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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors

Protein tyrosine phosphatase SHP2 is an oncoprotein associated with cancer as well as a potential immune modulator because of its role in the programmed cell death PD-L1/PD-1 pathway. In the preceding manuscript, we described the optimization of a fused, bicyclic screening hit for potency, selectivity, and physicochemical properties in order to further expand the chemical diversity of allosteric SHP2 inhibitors. In this manuscript, we describe the further expansion of our approach, morphing the fused, bicyclic system into a novel monocyclic pyrimidinone scaffold through our understanding of SAR and use of structure-based design. These studies led to the identification of SHP394 (1), an orally efficacious inhibitor of SHP2, with high lipophilic efficiency, improved potency, and enhanced pharmacokinetic properties. We also report other pyrimidinone analogues with favorable pharmacokinetic and potency profiles. Overall, this work improves upon our previously described allosteric inhibitors and exemplifies and extends the range of permissible chemical templates that inhibit SHP2 via the allosteric mechanism.

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

Discovery of a Wurtzite-like Cu 2 FeSnSe 4 Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe 2 Materials

I 2 -II-IV-VI 4 and I-III-VI 2 semiconductor nanocrystals have found applications in photovoltaics and other optoelectronic technologies because of their low toxicity and efficient light absorption into the near-infrared. Herein, we report the discovery of a metastable wurtzite-like polymorph of Cu 2 FeSnSe 4 , a member of the I 2 -II-IV-VI 4 family of semi-conductors containing only Earth-abundant metals. Density functional theory calculations on this metastable poly-morph of Cu 2 FeSnSe 4 indicate that it may be a superior semiconductor for solar energy and optoelectronics applications compared to the thermodynamically preferred stannite polymorph, since the former displays a sharper dispersion of energy levels near the conduction band minimum that can enhance electron mobility and suppress hot electron cooling. The experimental optical band gap was measured by the inverse logarithmic derivative method to be direct, in agreement with theory, and in the range of 1.48-1.59 eV. Mechanistic studies reveal that this metastable phase de-rives from intermediate Cu 3 Se 2 nanocrystals that serve as a structural template for the final hexagonal wurtzite-like product. We compare the chemistry of wurtzite-like Cu 2 FeSnSe 4 to the related CuFeSe 2 material system. Our experimental and computational comparisons between Cu 2 FeSnSe 4 and CuFeSe 2 help explain both the crystal chemistry of CuFeSe 2 that prevents it from forming wurtzite-like polymorphs and the essential role of Sn in stabilizing the metastable structure of Cu 2 FeSnSe 4 . Furthermore, this work provides insight into the importance of elemental composition when designing syntheses for metastable materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2017

Directly Observing Micelle Fusion and Growth in Solution by Liquid-Cell Transmission Electron Microscopy

Amphiphilic small molecules and polymers form commonplace nanoscale macromolecular compartments and bilayers, and as such are truly essential components in all cells and in many cellular processes. The nature of these architectures, including their formation, phase changes, and stimuli-response behaviors, is necessary for the most basic functions of life, and over the past half-century, these natural micellar structures have inspired a vast diversity of industrial products, from biomedicines to detergents, lubricants, and coatings. The importance of these materials and their ubiquity have made them the subject of intense investigation regarding their nanoscale dynamics with increasing interest in obtaining sufficient temporal and spatial resolution to directly observe nanoscale processes. However, the vast majority of experimental methods involve either bulk-averaging techniques including light, neutron, and X-ray scattering, or are static in nature including even the most advanced cryogenic transmission electron microscopy techniques. Here, we employ in situ liquid-cell transmission electron microscopy (LCTEM) to directly observe the evolution of individual amphiphilic block copolymer micellar nanoparticles in solution, in real time with nanometer spatial resolution. These observations, made on a proof-of-concept bioconjugate polymer amphiphile, revealed growth and evolution occurring by unimer addition processes and by particle-particle collision-and-fusion events. In conclusion, the experimental approach, combining direct LCTEM observation, quantitative analysis of LCTEM data, and correlated in silico simulations, provides a unique view of solvated soft matter nanoassemblies as they morph and evolve in time and space, enabling us to capture these phenomena in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Compliant rolling-contact architected materials for shape reconfigurability

Architected materials can achieve impressive shape-changing capabilities according to how their microarchitecture is engineered. Here we introduce an approach for dramatically advancing such capabilities by utilizing wrapped flexure straps to guide the rolling motions of tightly packed micro-cams that constitute the material’s microarchitecture. This approach enables high shape-morphing versatility and extreme ranges of deformation without accruing appreciable increases in strain energy or internal stress. Two-dimensional and three dimensional macroscale prototypes are demonstrated, and the analytical theory necessary to design the proposed materials is provided and packaged as a software tool. An approach that combines two-photon stereolithography and scanning holographic optical tweezers is demonstrated to enable the fabrication of the proposed materials at their intended microscale.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hyperbolic enhancement of photocurrent patterns in minimally twisted bilayer graphene

Quasi-periodic moiré patterns and their effect on electronic properties of twisted bilayer graphene have been intensely studied. At small twist angle θ, due to atomic reconstruction, the moiré superlattice morphs into a network of narrow domain walls separating micron-scale AB and BA stacking regions. We use scanning probe photocurrent imaging to resolve nanoscale variations of the Seebeck coefficient occurring at these domain walls. The observed features become enhanced in a range of mid-infrared frequencies where the hexagonal boron nitride substrate is optically hyperbolic. Our results illustrate the capabilities of the nano-photocurrent technique for probing nanoscale electronic inhomogeneities in two-dimensional materials.

42 ENGINEERING↗
DOE OSTI2026

Alignment switching in 3D-printed smectic liquid crystal elastomers

Extrusion-based additive manufacturing has emerged as a powerful platform for designing shape-morphing materials through controlled orientation. However, existing approaches primarily rely on a single mode of flow-induced alignment, limiting orientation programmability. Herein, we present a direct-ink-writing approach for smectic liquid crystal elastics that exploits two distinct alignment modes within a single ink. The smectic ink exhibits shear- and temperature-dependent orientation switching, enabling molecular alignment either perpendicular or parallel to the print direction. Combined rheological, X-ray, and molecular dynamics analyses reveal that this alignment inversion arises from the preservation or collapse of smectic layers under flow. This reversible switching encodes both contractile and elongational actuation within individual filaments, greatly expanding the design freedom of printed liquid crystal elastomers. We demonstrate 2D and 3D structures with diverse programmed shape transformations, highlighting the potential of this platform for adaptive soft actuators and architected functional materials.

Lee, Jin Hyeong [Pusan National University, Busan,↗
DOE OSTI2024

Material assembly from collective action of shape-changing polymers

Some animals form transient, responsive and solid-like ensembles through dynamic structural interactions. These ensembles demonstrate emergent responses such as spontaneous self-assembly, which are difficult to achieve in synthetic soft matter. In this work, we use shape-morphing units comprising responsive polymers to create solids that self-assemble, modulate their volume and disassemble on demand. The ensemble is composed of a responsive hydrogel, liquid crystal elastomer or semicrystalline polymer ribbons that reversibly bend or twist. The dispersions of these ribbons mechanically interlock, inducing reversible aggregation. The aggregated liquid crystal elastomer ribbons have a 12-fold increase in the yield stress compared with cooled dispersion and contract by 34% on heating. Ribbon type, concentration and shape dictate the aggregation and govern the global mechanical properties of the solid that forms. Coating liquid crystal elastomer ribbons with a liquid metal begets photoresponsive and electrically conductive aggregates, whereas seeding cells on hydrogel ribbons enables self-assembling three-dimensional scaffolds, providing a versatile platform for the design of dynamic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Fourier-transform spectroscopy of (4){sup 1}Σ{sup +} → A {sup 1}Σ{sup +} − b {sup 3}Π, A {sup 1}Σ{sup +} − b {sup 3}Π → X{sup 1}Σ{sup +}, and (1){sup 3} Δ{sub 1} → b{sup 3}Π{sub 0±} transitions in KCs and deperturbation treatment of A {sup 1}Σ{sup +} and b {sup 3}Π states

High resolution Fourier-transform spectroscopy data of term values in the spin-orbit (SO) coupled first excited A {sup 1}Σ{sup +} and b{sup 3}Π{sub 0±} states in KCs were obtained from (4){sup 1}Σ{sup +} → A {sup 1}Σ{sup +} − b {sup 3}Π, A {sup 1}Σ{sup +} − b {sup 3}Π → X{sup 1}Σ{sup +}, and (1){sup 3}Δ{sub 1} → b{sup 3}Π{sub 0±} spectra of laser-induced fluorescence (LIF). About 3000 new rovibronic term values of the A {sup 1}Σ{sup +} and b {sup 3}Π{sub Ω} states were obtained with an uncertainty about 0.01 cm{sup −1} and added to the previously obtained 3439 term values in Kruzins et al. [Phys. Rev. A 81, 042509 (2010)] and 30 term values of the b {sup 3}Π{sub 0{sup +}} state levels below the A {sup 1}Σ{sup +} state in Tamanis et al. [Phys. Rev. A 82, 032506 (2010)]. The data field was extended considerably, going down to vibrational level v{sub b} = 0 and up in energy to 13 814 cm{sup −1}, as compared to previously achieved v{sub b} = 14 and E = 13 250 cm{sup −1}. Overall 6431 e-symmetry term values of {sup 39}K{sup 133}Cs were included in 4 × 4 coupled-channel deperturbation analysis. The analytical Morse-Long-Range (MLR) function yielded empirical diabatic potentials for the A {sup 1}Σ{sup +} and b {sup 3}Π{sub 0{sup +}} states while the morphing of the SO ab initio points [J. T. Kim et al., J. Mol. Spectrosc. 256, 57 (2009)] provided the empirical diagonal and off-diagonal SO functions. Overall 98.5% of the fitted term values were reproduced with a rms (root mean square) uncertainty of 0.004 cm{sup −1}. The reliability of the model is proved by a good agreement of predicted and measured term values of the {sup 41}K{sup 133}Cs isotopologue, as well as of measured and calculated intensities of (4){sup 1}Σ{sup +} → A {sup 1}Σ{sup +} − b {sup 3}Π LIF progressions. Direct-potential-fit of low-lying v{sub b} levels of the b {sup 3}Π{sub 0{sup −}} component yielded the MLR potential which represents the 204 f-symmetry experimental term values with a rms uncertainty of 0.002 cm{sup −1}. The Ω-doubling of the b {sup 3}Π{sub 0} sub-state demonstrates a pronounced v{sub b}-dependent increase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Improved spectral data unfolding for radiochromic film imaging spectroscopy of laser-accelerated proton beams

An improved method to unfold the space-resolved proton energy distribution function of laser-accelerated proton beams using a layered, radiochromic film (RCF) detector stack has been developed. The method takes into account the reduced RCF response near the Bragg peak due to a high linear energy transfer (LET). This LET dependence of the active RCF layer has been measured, and published data have been re-interpreted to find a nonlinear saturation scaling of the RCF response with stopping power. Accounting for the LET effect increased the integrated particle yield by 25% after data unfolding. An iterative, analytical, space-resolved deconvolution of the RCF response functions from the measured dose was developed that does not rely on fitting. After the particle number unfold, three-dimensional interpolation is performed to determine the spatial proton beam distribution for proton energies in-between the RCF data points. Here, image morphing has been implemented as a novel interpolation method that takes into account the energy-dependent, changing beam topology.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Bifurcation of self-folded polygonal bilayers

Motivated by the self-assembly of natural systems, researchers have investigated the stimulus-responsive curving of thin-shell structures, which is also known as self-folding. Self-folding strategies not only offer possibilities to realize complicated shapes but also promise actuation at small length scales. Biaxial mismatch strain driven self-folding bilayers demonstrate bifurcation of equilibrium shapes (from quasi-axisymmetric doubly curved to approximately singly curved) during their stimulus-responsive morphing behavior. Being a structurally instable, bifurcation could be used to tune the self-folding behavior, and hence, a detailed understanding of this phenomenon is appealing from both fundamental and practical perspectives. In this work, we investigated the bifurcation behavior of self-folding bilayer polygons. For the mechanistic understanding, we developed finite element models of planar bilayers (consisting of a stimulus-responsive and a passive layer of material) that transform into 3D curved configurations. Our experiments with cross-linked Polydimethylsiloxane samples that change shapes in organic solvents confirmed our model predictions. Finally, we explored a design scheme to generate gripper-like architectures by avoiding the bifurcation of stimulus-responsive bilayers. Our research contributes to the broad field of self-assembly as the findings could motivate functional devices across multiple disciplines such as robotics, artificial muscles, therapeutic cargos, and reconfigurable biomedical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spatially varying colloidal phase behavior on multi-dimensional energy landscapes

A method is reported to determine equilibrium concentration profiles and local phase behavior for colloids on multi-dimensional energy landscapes. A general expression is derived based on local particle concentration and osmotic pressure differences that are balanced by forces on colloids due to energy landscape gradients. This analysis is applied to colloidal particles in high frequency AC electric fields within octupolar electrodes, where the energy landscape can be shaped in two dimensions. These results are also directly applicable to any particles having induced dipoles in spatially non-uniform electromagnetic fields. Predictions based on modelling colloids with an effective hard disk equation of state indicate inhomogeneous solid and fluid states coexisting on different shaped energy landscapes including multiple minima. Model predictions show excellent agreement with time-averaged Brownian Dynamic simulations at equilibrium. Findings demonstrate a general approach to understand colloidal phase behavior on energy landscapes due to external fields, which could enable control of colloidal microstructure on morphing energy landscapes and the inverse design of fields to assemble hierarchically structured colloidal materials.

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

Direct imaging of plasma waves using ultrafast electron microscopy

A femtosecond plasma imaging modality based on a new development of ultrafast electron microscope is introduced. We investigated the laser-induced formation of high-temperature electron microplasmas and their subsequent non-equilibrium evolution. Based on a straightforward field imaging principle, we directly retrieve detailed information about the plasma dynamics, including plasma wave structures, particle densities, and temperatures. We discover that directly subjected to a strong magnetic field, the photo-generated microplasmas manifest in novel transient cyclotron echoes and form new wave states across a broad range of field strengths and different laser fluences. Intriguingly, the transient cyclotron waves morph into a higher frequency upper-hybrid wave mode with the dephasing of local cyclotron dynamics. The quantitative real-space characterizations of the non-equilibrium plasma systems demonstrate the feasibilities of a new microscope system in studying the plasma dynamics or transient electric fields with high spatiotemporal resolutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Tailoring magnetization reversal of a single-domain bar nanomagnet via its end geometry

Nanoscale single-domain bar magnets are building blocks for a variety of fundamental and applied mesoscopic magnetic systems, such as artificial spin ices, magnetic shape-morphing microbots, and magnetic majority logic gates. The magnetization reversal switching field of the bar nanomagnets is a crucial parameter that determines the physical properties and functionalities of their constituted artificial systems. Previous methods on tuning the magnetization reversal switching field of a bar nanomagnet usually relied on modifying its aspect ratio, such as its length, width, and/or thickness. Here, we show that the switching field of a bar nanomagnet saturates when extending its length beyond a certain value, preventing further tailoring of the magnetization reversal via aspect ratios. We showcase a highly tunable switching field of a bar nanomagnet by tailoring its end geometry without altering its size. This provides an easy method to control the magnetization reversal of a single-domain bar nanomagnet. It would enable new research and/or applications, such as designing artificial spin ices with additional tuning parameters, engineering magnetic microbots with more flexibility, and developing magnetic quantum-dot cellular automata systems for low power computing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of outer-cylinder rotation on the radially heated Taylor–Couette flow

A Taylor–Couette setup with radial heating is considered where a Boussinesq fluid is sheared in the annular region between two concentric, independently rotating cylinders maintained at different temperatures. Linear stability analysis is performed to determine the Taylor number for the onset of instability. Two radius ratios corresponding to wide and thin gaps with several rotation rate ratios are considered. The rotation of the outer cylinder is found to have a general stabilizing effect on the stability threshold as compared to pure inner-cylinder rotation, with a few exceptions. The radial heating sets up an axial flow which breaks the reflection symmetry of isothermal Taylor–Couette flow in the axial coordinate. This symmetry breaking separates linear stability thresholds, and we find the fastest growing modes with both positive and negative azimuthal numbers for different parameters. Another important finding of the current study is the discovery of unstable modes in the Rayleigh-stable regime. Furthermore, closed disconnected neutral curves (CDNCs) are observed for both wide and thin gaps which can separate from or merge into open neutral–stability curves. Alternatively, CDNCs can also morph into open neutral stability curves as the rotation rate ratio is changed. CDNCs are observed to be sensitive to changes in control parameters, and their appearance/disappearance is shown to induce discontinuous jumps in the critical Taylor number. Finally, for both wide and thin gaps, the fastest-growing modes found in the pure corotation case are shown to have their origins in the instability islands at smaller values of rotation rate ratios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Investigation of tearing mode stability near ideal stability boundaries via asymptotic matching techniques

A number of improvements to the TJ toroidal tearing mode code [Fitzpatrick, Phys. Plasmas 31, 102507 (2024)] are documented. The TJ code is also successfully benchmarked against the STRIDE toroidal tearing mode code [Glasser and Koleman, Phys. Plasmas 25, 082502 (2018)]. Finally, the new capabilities of the TJ code are used to investigate the stability of tearing modes in tokamak plasmas as an ideal stability boundary, associated with either an external-kink or an internal-kink mode, is approached. All elements of the tearing stability matrix are found to tend to infinity as an ideal stability boundary is approached. Furthermore, as the stability boundary is approached, the eigenfunctions of the various tearing modes in the plasma, which are decoupled by sheared plasma rotation, are all found to morph into that of the marginally stable ideal mode. However, the growth-rates and real frequencies of the various “ideal-tearing-modes” are different from one another. Moreover, the growth-rate of the ideal-tearing-mode that reconnects magnetic flux at the rational surface that lies closest to the edge of the plasma is the one that tends to a very large value as the stability boundary is approached. A relatively simple test for ideal stability that is capable of detecting stability boundaries for external-kink and internal-kink modes, even in the presence of a very close-fitting ideal wall, is described and verified.

FOS: Physical sciences↗
DOE OSTI2020

Scale-free, programmable design of morphable chain loops of kilobots and colloidal motors

Micron-scale robots require systems that can morph into arbitrary target configurations controlled by external agents such as heat, light, electricity, and chemical environment. Achieving this behavior using conventional approaches is challenging because the available materials at these scales are not programmable like their macroscopic counterparts. To overcome this challenge, we propose a design strategy to make a robotic machine that is both programmable and compatible with colloidal-scale physics. Our strategy uses motors in the form of active colloidal particles that constantly propel forward. We sequence these motors end-to-end in a closed chain forming a two-dimensional loop that folds under its mechanical constraints. We encode the target loop shape and its motion by regulating six design parameters, each scale-invariant and achievable at the colloidal scale. We demonstrate the plausibility of our design strategy using centimeter-scale robots called kilobots . We use Brownian dynamics simulation to explore the large design space beyond that possible with kilobots, and present an analytical theory to aid the design process. Multiple loops can also be fused together to achieve several complex shapes and robotic behaviors, demonstrated by folding a letter shape “M,” a dynamic gripper , and a dynamic pacman . The material-agnostic, scale-free, and programmable nature of our design enables building a variety of reconfigurable and autonomous robots at both colloidal scales and macroscales.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A linear merging methodology for high-resolution precipitation products using spatiotemporal regression

Currently, the only viable option for a global precipitation product is the merger of several precipitation products from different modalities. In this article, we develop a linear merging methodology based on spatiotemporal regression. Four highresolution precipitation products (HRPPs), obtained through methods including the Climate Prediction Center's Morphing (CMORPH), Geostationary Operational Environmental Satellite-Based Auto-Estimator (GOES-AE), GOES-Based Hydro-Estimator (GOES-HE) and Self-Calibrating Multivariate Precipitation Retrieval (SCAMPR) algorithms, are used in this study. The merged data are evaluated against the Arkansas Red Basin River Forecast Center's (ABRFC's) ground-based rainfall product. The evaluation is performed using the Heidke skill score (HSS) for four seasons, from summer 2007 to spring 2008, and for two different rainfall detection thresholds. It is shown that the merged data outperform all the other products in seven out of eight cases. A key innovation of this machine learning method is that only 6% of the validation data are used for the initial training. The sensitivity of the algorithm to location, distribution of training data, selection of input data sets and seasons is also analysed and presented.

Turlapaty, Anish C↗