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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Free Energy Dependencies for Interfacial Electron Transfer from Tin-Doped Indium Oxide (ITO) to Molecular Photoredox Catalysts

John B. Goodenough proposed that interfacial electron transfer kinetics from main group metal oxides should be fundamentally different from that of transition metal oxides, an expectation that has not been widely tested. Herein, the kinetics for interfacial electron transfer from mesoporous transparent conductive oxide Tin-doped Indium Oxide (ITO) to four photoredox catalysts (PCs) were characterized in acetonitrile electrolytes. The photocatalysts had the form: [Ru(4,4ʹ-R 2 -2,2′-bipyridine) 2 (4,4ʹ-(PO 3 H 2 ) 2 -2,2′-bipyridine)] 2+ , where R was H, methoxy, tert -butyl, and Br. The impact of the surface binding group was characterized with [Ru(2,2′-bipyridine) 2 (4,4ʹ-(CO 2 H) 2 -bpy)] 2+ . The interfacial electron transfer reaction ITO(e − )∣PC + → ITO∣PC was quantified by nanosecond absorption spectroscopy as a function of the applied potential (and hence ‒Δ G °). Specific conditions of applied potential were identified where the kinetics were sensitive to the incident irradiance. A layer-by-layer method was used to insert ionic methylene bridge(s) between the PC and the oxide surface. Marcus-Gerischer analysis of the kinetic data indicates non-adiabatic interfacial electron transfer with total reorganization energies that increase when bridges were placed between the photocatalyst and the ITO surface.

Bangle, Rachel E.↗
DOE OSTI2018

Quantum Efficiency of Charge Transfer Competing against Nonexponential Processes: The Case of Electron Transfer from CdS Nanorods to Hydrogenase

Photoexcited charge transfer from semiconductor nanocrystals to charge acceptors is a key step for photon energy conversion in semiconductor nanocrystal-based light-harvesting systems. Charge transfer competes against relaxation processes within the nanocrystals, and this competition determines the quantum efficiency of charge transfer. The quantum efficiency is a critical design element in photochemistry, but in nanocrystal-acceptor systems its extraction from experimental data is complicated by sample heterogeneity and intrinsically nonexponential excited-state decay pathways. In this manuscript, we systematically explore these complexities using TA spectroscopy over a broad range of timescales to probe electron transfer from CdS nanorods to the redox enzyme hydrogenase. To analyze the experimental data, we build a model that quantifies the quantum efficiency of charge transfer in the presence of competing, potentially nonexponential, relaxation processes. Our approach can be applied to calculate the efficiency of charge or energy transfer in any donor-acceptor system that exhibits nonexponential donor decay and any ensemble distribution in the number of acceptors, provided that donor relaxation and charge transfer can be described as independent, parallel decay pathways. We apply this analysis to our experimental system and unveil the connections between particle morphology and quantum efficiency. Our model predicts a finite quantum efficiency even when the mean recombination time diverges, as it does in CdS nanostructures with spatially separated electron-hole pairs that recombine with power-law dynamics. We contrast our approach to the widely used expressions for the quantum efficiency based on average lifetimes, which for our system overestimate the quantum efficiency. Furthermore, the approach developed here is straightforward to implement and should be applicable to a wide range of systems.

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

High resolution IR diode laser study of collisional energy transfer between highly vibrationally excited monofluorobenzene and CO{sub 2}: The effect of donor fluorination on strong collision energy transfer

Collisional energy transfer between vibrational ground state CO{sub 2} and highly vibrationally excited monofluorobenzene (MFB) was studied using narrow bandwidth (0.0003 cm{sup −1}) IR diode laser absorption spectroscopy. Highly vibrationally excited MFB with E′ = ∼41 000 cm{sup −1} was prepared by 248 nm UV excitation followed by rapid radiationless internal conversion to the electronic ground state (S{sub 1}→S{sub 0}*). The amount of vibrational energy transferred from hot MFB into rotations and translations of CO{sub 2} via collisions was measured by probing the scattered CO{sub 2} using the IR diode laser. The absolute state specific energy transfer rate constants and scattering probabilities for single collisions between hot MFB and CO{sub 2} were measured and used to determine the energy transfer probability distribution function, P(E,E′), in the large ΔE region. P(E,E′) was then fit to a bi-exponential function and extrapolated to the low ΔE region. P(E,E′) and the biexponential fit data were used to determine the partitioning between weak and strong collisions as well as investigate molecular properties responsible for large collisional energy transfer events. Fermi's Golden rule was used to model the shape of P(E,E′) and identify which donor vibrational motions are primarily responsible for energy transfer. In general, the results suggest that low-frequency MFB vibrational modes are primarily responsible for strong collisions, and govern the shape and magnitude of P(E,E′). Where deviations from this general trend occur, vibrational modes with large negative anharmonicity constants are more efficient energy gateways than modes with similar frequency, while vibrational modes with large positive anharmonicity constants are less efficient at energy transfer than modes of similar frequency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Effect of ground-state charge transfer on photoexcited charge transfer in transition metal dichalcogenide heterostructures

We report an experimental investigation on the effect of ground-state charge transfer and its induced electric field on photoexcited charge transfer in van der Waals heterostructures. Two heterostructure samples were fabricated by stacking an undoped WSe 2 monolayer with either a Nb-doped or undoped MoSe 2 monolayer. While no ground-state charge transfer is expected in the MoSe 2 /WSe 2 heterostructure, the doped holes in the MoSe 2 :Nb/WSe 2 heterostructure can transfer to WSe 2 , creating a space-charge electric field. By comparing the photoluminescence and time-resolved differential reflectance of the two heterostructures, we find that photoexcited hole transfer from MoSe 2 to WSe 2 is largely blocked by this field, whereas photoexcited electron transfer from WSe 2 to MoSe 2 is less affected. Furthermore, these results provide insight into the impact of doping on the charge-transfer performance of van der Waals heterostructures.

2D materials↗
DOE OSTI2022

Suppressing simulation bias in multi-modal data using transfer learning

Abstract Many problems in science and engineering require making predictions based on few observations. To build a robust predictive model, these sparse data may need to be augmented with simulated data, especially when the design space is multi-dimensional. Simulations, however, often suffer from an inherent bias. Estimation of this bias may be poorly constrained not only because of data sparsity, but also because traditional predictive models fit only one type of observed outputs, such as scalars or images, instead of all available output data modalities, which might have been acquired and simulated at great cost. To break this limitation and open up the path for multi-modal calibration, we propose to combine a novel, transfer learning technique for suppressing the bias with recent developments in deep learning, which allow building predictive models with multi-modal outputs. First, we train an initial neural network model on simulated data to learn important correlations between different output modalities and between simulation inputs and outputs. Then, the model is partially retrained, or transfer learned, to fit the experiments; a method that has never been implemented in this type of architecture. Using fewer than 10 inertial confinement fusion experiments for training, transfer learning systematically improves the simulation predictions while a simple output calibration, which we design as a baseline, makes the predictions worse. We also offer extensive cross-validation with real and carefully designed synthetic data. The method described in this paper can be applied to a wide range of problems that require transferring knowledge from simulations to the domain of experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics

The present work concerns the transferability of coarse-grained (CG) modeling in reproducing the dynamic properties of the reference atomistic systems across a range of parameters. In particular, we focus on implicit-solvent CG modeling of polymer solutions. The CG model is based on the generalized Langevin equation, where the memory kernel plays the critical role in determining the dynamics in all time scales. Thus, we propose methods for transfer learning of memory kernels. The key ingredient of our methods is Gaussian process regression. By integration with the model order reduction via proper orthogonal decomposition and the active learning technique, the transfer learning can be practically efficient and requires minimum training data. Through two example polymer solution systems, we demonstrate the accuracy and efficiency of the proposed transfer learning methods in the construction of transferable memory kernels. The transferability allows for out-of-sample predictions, even in the extrapolated domain of parameters. Built on the transferable memory kernels, the CG models can reproduce the dynamic properties of polymers in all time scales at different thermodynamic conditions (such as temperature and solvent viscosity) and for different systems with varying concentrations and lengths of polymers.

Ma, Zhan↗
DOE OSTI2014

Electrically tunable near-field radiative heat transfer via ferroelectric materials

We explore ways to actively control near-field radiative heat transfer between two surfaces that relies on electrical tuning of phonon modes of ferroelectric materials. Ferroelectrics are widely used for tunable electrical devices, such as capacitors and memory devices; however, their tunable properties have not yet been examined for heat transfer applications. We show via simulations that radiative heat transfer between two ferroelectric materials can be enhanced by over two orders of magnitude over the blackbody limit in the near field, and can be tuned as much as 16.5% by modulating the coupling between surface phonon polariton modes at the two surfaces via varying external electric fields. We then discuss how to maximize the modulation contrast for tunable thermal devices using the studied mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Pore-scale supercritical CO 2 dissolution and mass transfer under drainage conditions

Abstract: Recently, both core- and pore-scale imbibition experiments have shown non-equilibrium dissolution of supercritical CO 2 (scCO 2 ) and a prolonged depletion of residual scCO 2 . In this study, pore-scale scCO 2 dissolution and mass transfer under drainage conditions were investigated using a two-dimensional heterogeneous micromodel and a novel fluorescent water dye with a sensitive pH range between 3.7 and 6.5. Drainage experiments were conducted at 9 MPa and 40 °C by injecting scCO 2 into the sandstone-analogue pore network initially saturated by water without dissolved CO 2 (dsCO 2 ). During the experiments, time-lapse images of dye intensity, reflecting water pH, were obtained. These images show non-uniform pH in individual pores and pore clusters, with average pH levels gradually decreasing with time. Further analysis on selected pores and pore clusters shows that (1) rate-limited mass transfer prevails with slowly decreasing pH over time when the scCO 2 -water interface area is low with respect to the volume of water-filled pores and pore clusters, (2) fast scCO 2 dissolution and phase equilibrium occurs when scCO 2 bubbles invade into water-filled pores, significantly enhancing the area-to-volume ratio, and (3) a transition from rate-limited to diffusion-limited mass transfer occurs in a single pore when a medium area-to-volume ratio is prevalent. The analysis also shows that two fundamental processes – scCO 2 dissolution at phase interfaces and diffusion of dsCO 2 at the pore scale (10-100 µm) observed after scCO 2 bubble invasion into water-filled pores without pore throat constraints – are relatively fast. The overall slow dissolution of scCO 2 in the millimeter-scale micromodel can be attributed to the small area-to-volume ratios that represent pore-throat configurations and characteristics of phase interfaces. This finding is applicable for the behavior of dissolution at pore, core, and field scales when water-filled pores and pore clusters of varying size are surrounded by scCO 2 at narrow pore throats.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Temperature-Dependent Hole Transfer from Photoexcited Quantum Dots to Molecular Species: Evidence for Trap-Mediated Transfer

The effect of temperature on the rate of hole transfer from photoexcited quantum dots (QDs) is investigated by measuring the driving force dependence of the charge transfer rate for different sized QDs across a range of temperatures from 78 to 300 K. Spherical CdSe/CdS core/shell QDs were used with a series of ferrocene-derived molecular hole acceptors with an 800 meV range in electrochemical potential. Time-resolved photoluminescence measurements and photoluminescence quantum yield measurements in an integrating sphere were both performed from 78 to 300 K to obtain temperature-dependent rates for a series of driving forces as dictated by the nature of the molecular acceptor. For both QD sizes studied and all ligands, the Arrhenius plot of hole transfer exhibited an activated (linear) regime at higher temperatures and a temperature-independent regime at low temperatures. The extracted activation energies in the high-temperature regime were consistent across all ligands for a given QD size. This observation is not consistent with direct charge transfer from the QD valence band to the ferrocene acceptor. Instead, a model in which charge transfer is mediated by a shallow and reversible trap more accurately fits the experimental results. Implications for this observed trap-mediated transfer are discussed including as a strategy to more efficiently extract charge from QDs.

cadmium selenide↗
DOE OSTI2015

Voltage-driven spin-transfer torque in a magnetic particle

We discuss a spin-transfer torque device, where the role of the soft ferromagnetic layer is played by a magnetic particle or a magnetic molecule, in weak tunnel contact with two spin polarized leads. We investigate if the magnetization of the particle can be manipulated electronically, in the regime where the critical current for magnetization switching is negligibly weak, which could be due to the reduced particle dimensions. Using master equation simulations to evaluate the effects of spin-orbit anisotropy energy fluctuations on spin-transfer, we obtain reliable reading and writing of the magnetization state of such magnetic particle, and find that the device relies on a critical voltage rather than a critical current. The critical voltage is governed by the spin-orbit energy shifts of discrete levels in the particle. This finding opens a possibility to significantly reduce the power dissipation involved in spin-transfer torque switching, by using very small magnetic particles or molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

The Data Transfer Kit: A geometric rendezvous-based tool for multiphysics data transfer

The Data Transfer Kit (DTK) is a software library designed to provide parallel data transfer services for arbitrary physics components based on the concept of geometric rendezvous. The rendezvous algorithm provides a means to geometrically correlate two geometric domains that may be arbitrarily decomposed in a parallel simulation. By repartitioning both domains such that they have the same geometric domain on each parallel process, efficient and load balanced search operations and data transfer can be performed at a desirable algorithmic time complexity with low communication overhead relative to other types of mapping algorithms. With the increased development efforts in multiphysics simulation and other multiple mesh and geometry problems, generating parallel topology maps for transferring fields and other data between geometric domains is a common operation. The algorithms used to generate parallel topology maps based on the concept of geometric rendezvous as implemented in DTK are described with an example using a conjugate heat transfer calculation and thermal coupling with a neutronics code. In addition, we provide the results of initial scaling studies performed on the Jaguar Cray XK6 system at Oak Ridge National Laboratory for a worse-case-scenario problem in terms of algorithmic complexity that shows good scaling on 0(1 x 104) cores for topology map generation and excellent scaling on 0(1 x 105) cores for the data transfer operation with meshes of O(1 x 109) elements. (authors)

97 MATHEMATICS AND COMPUTING↗