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NASA NTRS1999

Effective Forces Between Colloidal Particles

Colloidal suspensions have proven to be excellent model systems for the study of condensed matter and its phase behavior. Many of the properties of colloidal suspensions can be investigated with a systematic variation of the characteristics of the systems and, in addition, the energy, length and time scales associated with them allow for experimental probing of otherwise inaccessible regimes. The latter property also makes colloidal systems vulnerable to external influences such as gravity. Experiments performed in micro-ravity by Chaikin and Russell have been invaluable in extracting the true behavior of the systems without an external field. Weitz and Pusey intend to use mixtures of colloidal particles with additives such as polymers to induce aggregation and form weak, tenuous, highly disordered fractal structures that would be stable in the absence of gravitational forces. When dispersed in a polarizable medium, colloidal particles can ionize, emitting counterions into the solution. The standard interaction potential in these charged colloidal suspensions was first obtained by Derjaguin, Landau, Verwey and Overbeek. The DLVO potential is obtained in the mean-field linearized Poisson-Boltzmann approximation and thus has limited applicability. For more precise calculations, we have used ab initio density functional theory. In our model, colloidal particles are charged hard spheres, the counterions are described by a continuum density field and the solvent is treated as a homogeneous medium with a specified dielectric constant. We calculate the effective forces between charged colloidal particles by integrating over the solvent and counterion degrees of freedom, taking into account the direct interactions between the particles as well as particle-counterion, counterion-counterion Coulomb, counterion entropic and correlation contributions. We obtain the effective interaction potential between charged colloidal particles in different configurations. We evaluate two- and three-body forces in the bulk as well as study the influence of soft walls. We qualitatively explain the effects of the walls on the forces and demonstrate that many-body effects are negligible in our system. With adjustments in the parameters, the DLVO pair-potential can describe the results quantitatively. Besides electrostatic interactions, entropic depletion effects that arise from (hard-core) exclusion play an important role in determining the behavior of multi-component colloidal suspensions. A standard theory for depletion forces is due to Asakura and Oosawa and is based on the ideal gas approximation. To go beyond this approximation, we have studied entropic forces in molecular dynamics simulations of systems of hard spheres (the effects of the solvent have been ignored). The effective depletion forces for these systems can be found either from equilibrium distribution functions or from direct momentum transfer calculations. Our results obtained by either method show qualitative differences from the Asakura-Oosawa forces, indicating a longer range, higher value at contact and most importantly a more complicated structure, comprising of several maxima and minima. Our calculations include the determination of effective forces between two spheres, a hard sphere and a wall, and the behavior of a hard sphere near a step-edge and a corner. We also demonstrate that such entropic forces do not necessarily satisfy pairwise additivity.

Tehver, Riina↗

NASA NTRS2002

Furnace Cyclic Behavior of Plasma-Sprayed Zirconia-Yttria and Multi-Component Rare Earth Oxide Doped Thermal Barrier Coatings

Ceramic thermal barrier coatings will play an increasingly important role in advanced gas turbine engines because of their ability to enable further increases in engine temperatures. However, the coating performance and durability become a major concern under the increasingly harsh thermal cycling conditions. Advanced zirconia- and hafnia-based cluster oxide thermal barrier coatings with lower thermal conductivity and improved thermal stability are being developed using a high-heat-flux laser-rig based test approach. Although the new composition coatings were not yet optimized for cyclic durability, an initial durability screening of numerous candidate coating materials was carried out using conventional furnace cyclic tests. In this paper, furnace thermal cyclic behavior of the advanced plasma-sprayed zirconia-yttria-based thermal barrier coatings that were co-doped with multi-component rare earth oxides was investigated at 1163 C using 45 min hot cycles. The ceramic coating failure mechanisms were studied by using scanning electron microscopy combined with X-ray diffraction phase analysis after the furnace tests. The coating cyclic lifetime will be discussed in relation to coating phase structures, total dopant concentrations, and other properties.

Zhu, Dongming↗

NASA NTRS1999

Initial Observations on the Burning of an Ethanol Droplet in Microgravity

Combustion of liquid ethanol represents an important system both from fundamental and practical points of view, Ethanol is currently being used as an additive to gasoline in order to reduce carbon monoxide and particulate emissions as well as to improve the fuel octane rating. A detailed physical understanding of liquid ethanol combustion is therefore necessary to achieve an optimal performance of such fuel blends in practical conditions. Ethanol is also a relatively simple model compound suitable for investigation of important combustion characteristics typical of more complex fuels. In particular, ethanol has been proposed for studies of sooting behavior during droplet burning. The sooting nature of ethanol has pressure sensitivities similar to that of n-heptane, but shifted to a higher range of pressures (1-3 atm). Additionally, liquid ethanol is miscible with water produced during its combustion forming mixtures with azeotropic behavior, a phenomenon important for understanding multi-component, liquid fuel combustion. In this work, we present initial results obtained in a series of recent space-based experiments and develop a detailed model describing the burning of ethanol droplet in microgravity.

Kazakov, Andrei↗

NASA NTRS2002

Thermostructural Analysis of Carbon Cloth Phenolic Material Tested at the Laser Hardened Material Evaluation Laboratory

RSRM nozzle liner components have been analyzed and tested to explore the occurrence of anomalous material performance known as pocketing erosion. Primary physical factors that contribute to pocketing seem to include the geometric permeability, which governs pore pressure magnitudes and hence load, and carbon fiber high temperature tensile strength, which defines a material limiting capability. The study reports on the results of a coupled thermostructural finite element analysis of Carbon Cloth Phenolic (CCP) material tested at the Laser Hardened Material Evaluation Laboratory (the LHMEL facility). Modeled test configurations will be limited to the special case of where temperature gradients are oriented perpendicular to the composite material ply angle. Analyses were conducted using a transient, one-dimensional flow/thermal finite element code that models pore pressure and temperature distributions and in an explicitly coupled formulation, passes this information to a 2-dimensional finite element structural model for determination of the stress/deformation behavior of the orthotropic fiber/matrix CCP. Pore pressures are generated by thermal decomposition of the phenolic resin which evolve as a multi-component gas phase which is partially trapped in the porous microstructure of the composite. The nature of resultant pressures are described by using the Darcy relationships which have been modified to permit a multi-specie mass and momentum balance including water vapor condensation. Solution to the conjugate flow/thermal equations were performed using the SINDA code. Of particular importance to this problem was the implementation of a char and deformation state dependent (geometric) permeability as describing a first order interaction between the flow/thermal and structural models. Material property models are used to characterize the solid phase mechanical stiffness and failure. Structural calculations were performed using the ABAQUS code. Iterations were made between the two codes involving the dependent variables temperature, pressure and across-ply strain level. Model results comparisons are made for three different surface heat rates and dependent variable sensitivities discussed for the various cases.

Clayton, J. Louie↗

NASA NTRS1993

Laser diagnostics for microgravity droplet studies

Rapid advances have recently been made in numerical simulation of droplet combustion under microgravity conditions, while experimental capabilities remain relatively primitive. Calculations can now provide detailed information on mass and energy transport, complex gas-phase chemistry, multi-component molecular diffusion, surface evaporation and heterogeneous reaction, which provides a clearer picture of both quasi-steady as well as dynamic behavior of droplet combustion. Experiments concerning these phenomena typically result in pictures of the burning droplets, and the data therefrom describe droplet surface regression along with flame and soot shell position. With much more precise, detailed, experimental diagnostics, significant gains could be made on the dynamics and flame structural changes which occur during droplet combustion. Since microgravity experiments become increasingly more expensive as they progress from drop towers and flights to spaceborne experiments, there is a great need to maximize the information content from these experiments. Sophisticated measurements using laser diagnostics on individual droplets and combustion phenomena are now possible. These include measuring flow patterns and temperature fields within droplets, vaporization rates and vaporization enhancement, radical species profiling in flames and gas-phase flow-tagging velocimetry. Although these measurements are sophisticated, they have undergone maturation to the degree where with some development, they are applicable to studies of microgravity droplet combustion. This program beginning in September of 1992, will include a series of measurements in the NASA Learjet, KC-135 and Drop Tower facilities for investigating the range of applicability of these diagnostics while generating and providing fundamental data to ongoing NASA research programs in this area. This program is being conducted in collaboration with other microgravity investigators and is aimed toward supplementing their experimental efforts.

Winter, Michael↗

DOE OSTI2025

Excess Density as a Descriptor for Electrolyte Solvent Design

Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity, dielectric constant, boiling point, and melting point. Conventionally, multi-component electrolyte properties are approximated with linear mixing, but in practice, significant deviations are observed. Excess quantities can provide insights into the molecular behavior of the mixture and could form the basis for designing high-performance electrolytes. Here we investigate the excess density of commonly used Li-ion battery solvents such as cyclic carbonates, linear carbonates, ethers, and nitriles with molecular dynamics simulations. We additionally investigate electrolytes consisting of these solvents and a salt. The results smoothly vary with mole percent and are fit to permutation-invariant Redlich-Kister polynomials. Mixtures of similar solvents, such as cyclic-cyclic carbonate mixtures, tend to have excess properties that are lower in magnitude compared to mixtures of dissimilar substances, such as carbonate-nitrile mixtures. We perform experimental testing using our automated test stand, Clio, to provide validation to the observed simulation trends. We quantify the structure similarity using SOAP fingerprints to create a descriptor for excess density, enabling the design of electrolyte properties. To a first approximation, this will allow us to estimate the deviation of a mixture from ideal behavior based solely upon the structural dissimilarity of the components.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

Improved performance and safety of lithium ion cells with the use of fluorinated carbonate-based electrolytes

There has been increasing interest in developing lithium-ion electrolytes that possess enhanced safety characteristics, while still able to provide the desired stability and performance. Toward this end, our efforts have been focused on the development of lithium-ion electrolytes which contain partially and fully fluorinated carbonate solvents. The advantage of using such solvents is that they possess the requisite stability demonstrated by the hydrocarbon-based carbonates, while also possessing more desirable physical properties imparted by the presence of the fluorine substituents, such as lower melting points, increased stability toward oxidation, and favorable SEI film forming Characteristics on carbon. Specifically, we have demonstrated the beneficial effect of electrolytes which contain the following fluorinated carbonate-based solvents: methyl 2,2,2-trifluoroethyl carbonate (MTFEC), ethyl-2,2,2 trifluoroethyl carbonate (ETFEC), propyl 2,2,2-trifluoroethyl carbonate (PTFEC), methyl-2,2,2,2',2',2' -hexafluoro-i-propyl carbonate (MHFPC), ethyl- 2,2,2,2',2',2' -hexafluoro-i-propyl carbonate (EHFPC), and di-2,2,2-trifluoroethyl carbonate (DTFEC). These solvents have been incorporated into multi-component ternary and quaternary carbonate-based electrolytes and evaluated in lithium-carbon and carbon-LiNio.8Coo.202 cells (equipped with lithium reference electrodes). In addition to determining the charge/discharge behavior of these cells, a number of electrochemical techniques were employed (i.e., Tafel polarization measurements, linear polarization measurements, and electrochemical impedance spectroscopy (EIS)) to further characterize the performance of these electrolytes, including the SEI formation characteristics and lithium intercalatiodde-intercalation kinetics. In addition to their evaluation in experimental cells, cyclic voltammetry (CV) and conductivity measurements were performed on select electrolyte formulations to further our understanding of the trends in stability and ionic mobility imparted by different alkyl substituents in linear carbonates.

li-ion batteries fluorinated carbonate electrolyte↗

NASA NTRS2003

Advanced Multi-Component Defect Cluster Oxide Doped Zirconia-Yttria Thermal Barrier Coatings

The advantages of using ceramic thermal barrier coatings in gas turbine engine hot sections include increased fuel efficiency and improved engine reliability. However, current thermal barrier coatings will not have the low thermal conductivity and necessary sintering resistance under higher operating temperatures and thermal gradients required by future advanced ultra efficient and low emission aircraft engines. In this paper, a novel oxide defect cluster design approach is described for achieving low thermal conductivity and excellent thermal stability of the thermal barrier coating systems. This approach utilizes multi-component rare earth and other metal cluster oxide dopants that are incorporated in the zirconia-yttna based systems, thus significantly reducing coating thermal conductivity and sintering resistance by effectively promoting the formation of thermodynamically stable, essentially immobile defect clusters and/or nanoscale phases. The performance of selected plasma-sprayed cluster oxide thermal barrier coating systems has been evaluated. The advanced multi-component thermal barrier coating systems were found to have significantly lower initial and long-term thermal conductivities, and better high temperature stability. The effect of oxide cluster dopants on coating thermal conductivity, sintering resistance, oxide grain growth behavior and durability will be discussed.

Zhu, Dongming↗

NASA NTRS1990

Advanced Multi-Component Defect Cluster Oxide Doped Zirconia-Yttria Thermal Barrier Coatings

The advantages of using ceramic thermal barrier coatings in gas turbine engine hot sections include increased fuel efficiency and improved engine reliability. However, current thermal barrier coatings will not have the low thermal conductivity and necessary sintering resistance under higher operating temperatures and thermal gradients required by future advanced ultra-efficient and low-emission aircraft engines. In this paper, a novel oxide defect cluster design approach is described for achieving low thermal conductivity and excellent thermal stability of the thermal barrier coating systems. This approach utilizes multi-component rare earth and other metal cluster oxide dopants that are incorporated in the zirconia-yttria based systems, thus significantly reducing coating thermal conductivity and sintering resistance by effectively promoting the formation of thermodynamically stable, essentially immobile defect clusters and/or nanoscale phases. The performance of selected plasma-sprayed cluster oxide thermal barrier coating systems has been evaluated. The advanced multi-component thermal barrier coating systems were found to have significantly lower initial and long-term thermal conductivities, and better high temperature stability. The effect of oxide cluster dopants on coating thermal conductivity, sintering resistance, oxide grain growth behavior and durability will be discussed.

Zhu, Dongming↗

DOE OSTI2025

Dusty Gas Model for Solid Oxide Fuel Cell Fuel Electrode

This model applies the Dusty Gas Model simulate multi-component species transport in SOFC (solid oxide fuel cell) anodes which considers the pressure gradient across the fuel electrode. This studyhas been verified with the analytical solution for different fuel electrode thicknesses and with literature values. The model was developed using the VoronoiFVM platform in Julia which is a built in implicit and semi implicit solver that integrates electrochemical behavior, microstructural effects, and transient analysis for accurate prediction of species transport under varying conditions.

dusty gas model (DGM)↗

DOE OSTI2025

Tailored topotactic chemistry unlocks heterostructures of magnetic intercalation compounds

The construction of thin film heterostructures has been a widely successful archetype for fabricating materials with emergent physical properties. This strategy is of particular importance for the design of multilayer magnetic architectures in which direct interfacial spin-spin interactions between magnetic phases in dissimilar layers lead to emergent and controllable magnetic behavior. However, crystallographic incommensurability and atomic-scale interfacial disorder can severely limit the types of materials amenable to this strategy, as well as the performance of these systems. Here, we demonstrate a method for synthesizing heterostructures comprising magnetic intercalation compounds of transition metal dichalcogenides (TMDs), through directed topotactic reaction of the TMD with a metal oxide. The mechanism of the intercalation reaction enables thermally initiated intercalation of the TMD from lithographically patterned oxide films, giving access to a family of multi-component magnetic architectures through the combination of deterministic van der Waals assembly and directed intercalation chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Alloying multiple halide perovskites on the same sublattice in search of stability and target band gaps

Single-component halide perovskites (HPs) rarely satisfy all the necessary criteria for optoelectronic applications, such as achieving an optimal band gap while maintaining high chemical and structural stability. Alloying halide perovskites has emerged as a promising strategy, not only to enhance stability but also to fine-tune their electronic and optical properties. In this work, we explore multiple degrees of freedom in alloy design, considering different substitution sublattices sites (A, B, or X in ABX3 perovskites), various chemical species (isovalent and hetero-valent elements), and multi-component compositions on a given sublattice. Using first-principles calculations based on density functional theory (DFT), we investigate how compositional variations influence the electronic (band gap) and structural properties (mixing enthalpy) of HP alloys. Our approach employs the polymorphous cell model, allowing full local relaxation which breaks local symmetry while preserving global cubic symmetry—an essential framework for accurately modeling HPs. Our results reveal that X-site mixing (halogen substitution) primarily affects the valence band maximum, allowing target band gap engineering. Additionally, variations in halogen radii introduce internal strain through octahedral distortions, influencing the mixing enthalpy. A-site substitution, while not directly contributing to the band edge states, modifies structural stability via volume effects, indirectly impacting the band gap. B-site alloying plays a dominant role in band gap modulation, leading to either positive or negative band gap bowing. Specifically, isovalent B-site mixing (Sn–Pb) induces strong positive bowing, where the alloy band gap is smaller than the average gap of parent compounds, whereas hetero-valent mixing (Cd–Pb) results in pronounced negative bowing. As an aside, we investigate the competition between the excess energy of disordered alloys vs. that of long-range ordered double perovskites of the same compositions, seeking examples of ordered phases emerging from disordered alloys. Furthermore, our findings provide fundamental insights into the electronic and structural behavior of HP alloys, offering valuable design principles for the development of stable and efficient materials for next-generation photovoltaic and optoelectronic devices.

14 SOLAR ENERGY↗

NASA NTRS1999

FTIR Study of Vapor Offgassing from Orbiter Tile Re-Waterproofing Materials

The work presented in this paper was performed to identify and quantify the offgassing behavior of alternative re-waterproofmg materials under investigation for application to Shuttle Orbiter Thermal Protection System (TPS) tile and blanket materials. The purpose was to determine whether the new materials would cause a problem with the operational analysis of residual vapors using the current portable vapor analyzer, a Miran 203. The materials investigated were limited to dimethylethoxysilane (DMES) and proposed solvent selected as suitable for use in re-waterproofing Orbiter TPS. The solvent was selected in another phase of the overall project. Obiter TPS tiles were injected with the re-waterproofing materials under constant conditions of temperature, relative humidity and air flow. The vapor concentrations of offgassing materials were monitored using Fourier Transform Infrared (FTIR) multi-component analysis, and with the Miran 203 instruments. The procedure was to record the time dependent concentrations of offgassing materials as analyzed by the FTIR, and the time response of the Miran 203 to the materials under consideration. The FTIR was calibrated for vapor phase DMES, tetramethyldisiloxane (TMDS), ethanol and the hydrocarbon solvents to be used to dilute the DMES for application to the TPS tile. The Miran 203 was calibrated for the operational measurement of DMES airborne vapors. The FTIR data, shows for the first time that the principal product which offgases from the tile after the first hour is not DMES, but TMDS and ethanol. The Miran 203 response to TMDS is the primary reading after the re-waterproofing operation is completed. The operational use of the Miran 203 to measure DMES vapors after re-waterproofmg operations has been responding to TMDS. The results of this study suggest that the historical complaints that have contributed to the low threshold limit value (TLV) for DMES concentrations, as read with the Miran 203, are actually based on instrumental responses to TMDS, for which no other toxicology information is available at this time. While there is some interference, the use of the tested hydrocarbon solvents does not adversely affect the response of the Miran 203.

Mattson, C. B.↗

NASA NTRS1997

The Effect of Diffusional Transport and Surface Catalysis on the Aerothermodynamic Heating for Martian Atmospheric Entry

For the reentry heating of 70-degree blunt sphere-cones entering Mars at velocities in excess of 6 km/sec, a study was performed to determine the magnitude of both convective and catalytic heating on the cone forebody. Case studies of the peak heating conditions for the current NASA Mars Pathfinder entry probe, as well as the peak heating conditions of the proposed NASA Mars 2001 aerobraking orbiter mission were performed. Since the actual behavior of the chemical recombination of Mars atmosphere hypersonic shock layer species on heat shield materials is not known, and no experimental studies of any consequence have been done to determine surface reaction rates for the CO2 system, a parametric analysis of various reaction schemes and surface catalytic mechanistic models was performed. In many cases the actual Mars entry probe will have a heat shield composed of an ablative material which can either partially or completely preclude the existence of catalytic surface recombination phenomena. The extent of this blockage effect has not been examined at this time and is not considered in this effort. Instead only non-ablative computations are performed to separately evaluate the full extent of the surface catalysis and related diffusional phenomena. Parametric studies include peak heating point comparisons of non-catalytic, partially catalytic and fully catalytic total surface heat transfer for three difference surface recombination catalytic mechanisms (with and without simultaneous CO + O and O + O recombination) as well as with different species diffusion models. Diffusion model studies include constant Schmidt number (equal diffusivities) and the bifurcation, approximate multi-component diffusion model. Since the gas phase reaction kinetics for the Mars CO2 based atmosphere have also not been validated, the effect of two different (fast and slow) sets of gas kinetics on heat transfer is presented.

Henline, William D.↗

NASA NTRS1995

Ignition and combustion of bulk metals under elevated, normal and reduced gravity conditions

This research effort is aimed at providing further insight into this multi-variable dependent phenomena by looking at the effects of gravity on the ignition and combustion behavior of metals. Since spacecraft are subjected to higher-than-1g gravity loads during launch and reentry and to zero-gravity environments while in orbit, the study of ignition and combustion of bulk metals at different gravitational potentials is of great practical concern. From the scientific standpoint, studies conducted under microgravity conditions provide simplified boundary conditions since buoyancy is removed, and make possible the identification of fundamental ignition mechanisms. The effect of microgravity on the combustion of bulk metals has been investigated by Steinberg, et al. on a drop tower simulator. However, no detailed quantitative work has been done on ignition phenomena of bulk metals at lower or higher-than-normal gravitational fields or on the combustion characteristics of metals at elevated gravity. The primary objective of this investigation is the development of an experimental system capable of providing fundamental physical and chemical information on the ignition of bulk metals under different gravity levels. The metals used in the study, iron (Fe), titanium (Ti), zirconium (Zr), magnesium (Mg), zinc (Zn), and copper (Cu) were selected because of their importance as elements of structural metals and their simple chemical composition (pure metals instead of multi-component alloys to avoid complication in morphology and spectroscopic studies). These samples were also chosen to study the two different combustion modes experienced by metals: heterogeneous or surface oxidation, and homogeneous or gas-phase reaction. The experimental approach provides surface temperature profiles, spectroscopic measurements, surface morphology, x-ray spectrometry of metals specimens and their combustion products, and high-speed cinematography of the heating, ignition and combustion stages of the metal specimen. This paper summarizes the results obtained to date from experiments conducted under normal and high-gravity conditions.

Abbud-Madrid, Angel↗

NASA NTRS2001

Modeling the Gas Dynamics Environment in a Subscale Solid Rocket Test Motor

Subscale test motors are often used for the evaluation of solid rocket motor component materials such as internal insulation. These motors are useful for characterizing insulation performance behavior, screening insulation material candidates and obtaining material thermal and ablative property design data. One of the primary challenges associated with using subscale motors however, is the uncertainty involved when extrapolating the results to full-scale motor conditions. These uncertainties are related to differences in such phenomena as turbulent flow behavior and boundary layer development, propellant particle interactions with the wall, insulation off-gas mixing and thermochemical reactions with the bulk flow, radiation levels, material response to the local environment, and other anomalous flow conditions. In addition to the need for better understanding of physical mechanisms, there is also a need to better understand how to best simulate these phenomena using numerical modeling approaches such as computational fluid dynamics (CFD). To better understand and model interactions between major phenomena in a subscale test motor, a numerical study of the internal flow environment of a representative motor was performed. Simulation of the environment included not only gas dynamics, but two-phase flow modeling of entrained alumina particles like those found in an aluminized propellant, and offgassing from wall surfaces similar to an ablating insulation material. This work represents a starting point for establishing the internal environment of a subscale test motor using comprehensive modeling techniques, and lays the groundwork for improving the understanding of the applicability of subscale test data to full-scale motors. It was found that grid resolution, and inclusion of phenomena in addition to gas dynamics, such as two-phase and multi-component gas composition are all important factors that can effect the overall flow field predictions.

Eaton, Andrew M.↗

DOE OSTI2025

Investigation of design principles for metal-binding and conductive protein assemblies

Throughout the lifetime of this initiative, including renewals, we focused on understanding the fundamental principles of protein-protein interface design that enable predictable and modular spatial and kinetic control of multi-component protein self-assembly in 1D, 2D, and 3D, including the interface with inorganic materials, small molecules, and metal ions. We designed individual protein components that bind specific metal ions, including REEs and transport ions across lipid membranes. We created helical 1D filaments of repeating units with programmed periodicity, pitch, and multi-component environmentally responsive self-assembling protein fibers. We showed that these filaments reversibly assemble and disassemble under specific pH conditions and created end-specific caps that independently tune the balance of attachment and detachment rates at each terminus of the filament. Using similar filaments, we succeeded in binding arrays of heme and chlorophyll molecules and assembling patterned helical coatings around carbon nanotubes in efforts to create de novo conductive nanowires. By arraying REE binding sites in a large circular tandem array with a repeat protein-based cyclic oligomer, we created a molecular scaffold for superradiance and paramagnetic quantum sensing. We created a range of one-component and two-component self-assembling 2D arrays and showed that when designed to engage cell receptors, these arrays can control cell behavior from outside the cell signal to inside the cell. We designed helical repeat proteins with variable lengths displaying charged residues in a pattern matched to the cation lattice of mica. achieved a range of ordered states with an epitaxial match to the underlying crystal lattice. We further applied the learned principles of protein-induced biomineralization to design proteins with an interface lattice matching CaCO 3 and guide the formation of specific crystal forms of CaCO 3 from solution, a significant advance toward the global need to manage carbon. In all cases of mineral lattice matching and biomineralization, we followed assembly using molecularly resolved in situ AFM imaging and extracted information about assembly pathways and energetics, applying deep learning to quantify the dynamics of protein self-organization. We developed techniques for using dynamic metal-dependent interfaces on protein nanopores for discriminatively sensing dilute REEs in solution and demonstrated the use of strong metal-binding interfaces to drive nanocage disassembly for conditional nanocompartmentalization applications. This grant supported 11 people, including Asim Bera, Evans Brackenbrough, Andrew Borst, Nikita Hanikel, Timothy Huddy, Emily Joyce, Alex Young-Seug Kang, Ryan Kibler, Joshua Morris Lubner, Harley Pyles, and Shuai Zhang. The research effort culminated in the production of published papers and theses. Electronic Thesis/Dissertation are distributed by ProQuest/UMI Dissertation Publishing and made available on an open access basis through UW Libraries ResearchWorks Service.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗