Reconstructing the intrinsic potential energy landscape of interfacial interactions with thermally modulated force spectroscopy
Not Available
Liu, Alan Y. (ORCID:0000000213980568)↗
SEARCH · Search NASA
Results for “force reconstruction”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Evaluation of RMI Ejecta Sourcing from Reconstructed Interfaces in 2D FLAG Flyer-Plate Simulations
This study investigates the performance of RMI ejecta sourcing from a reconstructed interface in two-dimensional FLAG ejecta flyer-plate simulations. Enabling the RMI ejecta model to operate on reconstructed interfaces has been a longstanding challenge in FLAG, limiting its applicability to experiments in which interface reconstruction is not required. Addressing this limitation is therefore an important step toward expanding the model’s predictive capability. The first phase of this effort focused on identifying a flyer-plate/target configuration that produces large ejecta clouds from two distinct shocks using the standard RMI ejecta model. A series of simulations examined the effects of flyer composition, layer thickness, and mesh resolution on shock structure and ejecta formation. VISAR traces were used to evaluate shock timing and identify configurations that produced a clear double-shock response. A copper middle-layer flyer with a doubled tin layer yielded the most favorable shock characteristics and was selected as the baseline configuration. After confirming this configuration performed as expected when running a reference FLAG version, it became the basis for three simulations: (1) a standard two-dimensional ejecta flyer-plate calculation using a reference FLAG version, (2) the same calculation with the reconstructed interface option enabled, and (3) a calculation employing ALE strategies to force the ejecta model to operate on the reconstructed interface. While the baseline simulation produced the expected ejecta response, the reconstructed interface approach did not result in measurable ejecta, indicating that this capability remains under development. These results highlight both the progress made and the remaining challenges in extending the RMI ejecta model to reconstructed interfaces.
36 MATERIALS SCIENCE↗
Explaining Forcing Efficacy With Pattern Effect and State Dependence
The magnitude of global surface temperature change in response to unit radiative forcing depends on the type and magnitude of forcing agent—a concept known as a “forcing efficacy.” However, the mechanisms behind the forcing efficacy are still unclear. In this study, we perform a set of simulations using CESM1 to calculate the efficacy of 10 different forcing agents defined in terms of fixed-SST effective radiative forcing, and then use a Green's function approach to show that each forcing efficacy can be largely understood in terms of the radiative feedbacks associated with the different surface temperature patterns induced by the forcing agents (a pattern effect). We also quantify how the state dependence of feedbacks on global mean surface temperature anomalies impacts forcing efficacies. The results show that the forcing efficacy can be well reconstructed with a combination of pattern effect and state dependence.
58 GEOSCIENCES↗
Image Gradient Decomposition for Parallel and Memory-Efficient Ptychographic Reconstruction
Ptychography is a popular microscopic imaging modality for many scientific discoveries and sets the record for highest image resolution. Unfortunately, the high image resolution for ptychographic reconstruction requires significant amount of memory and computations, forcing many applications to compromise their image resolution in exchange for a smaller memory footprint and a shorter reconstruction time. In this paper, we propose a novel image gradient decomposition method that significantly reduces the memory footprint for ptychographic reconstruction by tessellating image gradients and diffraction measurements into tiles. In addition, we propose a parallel image gradient decomposition method that enables asynchronous point-to-point communications and parallel pipelining with minimal overhead on a large number of GPUs. Our experiments on a Titanate material dataset (PbTiO3) with 16632 probe locations show that our Gradient Decomposition algorithm reduces memory footprint by 51 times. In addition, it achieves time-to-solution within 2.2 minutes by scaling to 4158 GPUs with a super-linear strong scaling efficiency at 364% compared to runtimes at 6 GPUs. This performance is 2.7 times more memory efficient, 9 times more scalable and 86 times faster than the state-of-the-art algorithm.
Wang, Xiao↗
High-speed mapping of surface charge dynamics using sparse scanning Kelvin probe force microscopy
Unraveling local dynamic charge processes is vital for progress in diverse fields, from microelectronics to energy storage. This relies on the ability to map charge carrier motion across multiple length- and timescales and understanding how these processes interact with the inherent material heterogeneities. Towards addressing this challenge, we introduce high-speed sparse scanning Kelvin probe force microscopy, which combines sparse scanning and image reconstruction. This approach is shown to enable sub-second imaging (>3 frames per second) of nanoscale charge dynamics, representing several orders of magnitude improvement over traditional Kelvin probe force microscopy imaging rates. Bridging this improved spatiotemporal resolution with macroscale device measurements, we successfully visualize electrochemically mediated diffusion of mobile surface ions on a LaAlO 3 /SrTiO 3 planar device. Such processes are known to impact band-alignment and charge-transfer dynamics at these heterointerfaces. Furthermore, we monitor the diffusion of oxygen vacancies at the single grain level in polycrystalline TiO 2 . Through temperature-dependent measurements, we identify a charge diffusion activation energy of 0.18 eV, in good agreement with previously reported values and confirmed by DFT calculations. Together, these findings highlight the effectiveness and versatility of our method in understanding ionic charge carrier motion in microelectronics or nanoscale material systems.
25 ENERGY STORAGE↗
Operation-Induced BiVO4 Surface Reconstruction Modulates Photoelectrochemical Glycerol Photooxidation Stability and Activity
Abstract Operation-induced surface reconstruction of photoelectrodes is underexplored as a path to control stability and performance. We show how adaptive junctions form via surface reconstruction of BiVO4 during glycerol photooxidation and how these surfaces affect electrolyte-dependent kinetics and durability. Preferential V dissolution in both acidic and alkaline media forms a Bi-rich layer. In situ measurements through a dual-working-electrode platform quantify the changes in photovoltage and charge-transfer resistance derived from adaptive junction formation, while enabling quantitative separation of the driving forces for charge separation and interfacial catalysis. The reconstructed surface in acidic media improves hole-transfer kinetics, functions as a glycerol-oxidation catalyst, and imparts photostability. Surface reconstruction in alkaline media exhibits the opposite behavior, impeding hole injection. This instability is mitigated by trace Ni2+ ions, which drive in situ surface activation without cocatalyst pre-deposition. This study shows the significance of surface reconstruction in the design of durable photoelectrodes for applications targeting organic electro-oxidation.
Yang, Jin Wook↗
Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides
Abstract Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have attracted tremendous interest as functional materials due to their exceptionally diverse and tunable properties, especially in their edges. In addition to the conventional armchair and zigzag edges common to hexagonal 2D materials, more complex edge reconstructions can be realized through careful control over the synthesis conditions. However, the whole family of synthesizable, reconstructed edges remains poorly studied. Here, we develop a computational approach integrating ensemble-generation, force-relaxation, and electronic-structure calculations to systematically and efficiently discover additional reconstructed edges and screen their functional properties. Using MoS 2 as a model system, we screened hundreds of edge-reconstruction to discover over 160 reconstructed edges to be more stable than the conventional ones. More excitingly, we discovered nine new synthesizable reconstructred edges with record thermodynamic stability, in addition to successfully reproducing three recently synthesized edges. We also find our predicted reconstructed edges to have multi-functional properties—they show near optimal hydrogen evolution activity over the conventional edges, ideal for catalyzing hydrogen-evolution reaction (HER) and also exhibit half-metallicity with a broad variation in magnetic moments, making them uniquely suitable for nanospintronic applications. Our work reveals the existence of a wide family of synthesizable, reconstructed edges in 2D TMDCs and opens a new materials-by-design paradigm of ‘intrinsic’ edge engineering multifunctionality in 2D materials.
Hu, Guoxiang (ORCID:0000000329428564)↗
Reconstructing phase-resolved hysteresis loops from first-order reversal curves
The first order reversal curve (FORC) method is a magnetometry based technique used to capture nanoscale magnetic phase separation and interactions with macroscopic measurements using minor hysteresis loop analysis. This makes the FORC technique a powerful tool in the analysis of complex systems which cannot be effectively probed using localized techniques. However, recovering quantitative details about the identified phases which can be compared to traditionally measured metrics remains an enigmatic challenge. We demonstrate a technique to reconstruct phase-resolved magnetic hysteresis loops by selectively integrating the measured FORC distribution. From these minor loops, the traditional metrics—including the coercivity and saturation field, and the remanent and saturation magnetization—can be determined. In order to perform this analysis, special consideration must be paid to the accurate quantitative management of the so-called reversible features. This technique is demonstrated on three representative materials systems, high anisotropy FeCuPt thin-films, Fe nanodots, and SmCo/Fe exchange spring magnet films, and shows excellent agreement with the direct measured major loop, as well as the phase separated loops.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Imaging mechanism for hyperspectral scanning probe microscopy via Gaussian process modelling
We investigate the ability to reconstruct and derive spatial structure from sparsely sampled 3D piezoresponse force microcopy data, captured using the band-excitation (BE) technique, via Gaussian Process (GP) methods. Even for weakly informative priors, GP methods allow unambiguous determination of the characteristic length scales of the imaging process both in spatial and frequency domains. We further show that BE data set tends to be oversampled in the spatial domains, with ~30% of original data set sufficient for high-quality reconstruction, potentially enabling faster BE imaging. At the same time, reliable reconstruction along the frequency domain requires the resonance peak to be within the measured band. This behavior suggests the optimal strategy for the BE imaging on unknown samples. Finally, we discuss how GP can be used for automated experimentation in SPM, by combining GP regression with non-rectangular scans.
47 OTHER INSTRUMENTATION↗
Ocean circulation and climate variability in the northern South China Sea during the Greek Minimum derived from coral Δ 14 C and Sr/Ca records
Ocean circulation transports heat, salt and nutrients, and has profound impacts on the marine environment and climate change. However, the seasonal to centennial variations of the paleocirculation of the South China Sea (SCS) and their driving forces are still unclear due to limited records. Here we reconstructed a high-resolution Δ 14 C record of a coral from Sanya to investigate the seasonal variations of the SCS ocean circulation around 2300 cal yr BP during a grand solar minimum (GSM) period. The seasonal Δ 14 C variability shows the influence of coastal upwelling caused by the East Asian Summer Monsoon (EASM) in summer and the effect of water intrusion from the western Pacific Ocean driven by the Kuroshio Intrusion (KI) in winter. Here we compiled the marine radiocarbon reservoir correction (ΔR) records since 2500 cal yr BP, which indicate a gradual decrease of upwelling significantly correlated with the EASM. Comparisons with other climate records suggest that both the EASM and KI may regulate the ocean circulation variability on centennial time scales. As a good index of the sea surface temperature (SST), our Sr/Ca record and spectral analysis results show a low temperature and a low frequency of El Niño-Southern Oscillation (ENSO) events around 2300 cal yr BP. Moreover, the composite coral Sr/Ca-SST and ENSO index records since 2500 cal yr BP show relatively low SST and weak ENSO during GSMs, supporting the modulation of tropical SST and ENSO by solar activity. Our study has provided high-resolution proxy data and revealed the driving forces of ocean circulation and climate change in the SCS at multiple time scales, which should be considered in further modeling work.
54 ENVIRONMENTAL SCIENCES↗
Selecting 1D projections for 2D tomography reconstruction
Previous works on reconstructing the 4D phase space using tomography require optimal selection of projection views to achieve accurate reconstruction. In 2D reconstruction, the process is straightforward, as an object can be evenly sampled by dividing the angles evenly. However, extending this concept from 2D to 4D is not intuitive. This work demonstrates that quaternions can be used to more effectively describe views in 4D and introduces the Fibonacci Flower algorithm and repulsive force algorithm to evenly space views in 4D space in order to achieve higher reconstruction accuracy.
Accelerator Physics↗
Automated piezoresponse force microscopy domain tracking during fast thermally stimulated phase transition in CuInP 2 S 6
Real-time tracking of dynamic nanoscale processes such as phase transitions by scanning probe microscopy is a challenging task, typically requiring extensive and laborious human supervision. Smart strategies to track specific regions of interest (ROI) in the system during such transformations in a fast and automated manner are necessary to study the evolution of the microscopic changes in such dynamic systems. In this work, we realize automated ROI tracking in piezoresponse force microscopy during a fast (≈0.8 °C s –1 ) thermally stimulated ferroelectric-to-paraelectric phase transition in CuInP 2 S 6 . We use a combination of fast (1 frame per second) sparse scanning with compressed sensing image reconstruction and real-time offset correction via phase cross correlation. The applied methodology enables in situ fast and automated functional nanoscale characterization of a certain ROI during external stimulation that generates sample drift and changes local functionality.
36 MATERIALS SCIENCE↗
Microscopic Origin of Polarization Charges at Ga N / ( Al , Ga ) N Interfaces
GaN/(Al,Ga)N heterojunctions are at the heart of high-electron-mobility transistors that are being adopted for high-power and high-frequency applications. The strong polarization fields present at this interface significantly enhance the density of the two-dimensional electron gas (2DEG) that is confined on the Ga N side of the junction. The microscopic origin of these electrons has been debated over the years: after excluding that they would be contributed by bulk donors, a model that identifies surface states on the (Al, Ga)N surface as the source of electrons has become widely adopted. Recently, it has become clear, however, that the measured density of surface states is insufficient to account for the high electron density in the 2DEG. Here we demonstrate, based on state-of-the-art first-principles calculations, that the source of electrons is intrinsic to the overall structure and that the negative charge in the 2DEG is balanced by fixed charge on the surface. We perform a rigorous study of polarization, using our recently developed methodology for quantifying polarization fields within the finite-sized systems that can be addressed with density-functional calculations. The results show that the electrons that appear in the 2DEG originate locally at the interface, and that the net charge at the interface is predominantly compensated by fixed charge on the surface, rather than surface states. We elucidate the source of this fixed charge and associate it with surface reconstructions or the presence of heterovalent impurities (such as oxygen). Our results force a reassessment of the impact of surface states on the density of the 2DEG: rather than serving as a supply of electrons, the surface states mainly act to pin the Fermi level. Our conclusions allow a fresh interpretation of experimental observations and allow devising guidelines for optimizing carrier densities in the 2DEG.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Toward Fully Soft and Multifunctional Shape Sensing via Optical Waveguide Arrays
For soft bodies, surface deformation and pressure provide proprioceptive and exteroceptive information, including body configuration, body compliance, and external forces. We develop a sheet sensor with a fully soft sensing surface that provides surface shape reconstruction using optical waveguide arrays. The waveguides are fabricated to achieve a tunable linear response to bi‐directional bending curvature, and the waveguide arrays are configured to differentiate between ambiguous shapes. We characterize the waveguide performance, relating curvature sensitivity to the core's surface roughness. Synergy of waveguide responses reduces the number of sensing elements required and achieves damage resilience. Using waveguide sensitivity to pressure, we also demonstrate feasibility for exteroception. We demonstrate the multifunctional sensing capability by wrapping the sheet around an upper arm, showcasing joint motion and external force sensing. Integrated into or applied onto surfaces of robotic or living systems, this design can be implemented in applications such as virtual reality, teleoperation, physical therapy, and soft robotics.
Yu, Qifan [Department of Mechanical Engineering Ma↗
Capturing thin structures in VOF simulations with two-plane reconstruction
A novel interface reconstruction strategy for volume of fluid (VOF) methods is introduced that represents the liquid-gas interface as two planes that co-exist within a single computational cell. In comparison to the piecewise linear interface calculation (PLIC), this new algorithm greatly improves the accuracy of the reconstruction, in particular when dealing with thin structures such as films. The placement of the two planes requires the solution of a non-linear optimization problem in six dimensions, which has the potential to be overly expensive. Further, an efficient solution to this optimization problem is presented here that exploits two key ideas: an algorithm for extracting multiple plane orientations from transported surface data, and an efficient and mass-conserving distance-finding algorithm that accounts for two planes with arbitrary orientation. Additionally, a simple and robust strategy is presented to accurately represent the surface tension forces produced at the interface of subgrid-thickness films. The performance of this new VOF reconstruction is demonstrated on several test cases that illustrate the capability to handle arbitrarily thin films.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Landscape evolution under the southern Laurentide Ice Sheet
Subglacial landscapes, revealed in regions of recent ice-sheet retreat, provide a window into ice-sheet dynamics and interactions with evolving subglacial topography. Here, we document landscape evolution beneath the southern Laurentide Ice Sheet of North America since the end of the Pliocene, 2.6 million years (Ma) ago, by reconstructing the isostatically adjusted preglacial surface and modern bedrock topography at 250 m horizontal resolution. We use flow routing to reconstruct drainage networks and river longitudinal profiles, revealing the pattern and extent of their glacially forced reorganization. The overall mean Quaternary (2.6 Ma ago to present) erosion rate is 27 m/Ma, rising within ice-streaming corridors to 35 m/Ma (and locally reaching 400 m/Ma) and falling to 22 m/Ma in non–ice-streaming regions. Our results suggest that subglacial erosion was sufficient to lower the southern Laurentide Ice Sheet into warmer environments, thereby enhancing ablation and reducing ice-sheet extent over time.
54 ENVIRONMENTAL SCIENCES↗
Dynamic Construction, Perception, and Remodeling of Plant Cell Walls
Plant cell walls are dynamic structures that are synthesized by plants to provide durable coverings for the delicate cells they encase. They are made of polysaccharides, proteins, and other biomolecules and have evolved to withstand large amounts of physical force and to resist external attack by herbivores and pathogens but can in many cases expand, contract, and undergo controlled degradation and reconstruction to facilitate developmental transitions and regulate plant physiology and reproduction. Recent advances in genetics, microscopy, biochemistry, structural biology, and physical characterization methods have revealed a diverse set of mechanisms by which plant cells dynamically monitor and regulate the composition and architecture of their cell walls, but much remains to be discovered about how the nanoscale assembly of these remarkable structures underpins the majestic forms and vital ecological functions achieved by plants.
biofuels (including algae and biomass), bio-inspir↗
Lacustrine leaf wax hydrogen isotopes indicate strong regional climate feedbacks in Beringia since the last ice age
The Late-Quaternary climate of Beringia remains unresolved despite the region's role in modulating glacial-interglacial climate and as the likely conduit for human dispersal into the Americas. In this work, we investigate Beringian temperature change using an ~32,000-year lacustrine record of leaf wax hydrogen isotope ratios (δ2Hwax) from Arctic Alaska. Based on Monte Carlo iterations accounting for multiple sources of uncertainty, the reconstructed summertime temperatures were ~3 °C colder (range: –8 to +3 °C) during the Last Glacial Maximum (LGM; 21-25 ka) than the pre-industrial era (PI; 2–0.1 ka). This ice-age summer cooling is substantially smaller than in other parts of the Arctic, reflecting altered atmospheric circulation and increased continentality which weakened glacial cooling in the region. Deglacial warming was punctuated by abrupt events that are largely synchronous with events seen in Greenland ice cores that originate in the North Atlantic but which are also controlled locally, such as by the opening of the Bering Strait between 13.4 and 11 ka. Our reconstruction, together with climate modeling experiments, indicates that Beringia responds more strongly to North Atlantic freshwater forcing under modern-day, open-Bering Strait conditions than under glacial conditions. Furthermore, a 2 °C increase (Monte Carlo range: –1 to +5 °C) over the anthropogenic era reverses a 6 °C decline (Monte Carlo range: –10 to 0 °C) through the Holocene, indicating that recent warming in Arctic Alaska has not surpassed peak Holocene summer warmth.
54 ENVIRONMENTAL SCIENCES↗