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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Clean and Convenient Tessellations for Number Counting Jastrow Factors

We introduce a basis of counting functions that, by cleanly tessellating three-dimensional space, allows real space number counting Jastrow factors to be straightforwardly applied to general molecular situations. Here, by exerting direct control over electron populations in local regions of space and encoding pairwise correlations between these populations, these Jastrow factors allow even very simple reference wave functions to adopt nodal surfaces well suited to many strongly correlated settings. Being trivially compatible with traditional Jastrow factors and diffusion Monte Carlo and having the same cubic per-sample cost scaling as a single determinant trial function, these Jastrow factors thus offer a powerful new route to the simultaneous capture of weak and strong electron correlation effects in a wide variety of molecular and materials settings. In multiple strongly correlated molecular examples, we show that even when paired with the simplest possible single determinant reference, these Jastrow factors allow quantum Monte Carlo to out-perform coupled cluster theory and approach the accuracy of traditional multireference methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Continuous, One-pot Synthesis and Post-Synthetic Modification of NanoMOFs Using Droplet Nanoreactors

Here, metal-organic frameworks (MOFs); also known as porous coordination polymers (PCP) are a class of porous crystalline materials constructed by connecting metal clusters via organic linkers. The possibility of functionalization leads to virtually infinite MOF designs using generic modular methods. Functionalized MOFs can exhibit interesting physical and chemical properties including accelerated adsorption kinetics and catalysis. Although there are discrete methods to synthesize well-defined nanoscale MOFs, rapid and flexible methods are not available for continuous, one-pot synthesis and post synthesis modification (functionalization) of MOFs. Here, we show a continuous, scalable nanodroplet-based microfluidic route that not only facilitates the synthesis of MOFs at nanoscale, but also offers flexibility for direct functionalization with desired functional groups (e.g., -NH 2 , -COCH 3 , fluorescein isothiocyanate; FITC). In addition, the presented route of continuous manufacturing of functionalized MOFs takes significantly less time compared to state-of-the-art batch methods currently available (1 hr vs. several days). We envisage our approach to be a breakthrough method for synthesizing complex functionalized nanomaterials (metal, metal oxides, quantum dots and MOFs) that are not accessible by direct batch processing, and expand the range of a new class of functionalized MOF-based functional nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction

On the surface of icy dust grains in the dense regions of the interstellar medium, a rich chemistry can take place. Due to the low temperature, reactions that proceed via a barrier can only take place through tunneling. The reaction H+H{sub 2}O{sub 2}⟶H{sub 2}O+OH is such a case with a gas-phase barrier of ∼26.5 kJ mol{sup −1}. Still, the reaction is known to be involved in water formation on interstellar grains. Here, we investigate the influence of a water ice surface and of bulk ice on the reaction rate constant. Rate constants are calculated using instanton theory down to 74 K. The ice is taken into account via multiscale modeling, describing the reactants and the direct surrounding at the quantum mechanical level with density functional theory (DFT), while the rest of the ice is modeled on the molecular mechanical level with a force field. We find that H{sub 2}O{sub 2} binding energies cannot be captured by a single value, but rather they depend on the number of hydrogen bonds with surface molecules. In highly amorphous surroundings, the binding site can block the routes of attack and impede the reaction. Furthermore, the activation energies do not correlate with the binding energies of the same sites. The unimolecular rate constants related to the Langmuir–Hinshelwood mechanism increase as the activation energy decreases. Thus, we provide a lower limit for the rate constant and argue that rate constants can have values up to two order of magnitude larger than this limit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning

Abstract The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable to leverage the plethora of data available as they require that each dataset be generated using the same QM method. Taking machine learning interatomic potentials (MLIPs) as an example, we show that meta-learning techniques, a recent advancement from the machine learning community, can be used to fit multiple levels of QM theory in the same training process. Meta-learning changes the training procedure to learn a representation that can be easily re-trained to new tasks with small amounts of data. We then demonstrate that meta-learning enables simultaneously training to multiple large organic molecule datasets. As a proof of concept, we examine the performance of a MLIP refit to a small drug-like molecule and show that pre-training potentials to multiple levels of theory with meta-learning improves performance. This difference in performance can be seen both in the reduced error and in the improved smoothness of the potential energy surface produced. We therefore show that meta-learning can utilize existing datasets with inconsistent QM levels of theory to produce models that are better at specializing to new datasets. This opens new routes for creating pre-trained, foundation models for interatomic potentials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A self-calibrating optomechanical force sensor with femtonewton resolution

We report the development of an ultrasensitive optomechanical sensor designed to improve the accuracy and precision of force measurements with atomic force microscopy. The sensors reach quality factors of 4.3 × 10{sup 6} and force resolution on the femtonewton scale at room temperature. Self-calibration of the sensor is accomplished using radiation pressure to create a reference force. Self-calibration enables in situ calibration of the sensor in extreme environments, such as cryogenic ultra-high vacuum. The senor technology presents a viable route to force measurements at the atomic scale with uncertainties below the percent level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Growth of ultra-uniform graphene using a Ni/W bilayer metal catalyst

We investigated a bilayer catalyst system consisting of polycrystalline Ni and W films for growing mono-layer graphene over large areas. Highly uniform graphene was grown on Ni/W bilayer film with 100% coverage. The graphene grown on Ni/W bilayer film and transferred onto an insulating substrate exhibited average hole and electron mobilities of 727 and 340 cm{sup 2}V{sup −1}s{sup −1}, respectively. A probable growth mechanism is proposed based on X-ray diffractometry and transmission electron microscopy, which suggests that the reaction between diffused carbon and tungsten atoms results in formation of tungsten carbides. This reaction allows the control of carbon precipitation and prevents the growth of non-uniform multilayer graphene on the Ni surface; this has not been straightforwardly achieved before. These results could be of importance in better understanding mono-layer graphene growth, and suggest a facile fabrication route for electronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Heterogeneous nucleation of CdS to enhance visible-light photocatalytic hydrogen evolution of SiC/CdS composite

Synthesis of composite photocatalyst is one of the most important strategies to enhance the yield of hydrogen produced by water splitting. However, one photocatalyst usually tends to randomly aggregate on the other's surface, which weakens the electron transport of the heterogeneous interface. Herein, we developed a hydrothermal reaction to synthesize the SiC/CdS composite with a feasible Z-scheme and well-controlled dispersion of CdS on SiC surface. Heterogeneous structure on the catalyst interface is obtained, leading to more light-absorption and effective electron-hole separation between the well-contacted components, which contribute to the doubly enhanced photocatalytic performance of the composite. This work provides a simple and practical route to improve the catalytic activity by optimizing the intrinsic contact of Z-scheme composite semiconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Thermal transport in dimerized harmonic lattices: Exact solution, crossover behavior, and extended reservoirs

In this paper, we present a method for calculating analytically the thermal conductance of a classical harmonic lattice with both alternating masses and nearest-neighbor couplings when placed between individual Langevin reservoirs at different temperatures. The method utilizes recent advances in analytic diagonalization techniques for certain classes of tridiagonal matrices. It recovers the results from a previous method that was applicable for alternating on-site parameters only, and extends the applicability to realistic systems in which masses and couplings alternate simultaneously. With this analytic result in hand, we show that the thermal conductance is highly sensitive to the modulation of the couplings. This is due to the existence of topologically induced edge modes at the lattice-reservoir interface and is also a reflection of the symmetries of the lattice. We make a connection to a recent work that demonstrates thermal transport is analogous to chemical reaction rates in solution given by Kramers' theory [Velizhanin et al., Sci. Rep. 5, 17506 (2015)]. In particular, we show that the turnover behavior in the presence of edge modes prevents calculations based on single-site reservoirs from coming close to the natural—or intrinsic—conductance of the lattice. Obtaining the correct value of the intrinsic conductance through simulation of even a small lattice where ballistic effects are important requires quite large extended reservoir regions. Finally, our results thus offer a route for both the design and proper simulation of thermal conductance of nanoscale devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Bandgap Engineering of Cu(In 1-x Gax)Se 2 Absorber Layers Fabricated using CuInSe 2 and CuGaSe 2 Targets for One-Step Sputtering Process

Here we have demonstrated that the bandgap of Cu(In 1-x Ga x )Se 2 (CIGS) absorber layers was readily controlled by using a one-step sputtering process. CIGS thin-film sample libraries with different Ga/(In + Ga) ratios were synthesized on soda-lime glass at 550 °C using a combinatorial magnetron sputtering system employing CuInSe 2 (CIS) and CuGaSe 2 (CGS) targets. Energy-dispersive X-ray fluorescence spectrometry (EDS-XRF) confirmed that the CIGS films had different Ga/(In + Ga) ratios, which were varied by the sample configuration on the substrate and ranged from 0.2 to 0.9. X-ray diffraction and Raman spectroscopy revealed that the CIGS films had a pure chalcopyrite phase without any secondary phase such as Cu-Se or ordered vacancy compound (OVC), respectively. Furthermore, we found that the optical bandgap energies of the CIGS films determined by transmittance measurements ranged from 1.07 eV to 1.53 eV as the Ga/(In + Ga) ratio increased from 0.2 to 0.9, demonstrating that the one-step sputtering process using CIS and CGS targets is another simple route to control the bandgap energy of the CIGS absorber layer.

14 SOLAR ENERGY↗
DOE OSTI2013

Localized Scale Coupling and New Educational Paradigms in Multiscale Mathematics and Science

One of the most challenging multi-scale simulation problems in the area of multi-phase materials is to develop effective computational techniques for the prediction of coalescence and related phenomena involving rupture of a thin liquid film due to the onset of instability driven by van der Waals or other micro-scale attractive forces. Accurate modeling of this process is critical to prediction of the outcome of milling processes for immiscible polymer blends, one of the most important routes to new advanced polymeric materials. In typical situations, the blend evolves into an "emulsion" of dispersed phase drops in a continuous matrix fluid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Translation of waves along quantum vortex filaments in the low-temperature two-dimensional local induction approximation

In a recent paper, we give a study of the purely rotational motion of general stationary states in the two-dimensional local induction approximation (2D-LIA) governing superfluid turbulence in the low-temperature limit [B. Svistunov, “Superfluid turbulence in the low-temperature limit,” Phys. Rev. B 52, 3647 (1995)]. Such results demonstrated that variety of stationary configurations are possible from vortex filaments exhibiting purely rotational motion in addition to commonly discussed configurations such as helical or planar states. However, the filaments (or, more properly, waves along these filaments) can also exhibit translational motion along the axis of orientation. In contrast to the study on vortex configurations for purely rotational stationary states, the present paper considers non-stationary states which exhibit a combination of rotation and translational motions. These solutions can essentially be described as waves or disturbances which ride along straight vortex filament lines. As expected from our previous work, there are a number of types of structures that can be obtained under the 2D-LIA. We focus on non-stationary states, as stationary states exhibiting translation will essentially take the form of solutions studied in [R. A. Van Gorder, “General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation,” Phys. Fluids 26, 065105 (2014)], with the difference being translation along the reference axis, so that qualitative appearance of the solution geometry will be the same (even if there are quantitative differences). We discuss a wide variety of general properties of these non-stationary solutions and derive cases in which they reduce to known stationary states. We obtain various routes to Kelvin waves along vortex filaments and demonstrate that if the phase and amplitude of a disturbance both propagate with the same wave speed, then Kelvin waves will result. We also consider the self-similar solutions to the model and demonstrate that these types of solutions can model vortex kinks that gradually smooth and radiate Kelvin waves as time increases. Such solutions qualitatively agree with what one might expect from post-reconnection events.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

O-Functionalized CNT Mediated CO Hydro-Deoxygenation and Chain Growth

Worldwide energy independence is reliant on the ability to leverage locally available resources for fuel production. Recently, syngas produced through gasification of carbonaceous materials provided a gateway to a host of processes for the production of various chemicals including transportation fuels. The basis of the production of gasoline and diesel-like fuels is the Fischer Tropsch Synthesis (FTS) process: A catalyzed chemical reaction that converts a mixture of carbon monoxide (CO) and hydrogen (H 2 ) into long chain hydrocarbons. Until now, it has been argued that only transition metal catalysts (usually Co or Fe) are active toward the CO hydrogenation and subsequent chain growth in the presence of hydrogen. In this paper, we demonstrate that carbon nanotube (CNT) surfaces are also capable of hydro-deoxygenating CO and producing long chain hydrocarbons similar to that obtained through the FTS but with orders of magnitude higher conversion efficiencies than the present state-of-the-art FTS catalysts. We have used advanced experimental tools such as XPS and microscopy techniques to characterize CNTs and identify C-O functional groups as the active sites for the enhanced catalytic activity. Furthermore, we have conducted quantum Density Functional Theory (DFT) calculations to confirm that C-O groups (inherent on CNT surfaces) could indeed be catalytically active towards reduction of CO with H 2 , and capable of sustaining chain growth. The DFT calculations have shown that the kinetically and thermodynamically feasible route for CO insertion and hydro-deoxygenation are different from that on transition metal catalysts. Experiments on a continuous flow tubular reactor with various nearly metal-free CNTs have been carried out and the products have been analyzed. CNTs functionalized by various methods were evaluated under different conditions. Reactor tests revealed that the hydrogen pre-treatment reduced the activity of the catalysts to negligible levels. Without the pretreatment, the activity for CO conversion as found to be 7 µmol CO/g CNT/s. The O-functionalized samples showed very activities greater than 85 µmol CO/g CNT/s with nearly 100% conversion. Analyses show that CO hydro-deoxygenation occurred at the C-O/O-H functional groups. It was found that while the products were similar to FT products, differences in selectivities were observed which, in turn, was a result of a different catalytic mechanism. Furthermore, these findings now open a new paradigm for CNT-based hydrogenation catalysts and constitute a defining point for obtaining clean, earth abundant, alternative fuels through the use of efficient and renewable catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Optimal sensing on an asymmetric exceptional surface

We study the connection between exceptional points (EPs) and optimal parameter estimation, in a simple system consisting of two counterpropagating traveling wave modes in a microring resonator. The unknown parameter to be estimated is the strength of a perturbing cross-coupling between the two modes. Partially reflecting the output of one mode into the other creates a non-Hermitian Hamiltonian that exhibits a family of EPs, creating an exceptional surface (ES). We use a fully quantum treatment of field inputs and noise sources to obtain a quantitative bound on the estimation error by calculating the quantum Fisher information (QFI) in the output fields, whose inverse gives the Cramér-Rao lower bound on the mean-squared error of any unbiased estimator. We determine the bounds for two input states, namely, a semiclassical coherent state and a highly nonclassical NOON state. We find that the QFI is enhanced in the presence of an EP for both of these input states and that both states can saturate the Cramér-Rao bound. We then identify idealized yet experimentally feasible measurements that achieve the minimum bound for these two input states. We also investigate how the QFI changes for parameter values that do not lie on the ES, finding that these can have a larger QFI, suggesting alternative routes to optimize the parameter estimation for this problem.

Exceptional points↗
DOE OSTI2024

Unveiling the Role of Surface Ir-Oxo Species in O 2 Evolution at IrO 2 Electrocatalysts via Embedded Cluster Multireference Calculations

Understanding the mechanisms driving the oxygen evolution reaction (OER) on iridium oxide (IrO 2 )-based catalysts is essential to improving their performance and enabling an actual scale-up of water-splitting photoelectrochemical cells. The mechanistic pathways at IrO 2 interfaces have been extensively investigated computationally using density functional theory (DFT), which predicts a high-energy barrier for the last step of the OER of molecular oxygen detachment and release from the catalyst surface. Nevertheless, surface O 2 over- and under-binding results by standard generalized gradient approximation and hybrid density functionals, respectively, call for further analysis of this crucial step via multireference methods. Aiming at unveiling the nature of such a barrier, we hereby address the formation of O 2 from the most-stable IrO 2 (110) surface with both periodic DFT and an electrostatic embedded cluster approach at the n-electron valence-state perturbation theory. With this multireference approach, we find a value for the aforementioned energy barrier that is much closer to experimental indications than DFT ones. Here, an in-depth analysis of the involved molecular orbitals suggests that the origin of this barrier is related to the breaking of a π interaction between O 2 and Ir surface atom and to a significant additional O 2 interaction with adjacent electrophilic Ir-oxo species, which is present under experimental operating conditions. Besides shedding light on the mechanism of the OER on IrO 2 , these findings point out the importance of multireference methods for dissecting complex reactions at electrocatalytic interfaces and pave the route for further investigations with effective embedding approaches.

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

Ultimate Strength of Metals

We present a theoretical model that predicts the peak strength of polycrystalline metals based on the activation energy (or stress) required to cause deformation via amorphization. Building on extensive earlier work, this model is based purely on materials properties, requires no adjustable parameters, and is shown to accurately predict the strength of four exemplar metals (fcc, bcc, and hcp, and an alloy). This framework reveals new routes for design of more complex high-strength materials systems, such as compositionally complex alloys, multiphase systems, nonmetals, and composite structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Detection of thermodynamic "valley noise" in monolayer semiconductors: access to intrinsic valley relaxation timescales

Together with charge and spin, many novel two-dimensional materials also permit information to be encoded in an electron’s valley degree of freedom—that is, in particular momentum states in the material’s Brillouin zone. With a view toward valley-based (opto)electronic technologies, the intrinsic time scales of valley scattering are therefore of fundamental interest. Here, we demonstrate an entirely noise-based approach for exploring valley dynamics in monolayer transition-metal dichalcogenide semiconductors. Exploiting their valley-specific optical selection rules, we use optical Faraday rotation to passively detect the thermodynamic fluctuations of valley polarization in a Fermi sea of resident carriers. This spontaneous “valley noise” reveals narrow Lorentzian line shapes and, therefore, long exponentially-decaying intrinsic valley relaxation. Moreover, the noise signatures validate both the relaxation times and the spectral dependence of conventional (perturbative) pump-probe measurements. These results provide a viable route toward quantitative measurements of intrinsic valley dynamics, free from any external perturbation, pumping, or excitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Spray-Coated Silver as Backside Metal for III–V Photovoltaic Devices on GaAs and Ge Substrates

The accelerated increase in demand for III-V space photovoltaics on GaAs and Ge substrates, as well as growing interests in terrestrial applications, motivate the development of cost-effective, high-throughput processing routes of these materials. Here, in this study, we assess spray-coated silver (Ag) back contact metallization as a substitute for electron-beam-evaporated metals currently used in industry. We find that the spray-coated Ag films are dense and continuous. By means of quantum efficiency, dark current-voltage, and illuminated current-voltage characterizations, we show that spray-coated GaAs and Ge solar cells perform similarly to baseline devices with electroplated Au, including under high current densities. We estimate that the thresholds for specific contact resistance below which back contacts do not significantly contribute to resistive loss are 2.1 x 10 -1 Ω•cm 2 for GaAs and 4.7 x 10 -2 Ω•cm 2 for Ge. We experimentally confirm that our spray-coated samples meet these requirements. Peel tests show that the adhesion of plain spray-coated Ag films to the back of p-type Ge substrates used in III-V solar cells is currently insufficient, whereas adhesion to p-type GaAs substrates is outstanding and requires no further optimization.

14 SOLAR ENERGY↗