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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Simulation for Prediction of Entry Article Demise (SPEAD): an Analysis Tool for Spacecraft Safety Analysis and Ascent/Reentry Risk Assessment

For the purpose of performing safety analysis and risk assessment for a probable offnominal suborbital/orbital atmospheric reentry resulting in vehicle breakup, a synthesis of trajectory propagation coupled with thermal analysis and the evaluation of node failure is required to predict the sequence of events, the timeline, and the progressive demise of spacecraft components. To provide this capability, the Simulation for Prediction of Entry Article Demise (SPEAD) analysis tool was developed. This report discusses the capabilities, modeling, and validation of the SPEAD analysis tool. SPEAD is applicable for Earth or Mars, with the option for 3 or 6 degrees-of-freedom (DOF) trajectory propagation. The atmosphere and aerodynamics data are supplied in tables, for linear interpolation of up to 4 independent variables. The gravitation model can include up to 20 zonal harmonic coefficients. The modeling of a single motor is available and can be adapted to multiple motors. For thermal analysis, the aerodynamic radiative and free-molecular/continuum convective heating, black-body radiative cooling, conductive heat transfer between adjacent nodes, and node ablation are modeled. In a 6- DOF simulation, the local convective heating on a node is a function of Mach, angle-ofattack, and sideslip angle, and is dependent on 1) the location of the node in the spacecraft and its orientation to the flow modeled by an exposure factor, and 2) the geometries of the spacecraft and the node modeled by a heating factor and convective area. Node failure is evaluated using criteria based on melting temperature, reference heat load, g-load, or a combination of the above. The failure of a liquid propellant tank is evaluated based on burnout flux from nucleate boiling or excess internal pressure. Following a component failure, updates are made as needed to the spacecraft mass and aerodynamic properties, nodal exposure and heating factors, and nodal convective and conductive areas. This allows the trajectory to be propagated seamlessly in a single run, inclusive of the trajectories of components that have separated from the spacecraft. The node ablation simulates the decreasing mass and convective/reference areas, and variable heating factor. A built-in database provides the thermo-mechanical properties of For the purpose of performing safety analysis and risk assessment for a probable offnominal suborbital/orbital atmospheric reentry resulting in vehicle breakup, a synthesis of trajectory propagation coupled with thermal analysis and the evaluation of node failure is required to predict the sequence of events, the timeline, and the progressive demise of spacecraft components. To provide this capability, the Simulation for Prediction of Entry Article Demise (SPEAD) analysis tool was developed. This report discusses the capabilities, modeling, and validation of the SPEAD analysis tool. SPEAD is applicable for Earth or Mars, with the option for 3 or 6 degrees-of-freedom (DOF) trajectory propagation. The atmosphere and aerodynamics data are supplied in tables, for linear interpolation of up to 4 independent variables. The gravitation model can include up to 20 zonal harmonic coefficients. The modeling of a single motor is available and can be adapted to multiple motors. For thermal analysis, the aerodynamic radiative and free-molecular/continuum convective heating, black-body radiative cooling, conductive heat transfer between adjacent nodes, and node ablation are modeled. In a 6- DOF simulation, the local convective heating on a node is a function of Mach, angle-ofattack, and sideslip angle, and is dependent on 1) the location of the node in the spacecraft and its orientation to the flow modeled by an exposure factor, and 2) the geometries of the spacecraft and the node modeled by a heating factor and convective area. Node failure is evaluated using criteria based on melting temperature, reference heat load, g-load, or a combination of the above. The failure of a liquid propellant tank is evaluated based on burnout flux from nucleate boiling or excess internal pressure. Following a component failure, updates are made as needed to the spacecraft mass and aerodynamic properties, nodal exposure and heating factors, and nodal convective and conductive areas. This allows the trajectory to be propagated seamlessly in a single run, inclusive of the trajectories of components that have separated from the spacecraft. The node ablation simulates the decreasing mass and convective/reference areas, and variable heating factor. A built-in database provides the thermo-mechanical properties of

Ling, Lisa↗
DOE OSTI2021

Enabling Particulate Materials Processing Science for High-Consequence, Small-Lot Precision Manufacturing

This Laboratory Directed Research and Development project developed and applied closely coupled experimental and computational tools to investigate powder compaction across multiple length scales. The primary motivation for this work is to provide connections between powder feedstock characteristics, processing conditions, and powder pellet properties in the context of powder-based energetic components manufacturing. We have focused our efforts on multicrystalline cellulose, a molecular crystalline surrogate material that is mechanically similar to several energetic materials of interest, but provides several advantages for fundamental investigations. We report extensive experimental characterization ranging in length scale from nanometers to macroscopic, bulk behavior. Experiments included nanoindentation of well-controlled, micron-scale pillar geometries milled into the surface of individual particles, single-particle crushing experiments, in-situ optical and computed tomography imaging of the compaction of multiple particles in different geometries, and bulk powder compaction. In order to capture the large plastic deformation and fracture of particles in computational models, we have advanced two distinct meshfree Lagrangian simulation techniques: 1.) bonded particle methods, which extend existing discrete element method capabilities in the Sandia-developed , open-source LAMMPS code to capture particle deformation and fracture and 2.) extensions of peridynamics for application to mesoscale powder compaction, including a novel material model that includes plasticity and creep. We have demonstrated both methods for simulations of single-particle crushing as well as mesoscale multi-particle compaction, with favorable comparisons to experimental data. We have used small-scale, mechanical characterization data to inform material models, and in-situ imaging of mesoscale particle structures to provide initial conditions for simulations. Both mesostructure porosity characteristics and overall stress-strain behavior were found to be in good agreement between simulations and experiments. We have thus demonstrated a novel multi-scale, closely coupled experimental and computational approach to the study of powder compaction. This enables a wide range of possible investigations into feedstock-process-structure relationships in powder-based materials, with immediate applications in energetic component manufacturing, as well as other particle-based components and processes.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Investigation of possible lower hybrid emission from the NASA Lewis Bumpy Torus plasma

Radio frequency emission detected near the lower hybrid frequency of the NASA Lewis Bumpy Torus plasma is studied, using a simple detection system that consists of a spectrum analyzer and a 50-ohm miniature co-axial antenna concentrically located in a re-entrant quartz tube. The frequency shift of a broad emission peak is monitored as a function of the background pressure, electrode voltage, and the strength of the dc magnetic field. Simultaneous measurements of the average plasma density are made with a polarization diplexing microwave interferometer. Information from the experiment is discussed with particular reference to the role of atomic or molecular species of deuterium in the emissions, the strength of the dc magnetic field in the emitting region, the geometric location of the emitting region of the plasma, the lower hybrid plasma density as compared with the average plasma density, and the relation of the ion spoke geometry to the lower hybrid emission.

Mallavarpu, R.↗
NASA NTRS1994

Water maser emission from X-ray-heated circumnuclear gas in active galaxies

We have modeled the physical and chemical conditions present within dense circumnuclear gas that is irradiated by X-rays from an active galactic nucleus. Over a wide range of X-ray fluxes and gas pressures, the effects of X-ray heating give rise to a molecular layer at temperatures of 400-1000 K within which the water abundance is large. The physical conditions within this molecular layer naturally give rise to collisionally pumped maser emission in the 6(sub 16) - 5(sub 23) 22 GHz transition of ortho-water, with predicted maser luminosities of 10(exp 2 +/- 0.5) solar luminosity per sq. pc of illuminated area. Given plausible assumptions about the geometry of the source and about the degree to which the maser emission is anisotropic, such surface luminosities are sufficient to explain the large apparent luminosities observed in water maser sources that are associated with active galactic nuclei.

Neufeld, David A.↗
NASA NTRS1995

A three-dimensional model of the Orion Nebula

We have constructed a geometric model for the Orion Nebula exploiting the fact that most of the radiation arises from a relatively thin layer of ionized material near the ionization front on the near side of the giant molecular cloud OMC-1. As a first step, an extinction corrected surface brightness map of H alpha emission was combined with point by point determinations of the electron density to determine the thickness of the emitting layer across the nebula. The second step involved calculation of the geometry that would satisfy the derived emitting layer thickness constraint, the surface brightness in H alpha, and the assumption that all of the ionizing radiation comes from a single star, theta(sup 1) Ori C. This was done both for the case of a constant gas density along a line of sight and the more realistic case of an exponentially decreasing density. The resulting models show that M42 is a highly irregular object, with regions in the ionization front where the local slope in the geometry is steeper producing higher surface brightnesses. This model also explains local ionization variations near the Bright Bar and the brightest region about 40 sec southwest of theta(sup 1) Ori C.

Wen, Zheng↗
NASA NTRS2019

Aerodynamics for the ADEPT SR-1 Flight Experiment

Adaptable, Deployable, Entry, and Placement Technology (ADEPT) is a combination of a heatshield and an aerodynamic decelerator for atmospheric entry applications. The ADEPT Sounding Rocket (SR)-1 mission was a suborbital flight experiment of an 0.7 m-diameter ADEPT to verify system-level performance and to characterize dynamic stability behavior. The aerodynamic database for ADEPT SR-1 was constructed from non-continuum and continuum flowfield computations, along with data from recent ADEPT ground testing and the IRVE-3 flight test vehicle. High-altitude (free-molecular and transitional regimes) data were generated using DSMC methods. Pre-flight predictions of continuum static aerodynamics coefficients were derived from Reynolds-Averaged Navier-Stokes solutions at conditions along a design trajectory, with comparisons to available ground test data of the nano-ADEPT geometry. Dynamic pitch damping characteristics were taken from functional forms developed for the IRVE-3 flight test vehicle through ballistic range testing. Comparison of pre-flight predictions to post-flight reconstruction of aerodynamic force and moment coefficients is presented.

Korzun, Ashley M.↗
DOE OSTI2021

Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra: Perylene diimide molecular chromophore complexes in solution

Ensembles of ab initio parameterized Frenkel-exciton model Hamiltonians for different perylene diimide dimer systems are used, together with various dissipative quantum dynamics approaches, to study the influence of the solvation environment and fluctuations in chromophore relative orientation and packing on the vibronic spectra of two different dimer systems: a π-stacked dimer in aqueous solution in which the relative chromophore geometry is strongly confined by a phosphate bridge and a side-by-side dimer in dichloromethane involving a more flexible alkyne bridge that allows quasi-free rotation of the chromophores relative to one another. These entirely first-principles calculations are found to accurately reproduce the main features of the experimental absorption spectra, providing a detailed mechanistic understanding of how the structural fluctuations and environmental interactions influence the vibronic dynamics and spectroscopy of solutions of these multi-chromophore complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Facet-dependent structure and dissociation of water at pristine IrO 2 /water interfaces

Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO 2 , specifically, has shown exceptional activity for electrochemical water oxidation, but we currently lack a fundamental understanding of how the surface structure of IrO 2 impacts water reactivity. In this work, we developed a machine learning potential trained to first-principles accuracy for modeling IrO 2 /water interfaces across different facets: (110), (100), (101), and (001). Using extensive machine learning molecular dynamics simulations, we investigated the spontaneous dissociation of water molecules at these interfaces. Our results reveal a distinct dissociation probability trend: (110) > (100) ≈ (101) > (001), which we attribute primarily to the reaction thermodynamics of surface water dissociation. A strong correlation is observed between the surface Ir–O bond distances and the dissociation probabilities, highlighting the role of surface geometry in modulating reactivity. As a consequence, the interfacial solvation structures and hydrogen bonding environments are dynamically tuned by the varying water dissociation capabilities across facets. This work elucidates how water dissociation energetics depend on surface orientation and interfacial structure, offering atomistic insights into manipulating reaction chemistry at electrocatalytic interfaces.

organic↗
DOE OSTI2021

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

The performance of lithium-ion batteries (LIB) using organic electrolytes strongly depends on the formation of a stable solid electrolyte interphase (SEI) film. Elucidating the dynamic evolution and spatial composition of the SEI can be very useful to study the stability of SEI components and help optimize the formation cycles of LIB. We propose a classical molecular dynamics simulation protocol for predicting the first stages of SEI formation using a reaction method involving the decomposition of EC and LiPF 6 molecules in the electrolyte. We accelerate the formation of SEI components near the anode surface by increasing the probability of reactions, implemented through a geometry matching scheme, followed by a force-field reconfiguration. We observe the formation of gases (C 2 H 4 ), inorganic (Li 2 CO 3 and LiF) and organic (LEDC) components. Finally, this protocol shows promise to be able to evaluate the effects of varying electrolyte compositions and additives on SEI layer structure and composition.

25 ENERGY STORAGE↗
NASA NTRS1974

Mariner 9 ultraviolet spectrometer experiment - Pressure-altitude measurements on Mars

Ultraviolet spectrometer measurements of the reflectance at 3050 A are modeled to give pressure-altitudes for Mars assuming a quiescent atmosphere. Ultraviolet light that is Rayleigh-scattered by the Mars molecular atmosphere, with allowance for uniform turbidity, is proportional to surface pressure independent of atmospheric temperature structure. All model constants except the over-all scaling factors are found by requiring ultraviolet spectrometer pressures of 47 locations on the planet to be the same when measured at different geometries. The overall scaling factor is found by intercomparison with Mariner 9 occultation pressures. Comparison with other Mars pressure-altitude measurements show deviations from the assumption of uniform turbidity to occur over the Hesperia plateau for ultraviolet measurements obtained during the 13-26 February 1972 time period.

Hord, C. W.↗
NASA NTRS1994

Mass-loss rates, ionization fractions, shock velocities, and magnetic fields of stellar jets

In this paper we calculate emission-line ratios from a series of planar radiative shock models that cover a wide range of shock velocities, preshock densities, and magnetic fields. The models cover the initial conditions relevant to stellar jets, and we show how to estimate the ionization fractions and shock velocities in jets directly from observations of the strong emission lines in these flows. The ionization fractions in the HH 34, HH 47, and HH 111 jets are approximately 2%, considerably smaller than previous estimates, and the shock velocities are approximately 30 km/s. For each jet the ionization fractions were found from five different line ratios, and the estimates agree to within a factor of approximately 2. The scatter in the estimates of the shock velocities is also small (+/- 4 km/s). The low ionization fractions of stellar jets imply that the observed electron densities are much lower than the total densities, so the mass-loss rates in these flows are correspondingly higher (approximately greater than 2 x 10(exp -7) solar mass/yr). The mass-loss rates in jets are a significant fraction (1%-10%) of the disk accretion rates onto young stellar objects that drive the outflows. The momentum and energy supplied by the visible portion of a typical stellar jet are sufficient to drive a weak molecular outflow. Magnetic fields in stellar jets are difficult to measure because the line ratios from a radiative shock with a magnetic field resemble those of a lower velocity shock without a field. The observed line fluxes can in principle indicate the strength of the field if the geometry of the shocks in the jet is well known.

Hartigan, Patrick↗
DOE OSTI2022

Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF

Microscopic features (e.g, pore shapes, sizes, and distribution) in porous material substantially affect the overall mechanical properties such as stiffness and strength. In turn, these material properties determine the macroscopic behaviors of fracture in the porous material. In certain cases, macroscopic properties can be derived from the porous skeleton and void ratio (i.e., porosity), but in many other cases, such derivation is a challenging task. This paper presents a numerical investigation of microporosity and micropore shapes effect on the macrofracture behavior in porous amorphous silica. For this study, we extend the recently-proposed combined molecular dynamic (MD) and phase-field (PF) fracture modeling approach by including different pore shapes in the atomistic domain. In the MD simulations, we adopt ReaxFF to evaluate the material properties, where four different micropore cases are considered. Based on the material properties derived from MD simulations, the macrofracture propagation of porous media is studied using hybrid PF simulation. In the characterization of the pore structure, the concept of pore ligament is proposed to relate the pore shape and the critical energy release rate. Two classical fracture problems were used to evaluate the effect of pore shape on the macrofracture behavior. The results of the case study show that although the micropore shapes change the macrofracture behaviors, these effects vary with the geometry and loading conditions of macroscopic boundary value problems. Furthermore, the case study also shows that the influence of micropore structure can be captured at the macroscopic level through the material properties derived from the MD simulations.

42 ENGINEERING↗
DOE OSTI2022

Thermal stability and protective properties of phenylphosphonic acid on Cu(111)

Phenylphosphonic acid (PPA) adsorbed on Cu(111) has been studied by synchrotron radiation-based techniques in combination with density functional theory calculations. Here, the dehydrogenated phenylphosphonic acid molecule (PP) strongly bound in a tridentate geometry through oxygen atoms to Cu(111) is shown to be the dominant surface species in the temperature range 150–300 °C. The stable PP adlayer substantially protects the Cu(111) surface from oxidation during exposure to ambient conditions. Thermal treatment of the PPA adlayer at 375 °C initiates molecular decomposition through several channels: P–O bond scission forming C 6 H 5 PO 2 ; C–P bond scission forming phenyl and PO 3 ; and C–H bond scission forming C 6 H 4 PO 3 . All three reaction steps have activation barriers of 1.7–1.8 eV. Small products such as O, H, and phenyl can immediately react further and desorb, while the remaining phosphonate species undergo condensation. After annealing at a higher temperature, the phosphonate group is further reduced from oxygen-rich to phosphorus-rich species, which form the majority of remaining adsorbates after 500 °C treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Open-channel metal particle superlattices

Although tremendous advances have been made in preparing porous crystals from molecular precursors, there are no general ways of designing and making topologically diversified porous colloidal crystals over the 10-1,000 nm length scale. Control over porosity in this size range would enable the tailoring of molecular absorption and storage, separation, chemical sensing, catalytic and optical properties of such materials. In this paper a universal approach for synthesizing metallic open-channel superlattices with pores of 10 to 1,000 nm from DNA-modified hollow colloidal nanoparticles (NPs) is reported. By tuning hollow NP geometry and DNA design, one can adjust crystal pore geometry (pore size and shape) and channel topology (the way in which pores are interconnected). The assembly of hollow NPs is driven by edge-to-edge rather than face-to-face DNA-DNA interactions. Two new design rules describing this assembly regime emerge from these studies and are then used to synthesize 12 open-channel superlattices with control over crystal symmetry, channel geometry and topology. The open channels can be selectively occupied by guests of the appropriate size and that are modified with complementary DNA (for example, Au NPs).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Overcoming Universal Restrictions on Metal Selectivity by Protein Design

Selective metal coordination is central to the functions of metalloproteins:1,2 each metalloprotein must pair with its cognate metallocofactor to fulfl its biological role3 . However, achieving metal selectivity solely through a three-dimensional protein structure is a great challenge, because there is a limited set of metal-coordinating amino acid functionalities and proteins are inherently fexible, which impedes steric selection of metals3,4 . Metal-binding afnities of natural proteins are primarily dictated by the electronic properties of metal ions and follow the Irving–Williams series5 (Mn2+ < Fe2+ < Co2+ < Ni2+ Zn2+) with few exceptions6,7 . Accordingly, metalloproteins overwhelmingly bind Cu2+ and Zn2+ in isolation, regardless of the nature of their active sites and their cognate metal ions1,3,8 . This led organisms to evolve complex homeostatic machinery and non-equilibrium strategies to achieve correct metal speciation1,3,8–10. Here we report an artifcial dimeric protein, (AB)2, that thermodynamically overcomes the Irving–Williams restrictions in vitro and in cells, favouring the binding of lower-Irving–Williams transition metals over Cu2+, the most dominant ion in the Irving–Williams series. Counter to the convention in molecular design of achieving specifcity through structural preorganization, (AB)2 was deliberately designed to be fexible. This fexibility enabled (AB)2 to adopt mutually exclusive, metal-dependent conformational states, which led to the discovery of structurally coupled coordination sites that disfavour Cu2+ ions by enforcing an unfavourable coordination geometry. Aside from highlighting fexibility as a valuable element in protein design, our results illustrate design principles for constructing selective metal sequestration agents.

Tae Su Choi↗
DOE OSTI2020

Differentiating and Quantifying Gas-Phase Conformational Isomers Using Coulomb Explosion Imaging

Conformational isomerism plays a crucial role in defining the physical and chemical properties and biological activity of molecules ranging from simple organic compounds to complex biopolymers. However, it is often a significant challenge to differentiate and separate these isomers experimentally as they can easily interconvert due to their low rotational energy barrier. Here, we use the momentum correlation of fragment ions produced after inner-shell photoionization to distinguish conformational isomers of 1,2-dibromoethane (C 2 H 4 Br 2 ). We demonstrate that the three-body breakup channel, C 2 H 4 + + Br + + Br + , contains signatures of both sequential and concerted breakup, which are decoupled to distinguish the geometries of two conformational isomers and to quantify their relative abundance. The sensitivity of our method to quantify these yields is established by measuring the relative abundance change with sample temperature, which agrees well with calculations. Finally, our study paves the way for using Coulomb explosion imaging to track subtle molecular structural changes.

Photoionization↗
DOE OSTI2023

Precisely patterned nanofibres made from extendable protein multiplexes

Molecular systems with coincident cyclic and superhelical symmetry axes have considerable advantages for materials design as they can be readily lengthened or shortened by changing the length of the constituent monomers. Among proteins, alpha-helical coiled coils have such symmetric, extendable architectures, but are limited by the relatively fixed geometry and flexibility of the helical protomers. Here we describe a systematic approach to generating modular and rigid repeat protein oligomers with coincident C 2 to C 8 and superhelical symmetry axes that can be readily extended by repeat propagation. From these building blocks, we demonstrate that a wide range of unbounded fibres can be systematically designed by introducing hydrophilic surface patches that force staggering of the monomers; the geometry of such fibres can be precisely tuned by varying the number of repeat units in the monomer and the placement of the hydrophilic patches.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Helfrich-Hurault elastic instabilities driven by geometrical frustration

Here, the Helfrich-Hurault (HH) elastic instability is a well-known mechanism behind patterns that form as a result of strain upon liquid crystal systems with periodic ground states. In the HH model, layered structures undulate and buckle in response to local, geometric incompatibilities in order to maintain the preferred layer spacing. Classic HH systems include cholesteric liquid crystals under electromagnetic field distortions and smectic liquid crystals under mechanical strains, where both materials are confined between rigid substrates. However, richer phenomena are observed when undulation instabilities occur in the presence of deformable interfaces and variable boundary conditions. Understanding how the HH instability is affected by deformable surfaces is imperative for applying the instability to a broader range of materials. In this review, the HH mechanism is reexamined and special focus is given to how the boundary conditions influence the response of lamellar systems to geometrical frustration. Lamellar liquid crystals confined within a spherical shell geometry are used as the model system. Made possible by the relatively recent advances in microfluidics within the past 15 years, liquid crystal shells are composed entirely of fluid interfaces and have boundary conditions that can be dynamically controlled at will. Past and recent work that exemplifies how topological constraints, molecular anchoring conditions, and boundary curvature can trigger the HH mechanism in liquid crystals with periodic ground states is examined. The review ends by identifying similar phenomena across a wide variety of materials, both biological and synthetic. The fact that the HH mechanism is a generic and often overlooked response of periodic materials to geometrical frustration is highlighted.

42 ENGINEERING↗