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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 OSTI2021

A Study of the Interaction, Morphology, and Structure in Trypsin-Epigallocatechin-3-Gallate Complexes

Understanding the interaction between proteins and polyphenols is of significance to food industries. The aim of this research was to investigate the mode of aggregation for trypsin-EGCG (Epigallocatechin-3-gallate) complexes. For this, the complex was characterized by fluorescence spectroscopy, circular dichroism (CD) spectra, small-angel X-ray scattering (SAXS), and atomic force microscope (AFM) techniques. The results showed that the fluorescence intensity of trypsin-EGCG complexes decreased with increasing the concentration of EGCG, indicating that the interaction between trypsin and EGCG resulted in changes in the microenvironment around fluorescent amino acid residues. The results of CD analysis showed conformational changes in trypsin after binding with EGCG. The results from SAXS analysis showed that the addition of EGCG results in the formation of aggregates of trypsin-EGCG complexes, and increasing the concentration of EGCG resulted in larger aggregates. AFM images showed that the trypsin-EGCG complex formed aggregates of irregular ellipsoidal shapes with the size of about 200 × 400 × 200 nm, with EGCG interconnecting the trypsin particles. Overall, according to these results, it was concluded that the large aggregates of trypsin-EGCG complexes are formed from several small aggregates that are interconnected. The results of this study shed some light on the interaction between digestive enzymes and EGCG.

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

In vitro investigation of protein assembly by combined microscopy and infrared spectroscopy at the nanometer scale

The nanoscale structure and dynamics of proteins on surfaces has been extensively studied using various imaging techniques, such as transmission electron microscopy and atomic force microscopy (AFM) in liquid environments. These powerful imaging techniques, however, can potentially damage or perturb delicate biological material and do not provide chemical information, which prevents a fundamental understanding of the dynamic processes underlying their evolution under physiological conditions. Here, we use a platform developed in our laboratory that enables acquisition of infrared (IR) spectroscopy and AFM images of biological material in physiological liquids with nanometer resolution in a cell closed by atomically thin graphene membranes transparent to IR photons. In this work, we studied the self-assembly process of S-layer proteins at the graphene-aqueous solution interface. The graphene acts also as the membrane separating the solution containing the proteins and Ca 2+ ions from the AFM tip, thus eliminating sample damage and contamination effects. The formation of S-layer protein lattices and their structural evolution was monitored by AFM and by recording the amide I and II IR absorption bands, which reveal the noncovalent interaction between proteins and their response to the environment, including ionic strength and solvation. Our measurement platform opens unique opportunities to study biological material and soft materials in general.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Roadmap for Photonics with 2D Materials

Triggered by advances in atomic-layer exfoliation and growth techniques, along with the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or a few atomic layers, two-dimensional (2D) materials such as graphene, transition metal dichalcogenides (TMDs), and other van der Waals (vdW) crystals now constitute a broad research field expanding in multiple directions through the combination of layer stacking and twisting, nanofabrication, surface-science methods, and integration into nanostructured environments. Photonics encompasses a multidisciplinary subset of those directions, where 2D materials contribute remarkable nonlinearities, long-lived and ultraconfined polaritons, strong excitons, topological and chiral effects, susceptibility to external stimuli, accessibility, robustness, and a completely new range of photonic materials based on layer stacking, gating, and the formation of moiré patterns. These properties are being leveraged to develop applications in electro-optical modulation, light emission and detection, imaging and metasurfaces, integrated optics, sensing, and quantum physics across a broad spectral range extending from the far-infrared to the ultraviolet, as well as enabling hybridization with spin and momentum textures of electronic band structures and magnetic degrees of freedom. The rapid expansion of photonics with 2D materials as a dynamic research arena is yielding breakthroughs, which this Roadmap summarizes while identifying challenges and opportunities for future goals and how to meet them through a wide collection of topical sections prepared by leading practitioners.

2D materials↗
DOE OSTI2021

In-situ quantification of the surface roughness for facile fabrications of atomically smooth thin films

Here in this work we present an in-situ technique to quantify the layer-by-layer roughness of thin films and heterostructures by measuring the spectral profile of the reflection high-energy electron diffraction (RHEED). The characteristic features of the diffraction spot, including the vertical to lateral size ratio c/b and the asymmetrical ratio c 1 /c 2 along the vertical direction, are found to be quantitatively dependent on the surface roughness. The quantitative relationships between them are established and discussed for different incident angles of high-energy electrons. As an example, the surface roughnesses of LaCoO 3 films grown at different temperatures are obtained using such an in-situ technique, which are confirmed by the ex-situ atomic force microscopy. Moreover, the in-situ measured layer-by-layer roughness oscillations of two LaCoO 3 films are demonstrated, revealing drastically different information from the intensity oscillations. The experiments assisted with the in-situ technique demonstrate an outstanding high resolution down to similar to ~0.1 Å. Therefore, the new quantitative RHEED technique with real-time feedbacks significantly escalates the thin film synthesis efficiency, especially for achieving atomically smooth surfaces and interfaces. It opens up new prospects for future generations of thin film growth, such as the artificial intelligence-assisted thin film growth.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Quantifying Atomically Dispersed Catalysts Using Deep Learning Assisted Microscopy

The catalytic performance of atomically dispersed catalysts (ADCs) is greatly influenced by their atomic configurations, such as atom–atom distances, clustering of atoms into dimers and trimers, and their distributions. Scanning transmission electron microscopy (STEM) is a powerful technique for imaging ADCs at the atomic scale; however, most STEM analyses of ADCs thus far have relied on human labeling, making it difficult to analyze large data sets. Here, we introduce a convolutional neural network (CNN)-based algorithm capable of quantifying the spatial arrangement of different adatom configurations. The algorithm was tested on different ADCs with varying support crystallinity and homogeneity. Results show that our algorithm can accurately identify atom positions and effectively analyze large data sets. Here, this work provides a robust method to overcome a major bottleneck in STEM analysis for ADC catalyst research. We highlight the potential of this method to serve as an on-the-fly analysis tool for catalysts in future in situ microscopy experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Direct imaging of electron density with a scanning transmission electron microscope

Abstract Recent studies of secondary electron (SE) emission in scanning transmission electron microscopes suggest that material’s properties such as electrical conductivity, connectivity, and work function can be probed with atomic scale resolution using a technique known as secondary electron e-beam-induced current (SEEBIC). Here, we apply the SEEBIC imaging technique to a stacked 2D heterostructure device to reveal the spatially resolved electron density of an encapsulated WSe 2 layer. We find that the double Se lattice site shows higher emission than the W site, which is at odds with first-principles modelling of valence ionization of an isolated WSe 2 cluster. These results illustrate that atomic level SEEBIC contrast within a single material is possible and that an enhanced understanding of atomic scale SE emission is required to account for the observed contrast. In turn, this suggests that, in the future, subtle information about interlayer bonding and the effect on electron orbitals could be directly revealed with this technique.

36 MATERIALS SCIENCE↗
DOE OSTI2025

ATOMIC AND MICROSTRUCTURAL ORIGINS OF STORED ENERGY RELEASE IN NEUTRON-IRRADIATED SILICON CARBIDE

Here, we employ a combination of advanced synchrotron-based scattering characterization techniques to understand and unravel the atomic origins of the colossal stored energy release in neutron irradiated silicon carbide. The quantification of the neutron irradiation-induced defects, and their impact on the structureproperty relationship is important for the design and safe operation of advanced fission and fusion reactors. Our experimental results show that the atomic structure in the as irradiated samples is significantly perturbed due to a large fraction of vacancy and interstitial type defects that lead to complex microstructures and additional components in the x-ray diffraction and pair distribution function results. We directly correlate the stored energy release to the recovery of the sub-lattices, with pair distribution function analysis highlighting that the carbon interstitial and vacancy-type defects contribute to stored energy more than those of silicon. We find these results to be striking and believe our discoveries to be timely and noteworthy given the technological importance of silicon carbide to the nuclear fission and fusion communities.

Sprouster, D.J.↗
DOE OSTI2021

Recent progress and future prospects of atomic layer deposition to prepare/modify solid-state electrolytes and interfaces between electrodes for next-generation lithium batteries

Lithium ion batteries (LIBs) are encouraging electrochemical devices with remarkable properties including a high energy/power density, fast charging capability, and low self-discharge rate. Further increase in energy density as well as safe usage is needed for next-generation LIBs in electric transportation vehicles. Solid-state electrolytes (SSEs) are very promising for high-performance LIBs since they enable improved safety along with increased energy density compared to flammable liquid organic electrolytes. However, utilizing SSEs with a Li metal anode is very challenging due to the possibility of undesired side reactions and the formation of an unstable solid-electrolyte interphase. Therefore, it is critical to enhance the stability of SSEs against the Li anode. One feasible approach is to form a thin and conductive interlayer between the Li anode and solid-state electrolyte. Atomic layer deposition (ALD) is a unique technique for conformal coating of complex 3D structures with finely controlled film thickness (at the atomic scale). ALD coating on the surface of SSEs can be adopted for engineering solid-electrolyte interfaces with desired attributes and improved stability. In this review paper, we have discussed recent progress in implementing the ALD technique for depositing thin layers on various SSE configurations including lithium phosphorus oxynitride (LiPON), garnets, oxides, perovskites, sulphides, Li 3 BO 3 –Li 2 CO 3 (LBCO), and sodium super ionic conductors (NASICON). We have also highlighted the major areas for future research and development in the field. We believe that this review will be very helpful for directing future research on implementing ALD for synthesizing stable and high-performance SSEs with an engineered solid-electrolyte interface for next-generation electrochemical devices (e.g., Li-ion batteries, supercapacitors, and flow batteries).

36 MATERIALS SCIENCE↗
DOE OSTI2021

AlCl 3 -Dosed Si(100)-2 × 1: Adsorbates, Chlorinated Al Chains, and Incorporated Al

The adsorption of AlCl 3 on Si(100) and the effect of annealing the AlCl 3 -dosed substrate were studied to reveal key surface processes for the development of atomic-precision, acceptor-doping techniques. This investigation was performed via scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations. At room temperature, AlCl 3 readily adsorbed to the Si substrate dimers and dissociated to form a variety of species. Annealing the AlCl 3 -dosed substrate at temperatures below 450 °C produced unique chlorinated aluminum chains (CACs) elongated along the Si(100) dimer row direction. An atomic model for the chains is proposed with supporting DFT calculations. Al was incorporated into the Si substrate upon annealing at 450 °C and above, and Cl desorption was observed for temperatures beyond 450 °C. Al-incorporated samples were encapsulated in Si and characterized by secondary ion mass spectrometry (SIMS) depth profiling to quantify the Al atom concentration, which was found to be in excess of 10 20 cm –3 across a ~2.7 nm-thick δ-doped region. Here, the Al concentration achieved here and the processing parameters utilized promote AlCl 3 as a viable gaseous precursor for novel acceptor-doped Si materials and devices for quantum computing.

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

Toward quantum Monte Carlo forces on heavier ions: Scaling properties

Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades because of their importance with spectroscopic observables and geometry optimization. Here, we benchmark the accuracy and computational cost of QMC forces. The zero-variance zero-bias (ZVZB) force estimator is used in standard variational and diffusion Monte Carlo simulations with mean-field based trial wavefunctions and atomic pseudopotentials. Statistical force uncertainties are obtained with a recently developed regression technique for heavy tailed QMC data [P. Lopez Rios and G. J. Conduit, Phys. Rev. E 99, 063312 (2019)]. By considering selected atoms and dimers with elements ranging from H to Zn (1 ≤ Z eff ≤ 20), we assess the accuracy and the computational cost of ZVZB forces as the effective pseudopotential valence charge, Z eff , increases. We find that the costs of QMC energies and forces approximately follow simple power laws in Zeff. The force uncertainty grows more rapidly, leading to a best case cost scaling relationship of approximately Z e ff 6.5 ( 3 ) for diffusion Monte Carlo. We find that the accessible system size at fixed computational cost scales as Z e ff − 2 , insensitive to model assumptions or the use of the “space warp” variance-reduction technique. Our results predict the practical cost of obtaining forces for a range of materials, such as transition metal oxides where QMC forces have yet to be applied, and underscore the importance of further developing force variance-reduction techniques, particularly for atoms with high Z eff .

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

Eisenbud–Wigner–Smith time delay in atom–laser interactions

We report recent development of ultrafast measurement techniques on the sub-femtosecond time scale has enabled us to see the atom–laser interaction in real time. One of the important observables to study the temporally resolved dynamics is the various time delay in the process. Time delays is an experimentally measurable quantity, where the time is not. Time delays in quantum collisions and in photoionization/photodetachment of atomic and molecular systems is reviewed. The formalisms of time delay in the context of quantum collisions by Eisenbud and Wigner that by Smith and their equivalence is discussed. The time-reversal symmetry between solutions with outgoing and ingoing wave boundary conditions allow us to interpret photoionization/photodetachment as half-scattering. Subsequently, the formalism of Eisenbud–Wigner–Smith time delay is extended in photoionization/photodetachment from collisions. We discuss that the time delay can be written as a self-adjoint quantum operator which depicts its measurability. On the experimental side, the measurement protocols are reviewed for attosecond streaking and RABBITT. Along with the EWS time delay, the measurement introduces an additional (which is negative) time delay. From the measurement of total delay and an analytical/numerical estimate of the measurement induced part, one gets the EWS time delay in the process. A few illustrative examples of studies on time delay are given to get a flavour of the outstanding advances made in this field in the last two decades.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Pair distribution function analysis of nano-object assemblies

The atomic pair distribution function (aPDF) analysis technique, also known as the total scattering method, which considers both Bragg and diffuse scattering, has been used extensively to probe local atomic arrangements in crystalline and disordered materials. In contrast, there have been limited applications of the PDF in self-assembled nanomaterials, which represent a class of materials built from nanoscale objects, such as nano-colloids, micelles and proteins. As distinguished from atoms, nano-objects have polydispersity in size and shape, and such form-factor effects complicate the application of PDF analysis to nano-systems. Here, in this paper, the application of the PDF is extended to spherical nano-object assemblies and the formulae for the nano-PDF (nPDF) are derived, showing some differences from the aPDF. By numerical simulations, the properties of the nPDF (peak broadening and pattern profile) are studied systematically as a function of structural features, such as nano-object parameters (size and size polydispersity) and assembly structural features (size, shape, structure type and lattice disorder), and of data processing parameters ( q cut-off and `missing' data in ultra-small-angle regions). The nPDF analysis method is found to provide an effective route to revealing not only nanoscale but also mesoscale structural properties, for example the morphology of a nano-assembly.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Cumulative fidelity of large-momentum-transfer clock atom interferometers in the presence of laser noise

Clock atom interferometry is an emerging technique in precision measurements that is particularly well suited for sensitivity enhancement through large momentum transfer (LMT). While current systems have demonstrated momentum separations of several hundreds of photon momenta, next-generation quantum sensors are targeting an LMT enhancement factor beyond 10 4 . However, the viability of LMT clock interferometers has recently come into question due to the potential impact of laser frequency noise. Here, in this work, we resolve this concern by analyzing the cumulative fidelity of sequential state inversions in an LMT atom interferometer. We show that the population error from 𝑛 pulses applied from alternating directions scales linearly with 𝑛. This is a significant advantage over the 𝑛 2 scaling that occurs when probing a two-level system 𝑛 times from the same direction. We further show that contributions to the interferometer signal from parasitic paths generated by imperfect pulses are negligible, for any loss mechanism. These results establish that laser frequency noise is not a practical limitation for the development of high-fidelity LMT clock atom interferometers.

Mach-Zehnder atom interferometry↗
DOE OSTI2022

Non-Intrusive Measurements Using Femtosecond Laser in Atmospheric Pressure Plasma Jet

Femto-second (fs) lasers offer state-of-the art non-intrusive diagnostic capabilities in plasma flow environments. The diagnostics in plasma flows using a fs-laser that are relevant to this proposal include Two-photon Absorption Laser Induced Fluorescence (TALIF) for measuring the number density of an atomic species, and Femto-second Laser Electronic Excitation Tagging (FLEET) for performing velocity measurements in plasma flows. Various aspects of these diagnostics using fs-lasers are still an active domain of research. The TALIF technique has been used to measure the number density of atomic species in various plasma flow environments like atmospheric pressure plasma jet (APPJ) and arc-jet flows. This technique utilizes a fs-laser to excite an atomic species and the subsequent relaxation process through fluorescence is recorded to make measurements. A narrow band-pass filter is used to isolate the fluorescence signal that is in the infra-red regime. However, broad-band background emissions can potentially pass through the filter and induce noise in the TALIF signal. Particularly, arc-jet plasma flows inherently contain background emissions. In such plasma flow environments, in addition to the filter, the background-subtraction technique will play an important role in reducing the noise that is induced in the number density measurements using TALIF. The proposed research focuses on evaluating the effectiveness of a background-subtraction technique by measuring atomic oxygen using a femtosecond (fs) TALIF in APPJ with induced background emissions and comparing measurements obtained without inducing the emissions. Therefore, by quantifying the changes in the signal-to-noise ratio caused by a background-subtraction technique applied for APPJ, it will enable a better understanding of the uncertainties in the background subtracted fs-TALIF measurements for arc-jet plasma flows. In addition to this, FLEET will be used to obtain velocity in the APPJ, and the impact of background emissions will be analyzed. Under this effort, the experimenters and research personnel will gain the technical know-how in the operational and theoretical aspects of the advanced fs-laser-based diagnostic techniques. The knowledge gained in this process will then also directly be applied to a separate ONR funded project at the Aerodynamics Research Center (ARC), UT Arlington, related to arc-jet flow characterization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Validation of non-negative matrix factorization for rapid assessment of large sets of atomic pair distribution function data

The use of the non-negative matrix factorization (NMF) technique is validated for automatically extracting physically relevant components from atomic pair distribution function (PDF) data from time-series data such as in situ experiments. The use of two matrix-factorization techniques, principal component analysis and NMF, on PDF data is compared in the context of a chemical synthesis reaction taking place in a synchrotron beam, applying the approach to synthetic data where the correct composition is known and on measured PDFs from previously published experimental data. The NMF approach yields mathematical components that are very close to the PDFs of the chemical components of the system and a time evolution of the weights that closely follows the ground truth. Lastly, it is discussed how this would appear in a streaming context if the analysis were being carried out at the beamline as the experiment progressed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rapid Generation of a Macroscopic Schrödinger Cat State of Atoms with Parity-Independent Orientation

We show that using the process of one-axis-twist squeezing in an echo configuration, it is possible to control the orientation of the macroscopic magnetic moment of a large number of atoms by manipulating the quantum state of a single atom that is physically isolated from the ensemble. With this control technique, it is also possible to entangle an ensemble with a single atom deterministically, which mimics the thought experiment known as the Schrödinger cat. In addition, this technique would make it possible to generate a mesoscopic Schrödinger cat state for a large number of atoms far more rapidly that the conventional process for generating such a state, with an orientation that is independent of the parity of the number of atoms. Apart from the echo configuration, we have also investigated the behavior of one-axis-twist squeezing for some special values of the squeezing parameter. We find that the squeezing propagator can be expressed as the sum of n rotation operators if the product of n and the squeezing parameter equals pi, where n is a non-zero integer. A direct consequence of this property of one-axis-twist squeezing is that there is a hidden order in a squeezed state generated under this condition even if its Husimi quasi-probability distribution looks irregular.

Li, Jinyang↗