be. This technique requires a system response-matrix that contains reconstructed spectra for single neutron energies. Since measuring mono-energetic neutrons is difficult, the system-response-matrix is simulated. Monte Carlo modeling with MCNPX-PoliMi has been show to produce an accurate system response. This work expands on previous neutron unfolding results by showing results for mixed-oxide fuel and plutonium metal measured with the dual-particle imager. Furthermore these results also demonstrate the ability of the dual-particle imager to discrimination between spontaneous fission neutrons and (α,n) reaction neutrons.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared

We use density functional theory to predict and evaluate 10 novel covalent organic frameworks (COFs), labeled (X{sub 4}Y)(BDC){sub 3}, (X = C/Si; Y = C, Si, Ge, Sn, and Pb), with topology based on metal organic framework isoreticular metal-organic framework (IRMOF-1), but with new elements substituted for the corner atoms. We show that these new materials are stable structures using frequency calculations. For two structures, (C{sub 4}C and Si{sub 4}C) molecular dynamics simulations were performed to demonstrate stability of the systems up to 600 K for 10 ps. This demonstrates the remarkable stability of these systems, some of which may be experimentally accessible. For the C{sub 4}C material, we also explored the stability of isolated corners and linkers and vacuum and started to build the structure from these pieces. We discuss the equilibrium lattice parameters, formation enthalpies, electronic structures, chemical bonding, and mechanical and optical properties. The predicted bulk moduli of these COFs range from 18.9 to 23.9 GPa, larger than that of IRMOF-1 (ca. 15.4 GPa), and larger than many existing 3D COF materials. The band gaps range from 1.5 to 2.1 eV, corresponding to 600–830 nm wavelength (orange through near infrared). The negative values of the formation enthalpy suggest that they are stable and should be experimentally accessible under suitable conditions. Seven materials distort the crystal structure to a lower space group symmetry Fm-3, while three materials maintain the original Fm-3m space group symmetry. All of the new materials are highly luminescent. We hope that this work will inspire efforts for experimental synthesis of these new materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Utilizing HYSPLIT for Emergency Response Modeling at SRS

At SRS, emergency responders use a variety of tools to detect, track, and mitigate hazardous material releases into the atmosphere. Two models currently used at SRS are Puff-Plume and the Lagrangian Particle Dispersion Model (LPDM), a Gaussian and Lagrangian model, respectively. A decision has been made to replace LPDM with the more widely-supported Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) model for evaluating inhalation and ingestion doses following a release. HYSPLIT is designed to compute complex dispersion and deposition simulation To achieve the implementation of HYSPLIT, we have developed a preliminary UI framework that will allow HYSPLIT to be run on ATG computers without the need for active network connections, thus avoiding the loss of capabilities in the event of a network outage during an emergency.

Earley, Ian↗

DOE OSTI2018

Effect of peak stress and tensile strain-rate on spall in tantalum

Materials subjected to dynamic environments experience a complex and wide range of stress, strain, and strain-rate conditions. To have confidence in material models, an accurate, predictive capability is required. In this study, we present a series of flyer-plate impact tests on well characterized, high purity tantalum. The shock-waves generated at impact release from the free-surfaces, reflect, and interact to produce incipient spall fracture. By varying the flyer-plate material and impact velocity, both the peak stress and the strain-rate in the samples were controlled independently. Velocimetry was used on the rear free-surface of the samples to measure the shock-response and the spall strength. While this measurement provided the same spall strength for all cases, at approximately 5.1 GPa, when the samples were sectioned during post-mortem, the quantity and distribution of internal damage was markedly different. For the high-strain rate cases, voids remained small and isolated, whereas in the lower strain-rate experiments, the spall damage was far more localized, with a well-defined continuous spall plane. With the use of hydrocode simulations, this was discovered to result from how the different release rates affect the interaction volume inside the sample. Here, these results highlight the importance of careful sample recovery, and the risks of relying solely on free-surface velocity measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2016

A microstructure-guided constitutive modeling approach for random heterogeneous materials: Application to structural binders

This paper presents a microstructure-guided modeling approach to predict the effective elastic response of heterogeneous materials, and demonstrates its application toward two highly heterogeneous, uncon- ventional structural binders, i.e., iron carbonate and fly ash geopolymer. Microstructural information from synchrotron X-ray tomography (XRT) and intrinsic elastic properties of component solid phases from statistical nanoindentation are used as the primary inputs. The virtual periodic 3D microstructure reconstructed using XRT, along with periodic boundary conditions is used as a basis for strain- controlled numerical simulation scheme in the linear elastic range to predict the elastic modulus as well as the stresses in the microstructural phases. The elastic modulus of the composite material predicted from the microstructure-based constitutive modeling approach correlates very well with experimental measurements for both the materials considered. This technique efficiently links the microstructure to mechanical properties of interest and helps develop material design guidelines for novel heterogeneous composites

36 MATERIALS SCIENCE↗

DOE OSTI2024

Bayesian Conavigation: Dynamic Designing of the Material Digital Twins via Active Learning

Scientific advancement is universally based on the dynamic interplay between theoretical insights, modeling, and experimental discoveries. However, this feedback loop is often slow, including delayed community interactions and the gradual integration of experimental data into theoretical frameworks. This challenge is particularly exacerbated in domains dealing with high-dimensional object spaces, such as molecules and complex microstructures. Hence, the integration of theory within automated and autonomous experimental setups, or theory in the loop-automated experiment, is emerging as a crucial objective for accelerating scientific research. The critical aspect is to use not only theory but also on-the-fly theory updates during the experiment. Furthermore, we introduce a method for integrating theory into the loop through Bayesian conavigation of theoretical model space and experimentation. Our approach leverages the concurrent development of surrogate models for both simulation and experimental domains at the rates determined by latencies and costs of experiments and computation, alongside the adjustment of control parameters within theoretical models to minimize epistemic uncertainty over the experimental object spaces. This methodology facilitates the creation of digital twins of material structures, encompassing both the surrogate model of behavior that includes the correlative part and the theoretical model itself. While being demonstrated here within the context of functional responses in ferroelectric materials, our approach holds promise for broader applications, such as the exploration of optical properties in nanoclusters, microstructure-dependent properties in complex materials, and properties of molecular systems.

Microscopy↗

DOE OSTI2014

High temperature dielectric relaxation anomaly of Y³⁺ and Mn²⁺ doped barium strontium titanate ceramics

Relaxation like dielectric anomaly is observed in Y³⁺ and Mn²⁺ doped barium strontium titanate ceramics when the temperature is over 450 K. Apart from the conventional dielectric relaxation analysis method with Debye or modified Debye equations, which is hard to give exact temperature dependence of the relaxation process, dielectric response in the form of complex impedance, assisted with Cole-Cole impedance model corrected equivalent circuits, is adopted to solve this problem and chase the polarization mechanism in this paper. Through this method, an excellent description to temperature dependence of the dielectric relaxation anomaly and its dominated factors are achieved. Further analysis reveals that the exponential decay of the Cole distribution parameter n with temperature is confirmed to be induced by the microscopic lattice distortion due to ions doping and the interaction between the defects. At last, a clear sight to polarization mechanism containing both the intrinsic dipolar polarization and extrinsic distributed oxygen vacancies hopping response under different temperature is obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

The importance of band tail recombination on current collection and open-circuit voltage in CZTSSe solar cells

Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) solar cells typically exhibit high short-circuit current density (J{sub sc}), but have reduced cell efficiencies relative to other thin film technologies due to a deficit in the open-circuit voltage (V{sub oc}), which prevent these devices from becoming commercially competitive. Recent research has attributed the low V{sub oc} in CZTSSe devices to small scale disorder that creates band tail states within the absorber band gap, but the physical processes responsible for this V{sub oc} reduction have not been elucidated. In this paper, we show that carrier recombination through non-mobile band tail states has a strong voltage dependence and is a significant performance-limiting factor, and including these effects in simulation allows us to simultaneously explain the V{sub oc} deficit, reduced fill factor, and voltage-dependent quantum efficiency with a self-consistent set of material parameters. Comparisons of numerical simulations to measured data show that reasonable values for the band tail parameters (characteristic energy, capture rate) can account for the observed low V{sub oc}, high J{sub sc}, and voltage dependent collection efficiency. These results provide additional evidence that the presence of band tail states accounts for the low efficiencies of CZTSSe solar cells and further demonstrates that recombination through non-mobile band tail states is the dominant efficiency limiting mechanism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Coarse graining atomistic simulations of plastically deforming amorphous solids

The primary mode of failure in disordered solids results from the formation and persistence of highly localized regions of large plastic strains known as shear bands. Continuum-level field theories capable of predicting this mechanical response rely upon an accurate representation of the initial and evolving states of the amorphous structure. We perform molecular dynamics simulations of a metallic glass and propose a methodology for coarse graining discrete, atomistic quantities, such as the potential energies of the elemental constituents. A strain criterion is established and used to distinguish the coarse-grained degrees-of-freedom inside the emerging shear band from those of the surrounding material. A signal-to-noise ratio provides a means of evaluating the strength of the signal of the shear band as a function of the coarse graining. Finally, we investigate the effect of different coarse graining length scales by comparing a two-dimensional, numerical implementation of the effective-temperature description in the shear transformation zone (STZ) theory with direct molecular dynamics simulations. These comparisons indicate the coarse graining length scale has a lower bound, above which there is a high level of agreement between the atomistics and the STZ theory, and below which the concept of effective temperature breaks down.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Optimizing Discharge Capacity of Li-O 2 Batteries by Design of Air-Electrode Porous Structure: Multifidelity Modeling and Optimization

We develop a new mathematical framework to study the optimal design of air electrode microstructures for lithium-oxygen (Li-O2) batteries. It can eectively reduce the number of expensive experiments for testing dierent air-electrodes, thereby minimizing the cost in the design of Li-O2 batteries. The design parameters to characterize an air-electrode microstructure include the porosity, surface-to-volume ratio, and parameters associated with the pore-size distribution. A surrogate model (also known as response surface) for discharge capacity is rst constructed as a function of these design parameters. The surrogate model is accurate and easy to evaluate such that an optimization can be performed based on it. In particular, a Gaussian process regression method, co-kriging, is employed due to its accuracy and eciency in predicting high-dimensional responses from a combination of multidelity data. Specically, a small amount of data from high-delity simulations are combined with a large number of data obtained from computationally ecient low-delity simulations. The high-delity simulation is based on a multiscale modeling approach that couples the microscale (pore-scale) and macroscale (device-scale) models. Whereas, the low-delity simulation is based on an empirical macroscale model. The constructed response surface provides quantitative understanding and prediction about how air electrode microstructures aect the discharge performance of Li-O2 batteries. The succeeding sensitivity analysis via Sobol indices and optimization via genetic algorithm ultimately oer a reliable guidance on the optimal design of air electrode microstructures. The proposed mathematical framework can be generalized to investigate other new energy storage techniques and materials.

25 ENERGY STORAGE↗

DOE OSTI2016

Towards an IMEX Monolithic ALE Method with Integrated UQ for Multiphysics Shock-hydro

A number of critical science, engineering and advanced technology applications require predictive analysis of complex shock-hydrodynamics of fluid/solid materials with possible electromagnetic interaction. The physical mechanisms include wave-phenomena, material-transport, diffusion, chemical reactions, and electromagnetics. The highly nonlinear multiple-time and length-scale response of these mechanisms include discontinuities formed from shocks, contact surfaces, and complex tabular equations-of-state (EOS). Current dominant computational solution strategies use ad-hoc combinations of operator- splitting, semi-implicit, and explicit time-integration methods and decoupled nonlinear-solvers. While these approaches have enabled progress in forward simulation, the inherited mathematical structure has not provided stability, accuracy and efficiency to resolve all the dynamical time-scales of interest, nor has it enabled integrated fast sensitivity analysis and uncertainty quantification (UQ). This draft report describes initial progress towards developing a new multiphysics shock-hydro capability that is intended to be more robust, mathematically well-structured and can readily be combined with advanced higher-order implicit/explicit (IMEX) time integration and efficient adjoint-enhanced uncertainty quantification (UQ) techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2002

Probabilistic Study of Fluid Structure Interaction

A combustor liner was computationally simulated and probabilistically evaluated in view of the several uncertainties in the aerodynamic, structural, material and thermal variables that govern the combustor liner. The interconnection between the computational fluid dynamics code and the finite element structural analysis codes was necessary to couple the thermal profiles with structural design. The stresses and their variations were evaluated at critical points on the liner. Cumulative distribution functions and sensitivity factors were computed for stress responses due to the aerodynamic, mechanical and thermal random variables. It was observed that the inlet and exit temperatures have a lot of influence on the hoop stress. For prescribed values of inlet and exit temperatures, the Reynolds number of the flow, coefficient of thermal expansion, gas emissivity and absorptivity and thermal conductivity of the material have about the same impact on the hoop stress. These results can be used to quickly identify the most critical design variables in order to optimize the design and make it cost effective.

Gorla, Rama S. R.↗

NASA NTRS2004

Fluid Structure Interaction in a Turbine Blade

An unsteady, three dimensional Navier-Stokes solution in rotating frame formulation for turbomachinery applications is presented. Casting the governing equations in a rotating frame enabled the freezing of grid motion and resulted in substantial savings in computer time. The turbine blade was computationally simulated and probabilistically evaluated in view of several uncertainties in the aerodynamic, structural, material and thermal variables that govern the turbine blade. The interconnection between the computational fluid dynamics code and finite element structural analysis code was necessary to couple the thermal profiles with the structural design. The stresses and their variations were evaluated at critical points on the Turbine blade. Cumulative distribution functions and sensitivity factors were computed for stress responses due to aerodynamic, geometric, mechanical and thermal random variables.

Gorla, Rama S. R.↗

NASA NTRS2015

Mechanical Properties and Real-Time Damage Evaluations of Environmental Barrier Coated SiC/SiC CMCs Subjected to Tensile Loading Under Thermal Gradients

SiC/SiC ceramic matrix composites (CMCs) require new state-of-the art environmental barrier coatings (EBCs) to withstand increased temperature requirements and high velocity combustion corrosive combustion gasses. The present work compares the response of coated and uncoated SiC/SiC CMC substrates subjected to simulated engine environments followed by high temperature mechanical testing to asses retained properties and damage mechanisms. Our focus is to explore the capabilities of electrical resistance (ER) measurements as an NDE technique for testing of retained properties under combined high heat-flux and mechanical loading conditions. Furthermore, Acoustic Emission (AE) measurements and Digital Image Correlation (DIC) were performed to determine material damage onset and accumulation.

Ceramic matrix composites↗

DOE OSTI2013

Hybrid Monte Carlo/Deterministic Methods for Accelerating Active Interrogation Modeling

The potential for smuggling special nuclear material (SNM) into the United States is a major concern to homeland security, so federal agencies are investigating a variety of preventive measures, including detection and interdiction of SNM during transport. One approach for SNM detection, called active interrogation, uses a radiation source, such as a beam of neutrons or photons, to scan cargo containers and detect the products of induced fissions. In realistic cargo transport scenarios, the process of inducing and detecting fissions in SNM is difficult due to the presence of various and potentially thick materials between the radiation source and the SNM, and the practical limitations on radiation source strength and detection capabilities. Therefore, computer simulations are being used, along with experimental measurements, in efforts to design effective active interrogation detection systems. The computer simulations mostly consist of simulating radiation transport from the source to the detector region(s). Although the Monte Carlo method is predominantly used for these simulations, difficulties persist related to calculating statistically meaningful detector responses in practical computing times, thereby limiting their usefulness for design and evaluation of practical active interrogation systems. In previous work, the benefits of hybrid methods that use the results of approximate deterministic transport calculations to accelerate high-fidelity Monte Carlo simulations have been demonstrated for source-detector type problems. In this work, the hybrid methods are applied and evaluated for three example active interrogation problems. Additionally, a new approach is presented that uses multiple goal-based importance functions depending on a particle s relevance to the ultimate goal of the simulation. Results from the examples demonstrate that the application of hybrid methods to active interrogation problems dramatically increases their calculational efficiency.

active interrogation↗