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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Impact of a New Cloud Microphysics Parameterization on the Simulations of Mesoscale Convective Systems in E3SM

Abstract Mesoscale convective systems (MCSs) are one of the most climatically significant forms of convection because of their large role in water and energy cycles. The mesoscale features associated with MCS are difficult to represent in climate models because the relevant dynamics and physics are absent or poorly represented with coarse model resolution (∼100 km). Using a regionally refined model (RRM) with 0.25° grid spacing embedded in the Energy Exascale Earth System Model (E3SM), we explore the impact of cloud microphysics parameterizations on the simulation of precipitation, particularly MCS precipitation over the contiguous United States. The Predicted Particle Properties (P3) cloud microphysics scheme has been modified and implemented into E3SM to overcome the limitations of the default Morrison and Gettelman (MG2) scheme in which rimed precipitating ice particles (graupel/hail) are absent and frozen particles are artificially partitioned into cloud ice and snow. We show that P3 improves the simulation of precipitation statistics including frequency distribution compared with MG2 with a limited effect on the diurnal cycle. P3 predicts higher hourly rain rates, resulting in 20% more MCSs and a higher total MCS precipitation (4.4%) compared to MG2, agreeing better with observations. The improvements with P3 mainly result from improved representations of ice microphysics, which not only produces higher rain rates through melting but also leads to a stronger large‐scale ascending motion by releasing more latent heating. This study suggests that improving microphysics parameterization is important for simulating MCS precipitation as future climate model resolutions continue to increase.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A molecular dynamics survey study of impact-induced amorphization in yttria nanoparticles

The impact of a single yttria (Y 2 O 3 ) nanoparticle onto a yttria substrate was studied as a function of particle velocity (300–1200 m/s) and diameter (5–12 nm) for three particle orientations and two substrate orientations using molecular dynamics simulations. Impacts resulted in minimal dislocation motion but extensive disordering of the crystal lattice without approaching the melting temperature. The resulting amorphous microstructure was both precisely coincident with plastic strain and retained until the end of the simulation, suggesting a deformation mechanism of amorphization-facilitated viscous flow. Further analysis revealed that the degree of amorphization depended primarily on the impact velocity and secondarily on the orientations of the particle and substrate, with significant second-order effects from variable interactions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid–vacuum interface

In this work, we induce and investigate the coarsening and melting dynamics of an initially static nanoparticle colloidal monolayer at an ionic liquid–vacuum interface, driven by a focused, scanning electron beam. Coarsening occurs through grain interface migration and larger-scale motions such as grain rotations, often facilitated by sliding dislocations. The progressive decrease in area fraction that drives melting of the monolayer is explained using an electrowetting model whereby particles at the interface are solvated once their accumulating charge recruits sufficient counterions to subsume the particle. Subject to stochastic particle removal from the monolayer, melting is recapitulated in simulations with a Lennard-Jones potential. This new driving mechanism for colloidal systems, whose dynamical timescales we show can be controlled with the accelerating voltage, opens the possibility to manipulate particle interactions dynamically without need to vary particle intrinsic properties or surface treatments. Furthermore, the decrease in particle size availed by electron imaging presents opportunities to observe force and time scales in a lesser-explored regime intermediate between typical colloidal and molecular systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Shear Response of Ionizable Polymer Melts at the Crossover from Ionomers to Polyelectrolytes

Nonlinear shear response of polymers is affected by inherent barriers for diffusive motion, including entanglements and topology. In ionizable polymers, ionic clusters further constrain the intrinsic dynamics of the polymers, significantly enhancing their viscosity. Here, using fully atomistic molecular dynamics simulations, the nonlinear shear response of ionizable polymers is presented, across the transition from the ionomer regime where distinctive clusters dominate the structure to the polyelectrolyte regime where clusters percolate, in polystyrene randomly sulfonated with fractions of SO 3 − groups of f = 0.20 and 0.35, in pristine and tetrahydrofuran (THF) swollen polyelectrolyte melts. For f = 0.20, the ionic clusters first fracture into smaller clusters followed by splitting into individual ionic groups and eventually reform. At higher f, the clusters morph in shape but do not break under high shear. At very high shear rates, all of the chains stretch and recoil rapidly. As the shear rate is reduced, some chains stretch and recoil, while others remain largely unaffected by the shear. Macroscopically, for all systems, the shear viscosity displays initially an elastic response, followed by nonlinear shear stress overshoot and, eventually, a steady state. The evolution of viscosity with time and shear reflects that of the ionizable domains.

cluster chemistry↗
DOE OSTI2020

In-Situ Visualization of Long-Range Defect Interactions at the Edge of Melting

Connecting a bulk material’s microscopic defects to its macroscopic properties is an age-old problem in materials science. Long-range interactions between dislocations (line defects) are known to play a key role in how materials deform or melt, but we lack the tools to connect these dynamics to the macroscopic properties. We introduce time-resolved dark-field X-ray microscopy to directly visualize how dislocations move and interact over hundreds of micrometers, deep inside bulk aluminum. With real-time movies, we reveal the thermally activated motion and interactions of dislocations that comprise a boundary, and show how weakened binding forces inhomogeneously destabilize the structure at 99% of the melting temperature. Connecting dynamics of the microstructure to its stability, we provide important opportunities to guide and validate multiscale models that are yet untested.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Boundary layer description of directional polymer crystallisation

Nearly fifty years ago Lovinger and Gryte suggested that the directional crystallization of a polymer was analogous to the quiescent isothermal crystallization experiment but at a supercooling where the crystal growth velocity was equal to the velocity of the moving front. Our experiments showed that this equivalence holds in a detailed manner at low directional velocities. To understand the underlying physics of these situations, we modeled the motion of a crystallization front in a liquid where the left side boundary is suddenly lowered below the melting point (Stefan's problem) but with the modification that the crystallization kinetics follow a version of the Avrami model. Our numerical results surprisingly showed that the results of the polymer analog track with the Stefan results which were derived for a simple liquid that crystallizes completely at its melting point; in particular, the position of the crystal growth-front evolved with time exactly as in the Stefan problem. The numerical solution also showed that the temperature in the immediate vicinity of the growth-front decreased with increasing front velocity, which is in line with Lovinger and Gryte's ansatz. To provide a clear theoretical understanding of these numerical results we derive a boundary layer solution to the governing coupled differential equations of the polymer problem. The analytical results are in agreement with our observations from experiments and numerical computations but show that this equivalence between the small molecule and polymer analog only holds in the limit where the crystallization enthalpy is much larger than the rate at which heat is conducted away in the polymer. In particular, in the context of the temperature profile, the enthalpy generated by the crystallisation process which is spread out over a narrow spatial region can be approximated as a point source whose location and temperature correspond to the Lovinger–Gryte ansatz.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microscopic Theory of Long-Time Center-of-Mass Self-Diffusion and Anomalous Transport in Ring Polymer Liquids

We construct a microscopic theory at the level of segment-scale correlated space–time intermolecular forces for the long-time center-of-mass (CM) diffusion constant and intermediate-time non-Fickian transport in dense solutions and melts of ring polymers. The approach combines ideas of polymer, colloid, and liquid-state statistical mechanics to quantify how the multifractal intra-ring conformational structure and inter-ring packing correlations determine dynamic caging constraints and time-dependent friction. Breakdown of Rouse theory is predicted to occur due to length scale-dependent temporal correlation of forces exerted on pairs of tagged ring segments from surrounding polymers. At large enough degrees of polymerization (N), a stronger scaling of the CM diffusion constant (D ∝ N –2 ) is predicted, with a crossover N D proportional to the product of the system-specific macromolecular volume fraction and dimensionless compressibility. In analogy with caging effects in glass-forming fluids, the theory does appear to begin to fail at sufficiently high N/N D for the center-of-mass diffusivity, likely due to another crossover to an even slower activated transport regime. However, use of N/N D with the theoretically predicted N D , in conjunction with dynamic blob scaling ideas for local Rouse friction, collapses semidilute and concentrated solution simulation data onto a master curve. Based on the same physical ideas employed to predict the diffusion constant, a generalized Langevin equation description is formulated for intermediate-time CM transport. It predicts two subdiffusive regimes that emerge due to the self-similar nature of internal ring structure. Analytic and numerical predictions for the apparent non-Fickian exponent as a function of time, N/N D and dimensionless compressibility, the evolution of the maximum degree of subdiffusive motion with N/N D , and the time scale for recovering Fickian diffusion are made, all of which are in good accordance with melt simulations. Furthermore, the present work sets the stage to address activated dynamics and glass formation on the macromolecular scale.

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

Grain Growth and Coarsening Dynamics in a Compositionally Asymmetric Block Copolymer Revealed by X-ray Photon Correlation Spectroscopy

The dynamics of nanostructured soft materials crucially impact their associated macroscopic material properties, yet they are often difficult to measure due to spatiotemporal limitations of conventional instrumentation. Herein, we use X-ray photon correlation spectroscopy (XPCS) to directly observe particle-scale dynamics during grain growth and coarsening in a BCC- forming diblock polymer melt, with specific attention to the distribution of structural relaxation times associated with the interplanar (110) distance. Following sample quenching from the disordered state, these dynamical phenomena surprisingly exhibit little dependence on time and thermal quench depth. We posit that these relaxations stem from collective particle motions during grain rotation. We also observe unusual internally-referenced heterodyne correlations, which enable measurements of speed distributions within the sample. In this work, these speeds are significantly slower and appear at much longer annealing times than those previously reported during grain nucleation and growth in microphase separated block polymer melts. Drawing on analogies between polycrystalline hard and soft materials, we ascribe these speed distributions to misorientation-dependent grain boundary migration during ordered domain coarsening and anomalously fast, cooperative string-like particle motion along the grain boundaries. Thus, these coherent X-ray measurements provide new opportunities to interrogate grain boundary structure and dynamics in polycrystalline soft materials.

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

Nanoscale inhomogeneity of charge density waves dynamics in La 2-x Sr x NiO 4

While stripe phases with broken rotational symmetry of charge density are known to emerge in doped strongly correlated perovskites, the dynamics and heterogeneity of spatial ordering remain elusive. Here we shed light on the temperature dependent lattice motion and the spatial nanoscale phase separation of charge density wave order in the archetypal striped phase in La 2-x Sr x NiO 4+y (LSNO) perovskite using X-ray photon correlation spectroscopy (XPCS) joint with scanning micro X-ray diffraction (SµXRD). While it is known that the CDW in 1/8 doped cuprates shows a remarkable stability we report the CDW motion dynamics by XPCS in nickelates with an anomalous quantum glass regime at low temperature, T < 65 K, and the expected thermal melting at higher temperature 65 < T < 120 K. The nanoscale CDW puddles with a shorter correlation length are more mobile than CDW puddles with a longer correlation length. The direct imaging of nanoscale spatial inhomogeneity of CDW by scanning micro X-ray diffraction (SµXRD) shows a nanoscale landscape of percolating short range dynamic CDW puddles competing with large quasi-static CDW puddles giving rise to a novel form of nanoscale phase separation of the incommensurate stripes order landscape.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dynamics of polymer segments, polymer chains, and nanoparticles in polymer nanocomposite melts: A review

The addition of nanoparticles (NPs) to a polymer matrix, forming a polymer nanocomposite (PNC), is known to alter the microscopic dynamic processes of both species which leads to unique macroscopic material properties of the PNC. Because the NPs and polymers have overlapping characteristic length, time, and energy scales, the interactions within these materials are complex and the dynamics are interrelated. In this review, we present an overview of experimental, simulation, and theoretical results that probe multi-scale polymer and nanoparticle dynamics in polymer nanocomposites and navigate the dense parameter space presented by these multicomponent systems. Although a variety of PNC systems are mentioned, we focus this discussion on linear thermoplastics filled with hard spherical or cylindrical NPs in the melt state. We begin by introducing PNCs, the dynamic processes within them, and the importance of dynamics for properties and processing. At the smallest length and time scales, we discuss segmental dynamics in PNCs, including the role of polymer attributes, NP attributes, and NP-polymer interactions. Then, we present measurements of collective motions and intermediate (Rouse) dynamics in various PNC materials. At longer length and time scales, we discuss polymer center-of-mass diffusion in PNCs with either spherical or anisotropic NPs. We then explore the dynamics of the NPs in PNCs and polymer melts, including theoretical predictions, simulation results, and experimental observations. Lastly, we note some of the remaining challenges in probing dynamics in PNC materials and fundamentally studying PNCs more generally.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantifying Single-Ion Transport in Percolated Ionic Aggregates of Polymer Melts

Single-ion conducting polymers such as ionomers are promising battery electrolyte materials, but it is critical to understand how rates and mechanisms of free cation transport depend on the nanoscale aggregation of cations and polymer-bound anions. We perform coarse-grained molecular dynamics simulations of ionomer melts to understand cation mobility as a function of polymer architecture, background relative permittivity, and corresponding ionic aggregate morphology. In systems exhibiting percolated ionic aggregates, cations diffuse via stepping motions along the ionic aggregates. These diffusivities can be quantitatively predicted by calculating the lifetimes of continuous association between oppositely charged ions, which equal the time scales of the stepping (diffusive) motions. In contrast, predicting cation diffusivity for systems with isolated ionic aggregates requires another time scale. Finally, our results suggest that to improve conductivity the Coulombic interaction strength should be strong enough to favor percolated aggregates but weak enough to facilitate ion dissociation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Characterization of Embedded Sensors in Stainless Steel Test Articles and Design/Planning for MAGNET Testing

The nuclear industry is pursuing microreactors that can be factory assembled and deployed to remote regions for reliable power generation. One class of microreactors uses a monolithic metal core block coupled to heat pipes for heat rejection, which results in significant thermal stresses in the monolithic structures. This work describes the initial characterization and test plan for evaluating stainless steel test articles fabricated with embedded sensors for measuring heat pipe performance limits, as well as spatially distributed temperatures and strains during electrically heated thermal testing. The electrically heated testing will be performed in the non-nuclear Microreactor Agile Non-Nuclear Testbed and Single Primary Heat Extraction and Removal Emulator facilities located at Idaho National Laboratory. The goals of these tests are to (1) accurately monitor temperature and strain distributions that result from differential thermal expansion in the test articles and (2) quantify heat rejection limits of heat pipes as a function of operating temperature and working fluid during steady-state and transient operations. More generally, the ability to monitor component and system health during microreactor operation is attractive for providing a high sensor density to inform a limited number of microreactor operators to ultimately reduce operation and maintenance costs and move toward semi-autonomous operation. This report discusses the characterization of embedded thermocouples and fiber optic sensors in relevant test articles, including cylindrical pipes and hexagonal monolithic test articles for heat pipe-based reactors. The sensors were embedded by placing them in machined channels and then building up additional material by using ultrasonic additive manufacturing (UAM). UAM is a solid-state welding process that uses downward pressure and a lateral scrubbing motion to bond thin metal foils to a base material layer by layer. The ultrasonic welding process relies on the plastic deformation of the metal—as opposed to typical melting and solidification—to break oxide scales and bond the metal layers. The characterization of these embedded sensors included evaluating fiber optic signal attenuation, observing residual strain in the fibers, investigating microstructural and mechanical aspects, and demonstrating the sensors under various thermal loads and acoustic vibrations. Post-embedding characterization showed a fine grain structure (<1 μm) near the interfaces of the bonded foils as a result of severe deformation from the welding process. A large increase in hardness was observed at the foil interfaces and the fiber/matrix interface compared with the bulk matrix. Even when compared with the SS304 interfaces, the higher hardness observed around the embedded fiber suggests a higher degree of deformation due to the soft metal coating around the silica fiber core. The distributed fiber-optic temperature sensors and embedded thermocouples reliably measured temperature distributions during steady-state and transient thermal testing. The embedded fiber-optic sensors reliably measured strain during both transient and steady-state testing and properly identified resonant frequencies during acoustic testing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Tracking of Marangoni driven motion during laser powder bed fusion

Laser Powder Bed Fusion (LPBF) can be used to create Functionally Graded Materials (FGMs) by selectively distributing property augmenting particles throughout the build matrix. With this method parts can be created with nonhomogeneous properties tuned to spatially varied, pre-determined design constraints. To unlock this capability, the fluid motion that occurs in the molten liquid phase must be thoroughly understood. More importantly, the actual tracking of motion during the LPBF process is needed. Further, a numerical model of heat transfer and fluid flow in LPBF process was created. Using results from the model the motion of particles starting at many different locations was tracked. The average change in position for these particles based on starting location was calculated. The effects of non-dimensional parameters on melt pool size were examined. These results were validated experimentally and compared to what is available in the literature.

42 ENGINEERING↗
DOE OSTI2022

Ultrasonic rivet joining of dissimilar materials

A method for joining dissimilar materials is provided. The method includes a solid-state joining process in which a rivet is plunged into a predrilled hole in a top workpiece. When the rivet contacts the bottom workpiece, ultrasonic vibration by oscillatory motion of a sonotrode, such as horizontal, vertical, or rotational motion, creates frictional heat at the interface between the rivet and the lower workpiece. With the aid of frictional heat and axial compression, metallurgical bonding is achieved at the interface between the rivet and the bottom sheet, while being below the melting temperature of the bottom workpiece. The sonotrode is retracted while the rivet remains.

Lim, Yong Chae↗
DOE OSTI2025

The ion-ion correlations in organic ionic plastic crystal

Organic ionic plastic crystals (OIPCs) are emerging as promising electrolyte materials for solid-state batteries. However, despite the fast ionic diffusion, OIPCs exhibit relatively low DC conductivity in solid phases caused by strong ion-ion correlations that suppress charge transport. To understand the origin of this suppression, we performed a study of ion dynamics in the OIPC 1-Ethyl-1-methylpyrrolidinium bis (trifluoromethyl sulfonyl) imide [P 12 ][TFSI] utilizing dielectric spectroscopy, light scattering, and Nuclear Magnetic Resonance diffusometry. Comparison of the results obtained in this study with the published earlier results on an OIPC with a completely different structure (Diethyl(methyl)(isobutyl)phosphonium Hexafluorophosphate [P 1,2,2,4 ][PF 6 ]) revealed strong similarities in ion dynamics in both systems. Unlike DC conductivity, which may drop more than ten times between melted and solid phases, diffusion of anions and cations remains high and does not show strong changes at phase transition. The conductivity spectra in the broad frequency range demonstrate unusual shapes in solid phases with an additional step separating fast local ion motions from suppressed long-range charge diffusion controlling DC conductivity. We suggested that in solid phases, anions and cations can jump only between the specific ion sites defined by the crystalline structure. These constraints lead to strong cation-cation and anion-anion correlations strongly suppressing long-range charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal–liquid interface featuring an increase up to a maximum at 10–30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson–Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue ‘Transport phenomena in complex systems (part 1)’.

Science & Technology - Other Topics↗
DOE OSTI2019

Emergent Relationships Among Sea Ice, Longwave Radiation, and the Beaufort High Circulation Exposed Through Parameter Uncertainty Analysis

Using a perturbed parameter ensemble of a coupled climate model, emerging relationships are identified between sea ice area, net surface longwave radiation, and the atmospheric circulation over the Beaufort gyre. There is a strong positive correlation between sea ice area and the net longwave radiation over the ocean-ice surface during the melting season and a negative correlation during the freezing season. The mechanisms responsible for the longwave radiation balance at the surface are mainly driven by sea ice variations in the freezing season and by clouds in the melting season. A strong positive (negative) correlation is also found between the fall (summer) total sea ice area in the Arctic and the sea level pressure over the Beaufort High region. It is argued that as sea ice coverage is lost, static stability losses are severe in fall, resulting in enhanced evaporation, vertical motions, and weakening of the general large-scale anticyclonic circulation of the Beaufort High.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Controlling colloidal crystals via morphing energy landscapes and reinforcement learning

We report a feedback control method to remove grain boundaries and produce circular shaped colloidal crystals using morphing energy landscapes and reinforcement learning–based policies. We demonstrate this approach in optical microscopy and computer simulation experiments for colloidal particles in ac electric fields. First, we discover how tunable energy landscape shapes and orientations enhance grain boundary motion and crystal morphology relaxation. Next, reinforcement learning is used to develop an optimized control policy to actuate morphing energy landscapes to produce defect-free crystals orders of magnitude faster than natural relaxation times. Morphing energy landscapes mechanistically enable rapid crystal repair via anisotropic stresses to control defect and shape relaxation without melting. This method is scalable for up to at least N = 10 3 particles with mean process times scaling as N 0.5 . Further scalability is possible by controlling parallel local energy landscapes (e.g., periodic landscapes) to generate large-scale global defect-free hierarchical structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗