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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The response of the Amazon ecosystem to the photosynthetically active radiation fields: integrating impacts of biomass burning aerosol and clouds in the NASA GEOS Earth system model

The Amazon experiences fires every year, and the resulting biomass burning aerosols, together with cloud particles, influence the penetration of sunlight through the atmosphere, increasing the ratio of diffuse to direct photosynthetically active radiation (PAR) reaching the vegetation canopy and thereby potentially increasing ecosystem productivity. In this study, we use the NASA Goddard Earth Observing System (GEOS) model with coupled aerosol, cloud, radiation, and ecosystem modules to investigate the impact of Amazon biomass burning aerosols on ecosystem productivity, as well as the role of the Amazon's clouds in tempering this impact. The study focuses on a 7-year period (2010–2016) during which the Amazon experienced a variety of dynamic environments (e.g., La Niña, normal years, and El Niño). The direct radiative impact of biomass burning aerosols on ecosystem productivity – called here the aerosol diffuse radiation fertilization effect – is found to increase Amazonian gross primary production (GPP) by 2.6 % via a 3.8 % increase in diffuse PAR (DFPAR) despite a 5.4 % decrease in direct PAR (DRPAR) on multiyear average during burning seasons. On a monthly basis, this increase in GPP can be as large as 9.9 % (occurring in August 2010). Consequently, the net primary production (NPP) in the Amazon is increased by 1.5 %, or ~92 Tg C yr -1 – equivalent to ~37 % of the average carbon lost due to Amazon fires over the 7 years considered. Clouds, however, strongly regulate the effectiveness of the aerosol diffuse radiation fertilization effect. The efficiency of this fertilization effect is the highest in cloud-free conditions and linearly decreases with increasing cloud amount until the cloud fraction reaches ~0.8, at which point the aerosol-influenced light changes from being a stimulator to an inhibitor of plant growth. Nevertheless, interannual changes in the overall strength of the aerosol diffuse radiation fertilization effect are primarily controlled by the large interannual changes in biomass burning aerosols rather than by changes in cloudiness during the studied period.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Theory-Guided Inelastic Neutron Scattering of Crystalline Alkaline Aluminate Salts Bearing Principal Motifs of Solution-State Species

Aluminate salts precipitated from caustic alkaline solutions exhibit a correlation between the anionic speciation and the identity of the alkali cation in the precipitate, with the aluminate ions occurring either in monomeric (Al(OH) 4 – ) or dimeric (Al 2 O(OH) 6 2– ) forms. The origin of this correlation is poorly understood as are the roles that oligomeric aluminate species play in determining the solution structure, prenucleation clusters, and precipitation pathways. Characterization of aluminate solution speciation with vibrational spectroscopy results in spectra that are difficult to interpret because the ions access a diverse and dynamic configurational space. To investigate the Al(OH) 4 – and Al 2 O(OH) 6 2– anions within a well-defined crystal lattice, inelastic neutron scattering (INS) and Raman spectroscopic data were collected and simulated by density functional theory for K 2 [Al 2 O(OH) 6 ], Rb 2 [Al 2 O(OH) 6 ], and Cs[Al(OH) 4 ]·2H 2 O. These structures capture archetypal solution aluminate species: the first two salts contain dimeric Al 2 O(OH) 6 2– anions, while the third contains the monomeric Al(OH) 4 – anion. Here, comparisons were made to the INS and Raman spectra of sodium aluminate solutions frozen in a glassy state. In contrast to solution systems, the crystal lattice of the salts results in well-defined vibrations and associated resolved bands in the INS spectra. The use of a theory-guided analysis of the INS of this solid alkaline aluminate series revealed that differences were related to the nature of the hydrogen-bonding network and showed that INS is a sensitive probe of the degree of completeness and strength of the bond network in hydrogen-bonded materials. Results suggest that the ionic size may explain cation-specific differences in crystallization pathways in alkaline aluminate salts.

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

Vertical Architecture Solution-Processed Quantum Dot Photodetectors with Amorphous Selenium Hole Transport Layer

Colloidal quantum dots (CQDs) provide wide spectral tunability and high absorption coefficients owing to quantum confinement and large oscillator strengths, which along with solution processability, allow a facile, low-cost, and room-temperature deposition technique for the fabrication of photonic devices. However, many solution-processed CQD photodetector devices demonstrate low specific-detectivity and slow temporal response. To achieve improved photodetector characteristics, limiting carrier recombination and enhancing photogenerated carrier separation are crucial. In this study, we develop and present an alternate vertical-stack photodetector wherein we use a solution-processed quantum dot photoconversion layer coupled to an amorphous selenium (a-Se) wide-bandgap charge transport layer that is capable of exhibiting single-carrier hole impact ionization and is compatible with active-matrix readout circuitry. This a-Se chalcogenide transport layer enables the fabrication of high-performance and reliable solution-processed quantum dot photodetectors, with enhanced charge extraction capabilities, high specific detectivity (D* ~ 0.5–5 × 10 12 Jones), fast 3 dB electrical bandwidth (3 dB BW ~ 22 MHz), low dark current density (J D ~ 5–10 pA/cm 2 ), low noise current (i n ~ 20–25 fW/Hz 1/2 ), and high linear dynamic range (LDR ~130–150 dB) across the measured visible electromagnetic spectrum (~405–656 nm).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Anisotropic spall failure of additively manufactured 316L stainless steel

The dynamic high strain rate tensile (spall) failure of additively manufactured (AM) materials is an area of great interest but much less understood than material failure under other loading regimes. The research presented here examines the effects of microstructure anisotropy in 316L stainless steel fabricated by laser powder bed fusion (LPBF) on its spall failure and properties. In this work, plate-on-plate impact experiments were performed using an 80-mm gas gun to investigate the spall behavior of AM fabricated sample discs with impact along the perpendicular and parallel orientations relative to build directions. Experiments were also performed on wrought 316L stainless steel as baseline material with uniform equiaxed grain microstructure for comparison with the AM material of same composition. The spall experiments involved free-surface velocity profiles measured using Photon Doppler Velocimetry (PDV) to capture the spall pull-back signals, combined with post-mortem analysis of the microstructure of soft-recovered impacted samples. In the case of AM samples, spall failure initiated preferentially at melt pool boundaries in both impact directions. The spall plane location and spall strength, however, were both heavily influenced by the orientation of the impact direction relative to the build direction in the AM samples. The spall behavior is also observed to be more complex in the samples impacted perpendicular to the build (through-thickness) direction, due in large part to the orientation of the microstructural features such as melt pool boundaries, laser scan tracks, and general grain morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Pervasive symmetry-lowering nanoscale structural fluctuations in the cuprate La 2−𝑥 ⁢Sr 𝑥 ⁢Cu⁢O 4

The cuprate superconductors are among the most widely studied quantum materials, yet there remain fundamental open questions regarding their electronic properties and the role of structural degrees of freedom. Recent neutron and x-ray scattering measurements uncovered exponential scaling with temperature of the strength of orthorhombic fluctuations in the tetragonal phase of La 2−𝑥⁢ Sr 𝑥 ⁢Cu⁢O 4 and Tl 2 ⁢Ba 2 ⁢Cu⁢O 6+𝛿 , unusual behavior that closely resembles prior results for the emergence of superconducting fluctuations, and that points to a common origin rooted in inherent correlated structural inhomogeneity. Here, in this study, we use neutron and x-ray diffuse scattering to provide further insight into structural fluctuations in La 2−𝑥 ⁢Sr 𝑥 ⁢Cu⁢O 4 . We perform measurements up to temperatures that approach the melting point of the undoped parent compound, and we investigate the effects of in situ in-plane uniaxial elastic stress and plastic deformation. Our neutron scattering results for the parent compound La 2 ⁢Cu⁢O 4 reveal that short-range orthorhombic fluctuations persist to the maximum experimental temperature of nearly 1000 K, i.e., to a significant fraction of the crystallization temperature. At this temperature, the spatial characteristic length extracted from the momentum-space data is still about three lattice constants. The neutron scattering experiment enables quasistatic discrimination and reveals that the response is increasingly dynamic at higher temperatures. We also find that neither compressive elastic stress along the tetragonal [110] direction nor irreversible plastic deformation activating the ⟨100⟩⁢[001] slip system significantly alter the robust orthorhombic fluctuations. Overall, these results support the notion that these fluctuations couple to subtle, underlying inhomogeneity that underpins the cuprate phase diagram. Finally, in La 1.8⁢ Sr 0.2⁢ Cu⁢O 4 , we uncover low-energy structural fluctuations at a nominally forbidden reflection that are distinct from the orthorhombic distortions. While the origin of these fluctuations is not clear, they might be related to the presence of extended defects such as dislocations or stacking faults.

Spieker, R. J. [Univ. of Minnesota, Minneapolis, M↗
DOE OSTI2022

Hardness Prediction by Incorporating Heat Transfer and Molten Pool Fluid Flow in a Multi-pass, Multi-layer Weld for Onsite Repair of Grade 91 steel

Introduction: In the current fleet of fossil-fired power plants, creep strength enhanced ferritic steels (CSEF) are used to sustain the harsh service conditions. Enhanced properties of Grade 91 steel result from tempered martensite with a fine distribution of MX and M23C6 carbides. Grade 91 steel is subjected to onsite welding repair to remedy their degradation due to extreme service condition. Knowledge of weld repairability of these steels, such as as-welded hardness distribution, is essential to establishing sound repair procedures. Experimental trial and error tests can consume a lot of time as many welding variables need to be studied. For numerical modelling, most of the multi-pass multi-layer models are based on finite element method, which are limited to solve the heat conduction equation and ignore convective heat transfer due to melt flow. Moreover, the mesh has to be pre-built based on a known or assumed weld cross-section geometry. These finite element based models thus have limited predictive capability as defects are not considered and nugget size are pre-assumed. This research aims at developing a thermal and microstructure evolution model incorporating molten pool dynamics in a multi-pass multi-layer material deposition to predict the as-welded hardness distribution. Technical Approach: All the thermal, physical, and metallurgical properties of Grade 91 as a function of temperature are collected from the literature and inputted into the thermo-fluid model based on Flow-3D, a computational fluid dynamics software. A multi-pass, multi-layer material deposition is simulated where the melting of filler wire into the molten pool is directly considered based on the volume of fluid (VOF) method. The flow behaviour of the molten pool is used to understand the formation of deposition geometry and defects. The temperature profiles during the multi-pass, multi-layer welding are calculated. The results computed using the new model are compared against the experimental data of fusion zone geometry and thermal cycles. Hardness prediction in the heat-affected zone (HAZ) are made using Johnson-Mehl-Avrami (JMA) equation for solid-state phase transformation kinetics. The JMA parameters are extracted from the experimental data available in the literature. For comparison, a standard finite element heat conduction model is also developed to predict the thermal cycles and hardness distribution in the multi-pass, multi-layer weld. Expected Result: Results obtained using the molten pool dynamic simulation versus the finite element heat conduction model are compared. Specifically, the effects of convective heat transfer on the accuracy of the calculated thermal history, bead shape and size, and HAZ hardness distribution are examined.

Modeling, Grade 91 steel, Multi-pass multi-layer d↗
DOE OSTI2020

A gravo-aeroelastically scaled wind turbine rotor at field-prototype scale with strict structural requirements

A new sub-scale field-prototype design solution is developed to realize the dynamics, structural response, and distributed loads (gravitational, aerodynamic, centrifugal) that are characteristic of a full-scale large, modern wind turbine rotor. Prior work in sub-scale wind turbine testing has focused on matching aerodynamic/aero-elastic characteristics of full-scale rotors at wind tunnel scale. However, large-scale rotor designs must expand beyond this limited set of scaling parameters for cost-effective prototyping and meet strict requirements for structural safety for field testing. Here, the challenge lies in producing a structural design meeting two competing objectives: novel scaling objectives that prescribe the sub-scale blade to have low mass and stiffness; and traditional structural safety objectives that drive the design to have higher stiffness and mass. A 20% gravo-aeroelastically scaled wind turbine blade is developed successfully that satisfies these competing objectives. First, it achieved close agreement for non-dimensional tip deflection and flap-wise blade frequency (both within 2.1%) with a blade mass distribution constrained to produce target gravitational and centrifugal loads. Second, the entire blade structure was optimized to ensure a safe, manufacturable solution meeting strict strength requirements for a testing site that can experience up to 45 m/s wind gusts. The prototype-scale blade was fabricated and successfully proof-load tested.

17 WIND ENERGY↗
DOE OSTI2022

Predictive coarse-grained (CG) modeling of morphologies in polymer nanocomposites with specific and directional intermolecular interactions (Final Report)

The overarching goal of the proposed work was to develop predictive models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. The motivation behind studying materials with specific and directional interactions lies in the many desirable features these interactions provide when designing novel soft materials. Soft materials with specific and direction interactions (such as hydrogen bonds or H-bonds) can have a) thermally reversible phase behavior with different functions with varying temperature, b) precisely tuned nanostructure with desirable geometries that afford unique physical properties (e.g., color response, mechanical properties) and c) well-mixed/blended morphologies that are useful for variety of applications in energy field (e.g., materials for batteries require use of blended polymers where one domain gives superior mechanical properties and one domain promotes electrical conduction). Notably, biology makes extensive use of specific and directional interactions, in many cases based on H-bonds, to construct materials with precisely defined architectures and properties. Engineered soft materials with precisely tuned nanostructures and improved processiblity through thermoresponsive phase behavior are useful in numerous applications that are relevant to the Department of Energy (DOE) including high efficiency electronic devices, light-weight high-strength composite materials for batteries and fuel cells, and polymer membranes for separations, etc. While past computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis of new macromolecular soft materials for a wide variety of applications, the inability to capture small scale specific and directional interactions alongside macromolecular length and time scales represented a key limitation of most studies to date. Our work in this project addressed this grand challenge in computational materials chemistry, i.e., ability to model the anisotropic, directional, and specific interactions that govern the behavior of many macromolecular soft matter systems of interest, thus, has greatly expanded the predictive potential of simulations. Specifically the key outcomes were: successful development of new coarse-grained (CG) polymer models to study generic and specific polymer chemistries in which hydrogen-bonding interactions are dominant. These CG models were then used in molecular simulations to study structure and thermodynamics in polymer nanocomposites and blends; some studies were conducted in collaboration with experimentalists. We also published a perspective and a viewpoint which included some of the work we completed in this DOE project; we believe these perspective and viewpoint articles guide other researchers in the soft materials community on how to extend the computational approaches and models we have developed for the purposes of their studies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Recent grain-scale simulations of HMX and TATB have shown that predictions for hot spot formation in high explosives are particularly sensitive to accurate determinations of the pressure-dependent melt curve and the shear viscosity of the liquid phase. These physics terms are poorly constrained beyond ambient pressure for the explosive RDX. Here we adopt an all-atom modeling approach using molecular dynamics (MD) simulations to predict the melt curve of RDX near to detonation conditions (30 GPa) and determine the shear viscosity of the liquid as a function of temperature and pressure above the melt curve. Phase-coexistence simulations were used to determine the melt curve, which is predicted to vary by almost 1100 K as the pressure increases from 0 GPa to 30 GPa. Equilibrium MD simulations and the Green-Kubo formalism were used to obtain the pressure-temperature-dependent shear viscosity. The shear viscosity of RDX is predicted to be of similar magnitude to the viscosity of TATB at low GPa-range pressures, and to be roughly an order of magnitude lower than the viscosity of HMX. The temperature dependence of the shear viscosity is Arrhenius at a given pressure, and the exponential pre-factor and activation term exhibit a strong, yet complicated, pressure dependence. An empirical pressure-temperature dependent function for RDX shear viscosity is developed that simultaneously captures a wide range of MD predictions while taking an analytic form that extrapolates smoothly beyond the fitted regime. The relative strength of the pressure and temperature dependencies of these two physics terms is found to be of similar magnitude for RDX, HMX, and TATB, which motivates incorporating these results in future RDX grain-scale modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2024

When should PIC simulations be applied to atmospheric pressure plasmas? Impact of correlation heating

Abstract Molecular dynamics simulations are used to test when the particle-in-cell (PIC) method applies to atmospheric pressure plasmas. It is found that PIC applies only when the plasma density and macroparticle weight are sufficiently small because of two effects associated with correlation heating. The first is the physical effect of disorder-induced heating (DIH). This occurs if the plasma density is large enough that a species (typically ions) is strongly correlated in the sense that the Coulomb coupling parameter exceeds one. In this situation, DIH causes ions to rapidly heat following ionization. PIC is not well suited to capture DIH because doing so requires using a macroparticle weight of one and a grid that well resolves the physical interparticle spacing. These criteria render PIC intractable for macroscale domains. The second effect is a numerical error due to artificial correlation heating (ACH). ACH is like DIH in that it is caused by the Coulomb repulsion between particles, but differs in that it is a numerical effect caused by a macroparticle weight larger than one. Like DIH, it is associated with strong correlations. However, here the macroparticle coupling strength is found to scale as Γ w 2 / 3 , where Γ is the physical coupling strength and w is the macroparticle weight. So even if the physical coupling strength of a species is small, as is expected for electrons in atmospheric pressure plasmas, a sufficiently large macroparticle weight can cause the macroparticles to be strongly coupled and therefore heat due to ACH. Furthermore, it is shown that simulations in reduced dimensions exacerbate these issues.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Examining the Impacts of Microphysical-Dynamical Feedbacks on Convective Clouds in Different Aerosol Environments Using Enhanced Observational and Modeling Strategies

This project investigated how microphysical–dynamical feedbacks influence deep convective clouds across a range of aerosol conditions, storm lifecycles, and meteorological regimes, and how these sensitivities depend on the modeling framework used to represent convection and microphysics. Using the Aerosol, Cloud, Precipitation, and Climate (ACPC) Working Group model intercomparison simulations of isolated deep convection in the Houston region, we found a robust warm-phase aerosol response in most cloud-resolving models. Increased aerosol loading tended to suppress warm-rain production, increase cloud water, and reduce surface rainfall and near-surface evaporation. These impacts were typically strongest early in the convective lifecycle, with the largest aerosol-driven differences occurring during the first half of storm evolution. The ice-phase response, on the other hand, varied widely across modeling frameworks, and differed in sign, timing, and vertical structure. Ice microphysical pathways and parameterizations are therefore leading sources of uncertainty in aerosol–deep convection interactions. Theoretical analyses further suggested that aerosol-driven invigoration through cold-phase processes was much weaker than previously hypothesized for cold-based storms, and in warm-based storms could even reduce updraft strength. These results imply that any invigoration signal is more likely linked to warm-phase processes and peaks early in storm development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

High-velocity CP2 stars in the Galactic halo

The second subclass of chemically peculiar stars, the CP2 stars, are early-type stars exhibiting anomalous abundances with variable line strengths possibly also accompanied by photometric variability that typically belong to the Galactic disk. However, a small fraction of these objects were recently found to be located far from the Galactic plane and are thought to belong to the Galactic halo, which is unexpected for this class of objects. Our study investigates the halo membership of the proposed halo CP2 star candidates based on their velocities and Galactic orbits, to determine their points of origin. In addition, we searched for further halo CP2 star candidates using an as-yet-unpublished sample of CP stars. Our analysis relied on the astrometry from the early third Gaia data release and radial velocities based on the spectroscopy from LAMOST and SDSS, which was also employed in spectral classification. The light variability of the confirmed CP2 stars in our sample was analyzed using data from the ZTF and ATLAS surveys. After filtering our initial sample using kinematic and spectroscopic criteria, we identified six CP2 stars with kinematical properties consistent with a halo membership. The orbits of these stars are in agreement with an origin in the Galactic disk where they were probably ejected through dynamical interactions or in the binary supernova scenario, making them the first runaway CP2 stars known.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Brought to Light. I. Quantification of Disk Substructure in Dwarf Early-type Galaxies

Dwarf early-type galaxies (ETGs) display a rich diversity in their photometric, structural, and dynamical properties. In this work, we address their structural complexity by studying with deep imaging a sample of nine dwarf ETGs from the Virgo galaxy cluster, characterized by having faint disk features such as bars and spiral arms, that lie mostly hidden within the bright diffuse light of the galaxies. We present a new, robust method that aims to identify and extract the disk substructure embedded in these dwarf ETGs. The method consists in an iterative procedure that gradually separates a galaxy image into two components: the bright, dominant, diffuse component, and the much fainter, underlying disk component. By applying it to the dwarf ETG sample, we quantify their disk substructure and find that its relative contribution to the total galaxy light ranges between 2.2% and 6.4% within two effective radii. We test the reliability of the method, and prove that it is accurate in recovering the disk substructure we introduce in mock galaxy images, even at low disk-to-total light fractions of a few percent. As a potential application of the method, we perform a Fourier analysis on the extracted disk substructures and measure the orientation, length, and strength of the bars, as well as the pitch angle and strength of the spiral arms. We also briefly discuss a scenario based on the numerical simulations presented in our companion paper, Brought to Light II: Smith et al., in which we investigate the origins of the substructure in such dwarf systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Investigation into the instantaneous centre of rotation for enhanced design of floating offshore wind turbines

The dynamic behaviour of floating offshore wind turbines (FOWTs) involves complex interactions of multivariate loads from wind, waves, and currents, which result in complex motion characteristics. Although methods for analysing global motion responses are well-established, the time- and location-dependent kinematics remain underexplored. This paper investigates the instantaneous centre of rotation (ICR), a point of zero velocity at a time instance of general plane motion. Understanding and strategically positioning the ICR can reduce the dynamic motion in critical structural locations, enhancing the performance and structural robustness of FOWTs. The paper presents a method for computing the ICR using time-domain simulation results and proposes a statistical analysis approach suitable for design studies. Building on prior research, it examines the sensitivity of the ICR to external loading and design features, providing insights into how these factors influence motion response and how the motion response influences the statistics of the ICR, structural loads, and other performance metrics of interest. The study explores two FOWT configurations, a spar and a semisubmersible, identifying design variables that most effectively control the ICR statistics and identifying the ICR statistics most correlated with the responses of interest. Finally, through two case studies, we demonstrate how to apply these new insights in a practical design scenario. By adjusting the design variables most correlated with the ICR (fairlead vertical position and centre of mass for the spar and mooring line length and offset column diameter for the semisubmersible), we successfully modified the designs of the floating support structures to reduce the loads in the mooring lines, tower base, and blade roots, improving the ultimate strength and fatigue characteristics compared to the original designs.

17 WIND ENERGY↗
DOE OSTI2021

Molecular Insight into the β-Sheet Twist and Related Morphology of Self-Assembled Peptide Amphiphile Ribbons

Self-assembly of high-aspect-ratio filaments containing β-sheets has attracted much attention due to potential use in bioengineering and biomedicine. However, precisely predicting the assembled morphologies remains a grand challenge because of insufficient understanding of the self-assembly process. We employed an atomistic model to study the self-assembly of peptide amphiphiles (PAs) containing valine–glutamic acid (VE) dimeric repeats. By changing of the sequence length, the assembly morphology changes from flat ribbon to left-handed twisted ribbon, implying a relationship between β-sheet twist and strength of interstrand hydrogen bonds. The calculations are used to quantify this relationship including both magnitude and sign of the ribbon twist angle. Interestingly, a change in chirality is observed when we introduce the RGD epitope into the C-terminal of VE repeats, suggesting arginine and glycine’s role in suppressing right-handed β-sheet formation. Furthermore, this study provides insight into the relationship between β-sheet twist and self-assembled nanostructures including a possible design rule for PA self-assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A Comparison of Interface Growth Models Applied to Rayleigh–Taylor and Richtmyer–Meshkov Instabilities

Sophisticated numerical models that contain fluid interfaces rely upon interface evolution models to approximate the transition to turbulence near interfaces, in the presence of Rayleigh–Taylor (RTI) or Richtmyer–Meshkov (RMI) instability. Semi-analytical models have been developed in recent decades to predict the interface growth from an initial state into the nonlinear regime. Two of these models are considered in this study. They are the Goncharov and the z-models. Both of these interface models have strengths and weaknesses, which are examined here. Both of them have been implemented in the xRAGE compressible flow solver, which models fluid interfaces. The flow solver provides the fluids acceleration as a body force to the interface model. The purpose of such interface model is to evolve the early times of interface position as a subgrid model within a compressible flow simulation in order to then initialize a turbulence model. In this work, the interface models are assessed and compared for their evolution of RTI and RMI. The z-model performed better than the Goncharov model for all cases that were explored.

42 ENGINEERING↗
DOE OSTI2025

LDRD conclusion poster - Synthesizing Heterometallic Uranium Single Crystals to Understand the Influence of the Secondary Metals on Uranyl Axial Bond Strength

Understanding how transition metals influenced the chemistry of lanthanide and actinide (f-element) materials is critical for advancing separation technologies, materials design, and coordination chemistry. This project examined how incorporating first-row transition metals affected the structural and spectroscopic properties of f-element coordination polymers. In uranium(VI)-based systems synthesized with 2,6-pyridinedicarboxylic acid (PDC) ligands, single-crystal X-ray diffraction and Raman spectroscopy revealed that the presence of transition metals shortened the uranyl axial bond and induced a blue shift in its symmetric stretching vibration—evidence of increased bond strength. Electronic structure analysis, including Density of States (DOS) calculations using density functional theory (DFT), revealed altered orbital overlaps and highlighted the role of transition metal d-orbitals in modulating bonding. Raman modes were modeled using truncated structural fragments in collaboration with the University of Notre Dame, and although the predicted frequencies were lower than experimental values, they remained within expected ranges. In parallel, similar experiments with cerium (Ce) in the presence of cobalt (Co) and PDC demonstrated multi-step single-crystal-to-single-crystal transformations—behavior not observed in the uranium systems. Initial products included light yellow, orange, and polycrystalline materials. Single-crystal X-ray diffraction studies, conducted in collaboration with the Colorado School of Mines, identified the yellow phase as monometallic Ce(PDC)2(H2O)2·4H2O and the orange phase as heterometallic Ce2Co(PDC)4(H2O)6. After standing in solution for one week, both phases fully transformed into a dark yellow crystalline phase, [Ce3(PDC)5(H2O)8].6(H2O). Remarkably, this transformation was reversible—disturbing the equilibrium by removing some crystals caused reversion to the initial Ce(PDC)2(H2O)2·4H2O phase, highlighting dynamic behavior. All three structures were previously unreported. Solid-state UV-visible and Raman spectroscopy further distinguished these phases, revealing ligand-to-metal charge transfer involving Ce and characteristic d–d transitions from Co(II). The precise mechanism driving these transformations remained unclear; however, pH-dependent experiments confirmed that the transformation did not occur when the pH decreased. Overall, the project demonstrated that transition metals could be employed to tune bonding interactions, structural dimensionality, and optical properties in f-element materials, establishing new pathways for designing functional heterometallic systems. The work resulted in several novel structural discoveries and fostered productive collaborations with the University of Notre Dame and the Colorado School of Mines.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2023

Bead–Spring Simulation of Ionomer Melts—Studying the Effects of Chain-Length and Associating Group Fraction on Equilibrium Structure and Extensional Flow Behavior

Ionomers are associative polymers with diverse applications ranging from selective membranes and high-performance adhesives to abrasion- and chemical-resistant coatings, insulation layers, vacuum packaging, and foamed sheets. Within equilibrium melt, the ionic or associating groups are known to form thermally reversible, associative clusters whose presence can significantly affect the system’s mechanical, viscoelastic, and transport properties. It is, thus, of great interest to understand how to control such clusters’ size distribution, shape, and stability through the designed choice of polymer architecture and the ionic groups’ fraction, arrangement, and interaction strength. In this work, we represent linear associating polymers using a Kremer–Grest type bead–spring model and perform large-scale MD simulations to explore the effect of polymer chain-length (l) and fraction (f s ) of randomly placed associating groups on the size distribution and stability of formed clusters. We consider different chain-lengths (below and above entanglement), varying fractions of associating groups (represented by ‘sticky’ beads) between 5 and 20%, and a fixed sticky–sticky nonbond interaction strength of four times that between regular non-associating beads. For all melts containing associating groups the equilibrium structure factor S(q) displays a signature ionomer peak at low wave vector q whose intensity increases with increasing f s and l. The average cluster size Nc increases with f s . However, the effect of chain-length on Nc appears to be pronounced only at higher values of f s . Under extensional flows, the computed stress (and viscosity) is higher at higher f s and l regardless of strain rate. Beyond a critical strain rate, we observe fragmentation of the associative clusters, which has interesting effects on the stress/viscous response.

36 MATERIALS SCIENCE↗