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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Dehydrogenation of N{sub 2}H{sub X} (X = 2 − 4) by nitrogen atoms: Thermochemical and kinetics

Thermochemical and kinetics of sequential hydrogen abstraction reactions from hydrazine by nitrogen atoms were studied. The dehydrogenation was divided in three steps, N{sub 2}H{sub 4} + N, N{sub 2}H{sub 3} + N, and N{sub 2}H{sub 2} + N. The thermal rate constants were calculated within the framework of canonical variational theory, with zero and small curvature multidimensional tunnelling corrections. The reaction paths were computed with the BB1K/aug-cc-pVTZ method and the thermochemical properties were improved with the CCSD(T)/CBS//BB1K/aug-cc-pVTZ approach. The first dehydrogenation step presents the lowest rate constants, equal to 1.22 × 10{sup −20} cm{sup 3} molecule{sup −1} s{sup −1} at 298 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan

A new general framework for treating the dynamics on intersecting multidimensional potential energy surfaces is presented. It rests on a sub-division of the nuclear coordinates into different classes, one of primary importance with large-amplitude displacements during the process of interest and another one with smaller displacements, thus permitting a more approximate description. The latter are treated within the well-known linear + quadratic vibronic coupling scheme, where, however, the expansion “coefficients” are general functions of the “primary” coordinates. This may be augmented by an effective-mode approach for further degrees of freedom acting as an environment for the dynamics of the original modes. Following the general considerations, the approach is applied to the nonadiabatic photodynamics of furan and is shown to allow for an eight-dimensional quantum treatment, of higher dimension than was possible so far. The influence of the various degrees of freedom on the dynamics and lifetime of furan due to nonadiabatic ring-opening is discussed.

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

Multichannel microwave interferometer with an antenna switching system for electron density measurement in a laboratory plasma experiment

This study presents a simple and powerful technique for multichannel measurements of the density profile in laboratory plasmas by microwave interferometry. This technique uses electromechanical microwave switches to temporally switch the connection between multiple receiver antennas and one phase-detection circuit. Using this method, the phase information detected at different positions is rearranged into a time series that can be acquired from a minimum number of data acquisition channels (e.g., two channels in the case of quadrature detection). Our successfully developed multichannel microwave interferometer that uses the antenna switching method was applied to measure the radial electron density profiles in a magnetized plasma experiment. The advantage of the proposed method is its compactness and scalability to multidimensional measurement systems at low cost.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Recovering position-dependent diffusion from biased molecular dynamics simulations

All atom molecular dynamics (MD) models provide valuable insight into the dynamics of biophysical systems, but are limited in size or length by the high computational demands. The latter can be reduced by simulating long term diffusive dynamics (also known as Langevin dynamics or Brownian motion) of the most interesting and important user-defined parts of the studied system, termed collective variables (colvars). A few hundred nanosecond-long biased MD trajectory can therefore be extended to millisecond lengths in the colvars subspace at a very small additional computational cost. In this work, we develop a method for determining multidimensional anisotropic position- and timescale-dependent diffusion coefficients (D) by analysing the changes of colvars in an existing MD trajectory. As a test case, we obtained D for dihedral angles of the alanine dipeptide. An open source Mathematica{sup ®} package, capable of determining and visualizing D in one or two dimensions, is available at https://github.com/lbf-ijs/DiffusiveDynamics . Given known free energy and D, the package can also generate diffusive trajectories.

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

Self-truncated ionization injection and consequent monoenergetic electron bunches in laser wakefield acceleration

The ionization-induced injection in laser wakefield acceleration has been recently demonstrated to be a promising injection scheme. However, the energy spread controlling in this mechanism remains a challenge because continuous injection in a mixed gas target is usually inevitable. Here, we propose that by use of certain initially unmatched laser pulses, the electron injection can be constrained to the very front region of the mixed gas target, typically in a length of a few hundreds micrometers determined by the laser self-focusing and the wake deformation. As a result, the produced electron beam has narrow energy spread and meanwhile contains tens of pC in charge. Both multidimensional simulations and theoretical analysis illustrate the effectiveness of this scheme.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Physical mechanisms of megahertz vibrations and nonlinear detection in ultrasonic force and related microscopies

Use of high frequency (HF) vibrations at MHz frequencies in Atomic Force Microscopy (AFM) advanced nanoscale property mapping to video rates, allowed use of cantilever dynamics for mapping nanomechanical properties of stiff materials, sensing μs time scale phenomena in nanostructures, and enabled detection of subsurface features with nanoscale resolution. All of these methods critically depend on the generally poor characterized HF behaviour of AFM cantilevers in contact with a studied sample, spatial and frequency response of piezotransducers, and transfer of ultrasonic vibrations between the probe and a specimen. Focusing particularly on Ultrasonic Force Microscopy (UFM), this work is also applicable to waveguide UFM, heterodyne force microscopy, and near-field holographic microscopy, all methods that exploit nonlinear tip-surface force interactions at high frequencies. Leveraging automated multidimensional measurements, spectroscopic UFM (sUFM) is introduced to investigate a range of common experimental parameters, including piezotransducer excitation frequency, probed position, ultrasonic amplitude, cantilever geometry, spring constant, and normal force. Consistent with studies of influence of each of these factors, the data-rich sUFM signatures allow efficient optimization of ultrasonic-AFM based measurements, leading to best practices recommendations of using longer cantilevers with lower fundamental resonance, while at the same time increasing the central frequency of HF piezo-actuators, and only comparing results within areas on the order of few μm{sup 2} unless calibrated directly or compared with in-the-imaged area standards. Diverse materials such as Si, Cr, and photoresist are specifically investigated. This work thereby provides essential insight into the reliable use of MHz vibrations with AFM and provides direct evidence substantiating phenomena such as sensitivity to adhesion, diminished friction for certain ultrasonic conditions, and the particular benefit of UFM and related methods for nanoscale mapping of stiff materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Interaction of a two-dimensional electromagnetic breather with an electron inhomogeneity in an array of carbon nanotubes

Propagation of ultrashort laser pulses through various nano-objects has recently became an attractive topic for both theoretical and experimental studies due to its promising perspectives in a variety of problems of modern nanoelectronics. Here, we study the propagation of extremely short two-dimensional bipolar electromagnetic pulses in a heterogeneous array of semiconductor carbon nanotubes. Heterogeneity is defined as a region of enhanced electron density. The electromagnetic field in an array of nanotubes is described by Maxwell's equations, reduced to a multidimensional wave equation. Our numerical analysis shows the possibility of stable propagation of an electromagnetic pulse in a heterogeneous array of nanotubes. Furthermore, we establish that, depending on its speed of propagation, the pulse can pass through the area of increased electron concentration or be reflected therefrom.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Communication: Separable potential energy surfaces from multiplicative artificial neural networks

We present a potential energy surface fitting scheme based on multiplicative artificial neural networks. It has the sum of products form required for efficient computation of the dynamics of multidimensional quantum systems with the multi configuration time dependent Hartree method. Moreover, it results in analytic potential energy matrix elements when combined with quantum dynamics methods using Gaussian basis functions, eliminating the need for a local harmonic approximation. Scaling behavior with respect to the complexity of the potential as well as the requested accuracy is discussed.

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

Visualization of the operational space of edge-localized modes through low-dimensional embedding of probability distributions

Information visualization aimed at facilitating human perception is an important tool for the interpretation of experiments on the basis of complex multidimensional data characterizing the operational space of fusion devices. This work describes a method for visualizing the operational space on a two-dimensional map and applies it to the discrimination of type I and type III edge-localized modes (ELMs) from a series of carbon-wall ELMy discharges at JET. The approach accounts for stochastic uncertainties that play an important role in fusion data sets, by modeling measurements with probability distributions in a metric space. The method is aimed at contributing to physical understanding of ELMs as well as their control. Furthermore, it is a general method that can be applied to the modeling of various other plasma phenomena as well.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Computational evaluation of the flexoelectric effect in dielectric solids

Flexoelectricity is a size-dependent electromechanical mechanism coupling polarization and strain gradient. It exists in a wide variety of materials, and is most noticeable for nanoscale objects, where strain gradients are higher. Simulations are important to understand flexoelectricity because experiments at very small scales are difficult, and analytical solutions are scarce. Here, we computationally evaluate the role of flexoelectricity in the electromechanical response of linear dielectric solids in two-dimensions. We deal with the higher-order coupled partial differential equations using smooth meshfree basis functions in a Galerkin method, which allows us to consider general geometries and boundary conditions. We focus on the most common setups to quantify the flexoelectric response, namely, bending of cantilever beams and compression of truncated pyramids, which are generally interpreted through approximate solutions. While these approximations capture the size-dependent flexoelectric electromechanical coupling, we show that they only provide order-of-magnitude estimates as compared with a solution fully accounting for the multidimensional nature of the problem. We discuss the flexoelectric mechanism behind the enhanced size-dependent elasticity in beam configurations. We show that this mechanism is also responsible for the actuation of beams under purely electrical loading, supporting the idea that a mechanical flexoelectric sensor also behaves as an actuator. The predicted actuation-induced curvature is in a good agreement with experimental results. The truncated pyramid configuration highlights the critical role of geometry and boundary conditions on the effective electromechanical response. Our results suggest that computer simulations can help understanding and quantifying the physical properties of flexoelectric devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Fabrication of nanostructure by physical vapor deposition with glancing angle deposition technique and its applications

A nanostructural thin film is one of the highly exploiting research areas particularly in applications in sensor, photocatalytic, and solar-cell technologies. In the past two decades, the integration of glancing-angle deposition (GLAD) technique to physical vapor deposition (PVD) process has gained significant attention for well-controlled multidimensional nanomorphologies because of fast, simple, cost-effective, and mass-production capability. The performance and functional properties of the coated thin films generally depend upon their nanostructural compositions, i.e., large aspect ratio, controllable porosity, and shape. Such structural platforms make the fabricated thin films very practical for several realistic applications. We therefore present morphological and nanostructural properties of various deposited materials, which included metals, i.e., silver (Ag), and oxide compounds, i.e., tungsten oxide (WO{sub 3}), titanium dioxide (TiO{sub 2}), and indium tin oxide (ITO). Different PVD techniques based on DC magnetron sputtering and electron-beam evaporation, both with the integrated GLAD component, were discussed. We further explore engineered nanostructures which enable controls of optical, electrical, and mechanical properties. These improvements led to several practical applications in surface-enhanced Raman, smart windows, gas sensors, self-cleaning materials and transparent conductive oxides (TCO)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Two-dimensional numerical simulation of boron diffusion for pyramidally textured silicon

Multidimensional numerical simulation of boron diffusion is of great relevance for the improvement of industrial n-type crystalline silicon wafer solar cells. However, surface passivation of boron diffused area is typically studied in one dimension on planar lifetime samples. This approach neglects the effects of the solar cell pyramidal texture on the boron doping process and resulting doping profile. In this work, we present a theoretical study using a two-dimensional surface morphology for pyramidally textured samples. The boron diffusivity and segregation coefficient between oxide and silicon in simulation are determined by reproducing measured one-dimensional boron depth profiles prepared using different boron diffusion recipes on planar samples. The established parameters are subsequently used to simulate the boron diffusion process on textured samples. The simulated junction depth is found to agree quantitatively well with electron beam induced current measurements. Finally, chemical passivation on planar and textured samples is compared in device simulation. Particularly, a two-dimensional approach is adopted for textured samples to evaluate chemical passivation. The intrinsic emitter saturation current density, which is only related to Auger and radiative recombination, is also simulated for both planar and textured samples. The differences between planar and textured samples are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Contributed Review: Nuclear magnetic resonance core analysis at 0.3 T

Nuclear magnetic resonance (NMR) provides a powerful toolbox for petrophysical characterization of reservoir core plugs and fluids in the laboratory. Previously, there has been considerable focus on low field magnet technology for well log calibration. Now there is renewed interest in the study of reservoir samples using stronger magnets to complement these standard NMR measurements. Here, the capabilities of an imaging magnet with a field strength of 0.3 T (corresponding to 12.9 MHz for proton) are reviewed in the context of reservoir core analysis. Quantitative estimates of porosity (saturation) and pore size distributions are obtained under favorable conditions (e.g., in carbonates), with the added advantage of multidimensional imaging, detection of lower gyromagnetic ratio nuclei, and short probe recovery times that make the system suitable for shale studies. Intermediate field instruments provide quantitative porosity maps of rock plugs that cannot be obtained using high field medical scanners due to the field-dependent susceptibility contrast in the porous medium. Example data are presented that highlight the potential applications of an intermediate field imaging instrument as a complement to low field instruments in core analysis and for materials science studies in general.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Various forms of indexing HDMR for modelling multivariate classification problems

The Indexing HDMR method was recently developed for modelling multivariate interpolation problems. The method uses the Plain HDMR philosophy in partitioning the given multivariate data set into less variate data sets and then constructing an analytical structure through these partitioned data sets to represent the given multidimensional problem. Indexing HDMR makes HDMR be applicable to classification problems having real world data. Mostly, we do not know all possible class values in the domain of the given problem, that is, we have a non-orthogonal data structure. However, Plain HDMR needs an orthogonal data structure in the given problem to be modelled. In this sense, the main idea of this work is to offer various forms of Indexing HDMR to successfully model these real life classification problems. To test these different forms, several well-known multivariate classification problems given in UCI Machine Learning Repository were used and it was observed that the accuracy results lie between 80% and 95% which are very satisfactory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Extracting the diffusion tensor from molecular dynamics simulation with Milestoning

We propose an algorithm to extract the diffusion tensor from Molecular Dynamics simulations with Milestoning. A Kramers-Moyal expansion of a discrete master equation, which is the Markovian limit of the Milestoning theory, determines the diffusion tensor. To test the algorithm, we analyze overdamped Langevin trajectories and recover a multidimensional Fokker-Planck equation. The recovery process determines the flux through a mesh and estimates local kinetic parameters. Rate coefficients are converted to the derivatives of the potential of mean force and to coordinate dependent diffusion tensor. We illustrate the computation on simple models and on an atomically detailed system—the diffusion along the backbone torsions of a solvated alanine dipeptide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Investigation of electron-atom/molecule scattering resonances: Two complex multiconfigurational self-consistent field approaches

Resonances are temporarily bound states which lie in the continuum part of the Hamiltonian. If the electronic coordinates of the Hamiltonian are scaled (“dilated”) by a complex parameter, η = αe{sup iθ} (α, θ real), then its complex eigenvalues represent the scattering states (resonant and non-resonant) while the eigenvalues corresponding to the bound states and the ionization and the excitation thresholds remain real and unmodified. These make the study of these transient species amenable to the bound state methods. We developed a quadratically convergent multiconfigurational self-consistent field method (MCSCF), a well-established bound-state technique, combined with a dilated Hamiltonian to investigate resonances. This is made possible by the adoption of a second quantization algebra suitable for a set of “complex conjugate biorthonormal” spin orbitals and a modified step-length constraining algorithm to control the walk on the complex energy hypersurface while searching for the stationary point using a multidimensional Newton-Raphson scheme. We present our computational results for the {sup 2}PBe{sup −} shape resonances using two different computationally efficient methods that utilize complex scaled MCSCF (i.e., CMCSCF). These two methods are to straightforwardly use CMCSCF energy differences and to obtain energy differences using an approximation to the complex multiconfigurational electron propagator. It is found that, differing from previous computational studies by others, there are actually two {sup 2}PBe{sup −} shape resonances very close in energy. In addition, N{sub 2} resonances are examined using one of these methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Femtosecond stimulated Raman spectroscopy by six-wave mixing

Femtosecond Stimulated Raman Spectroscopy (FSRS) is motivated by the knowledge of the molecular geometry changes that accompany sub-picosecond chemical reactions. The detection of vibrational resonances throughout the entire fingerprint region of the spectrum with sub-100-fs delay precision is fairly straightforward to accomplish with the FSRS technique. Despite its utility, FSRS must contend with substantial technical challenges that stem from a large background of residual laser light and lower-order nonlinearities when all laser pulses are electronically resonant with the equilibrium system. In this work, a geometry based on five incident laser beams is used to eliminate much of this undesired background in experiments conducted on metmyoglobin. Compared to a three-beam FSRS geometry with all electronically resonant laser pulses, the five-beam approach described here offers major improvements in the data acquisition rate, sensitivity, and background suppression. The susceptibility of the five-beam geometry to experimental artifacts is investigated using control experiments and model calculations. Of particular concern are undesired cascades of third-order nonlinearities, which are known to challenge FSRS measurements carried out on electronically off-resonant systems. It is generally understood that “forbidden” steps in the desired nonlinear optical processes are the origin of the problems encountered under off-resonant conditions. In contrast, the present experiments are carried out under electronically resonant conditions, where such unfortunate selection rules do not apply. Nonetheless, control experiments based on spectroscopic line shapes, signal phases, and sample concentrations are conducted to rule out significant contributions from cascades of third-order processes. Theoretical calculations are further used to estimate the relative intensities of the direct and cascaded responses. Overall, the control experiments and model calculations presented in this work suggest promise for multidimensional resonance Raman investigations of heme proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Focus: Phase-resolved nonlinear terahertz spectroscopy—From charge dynamics in solids to molecular excitations in liquids

Intense terahertz (THz) electric field transients with amplitudes up to several megavolts/centimeter and novel multidimensional techniques are the key ingredients of nonlinear THz spectroscopy, a new area of basic research. Both nonlinear light-matter interactions including the non-perturbative regime and THz driven charge transport give new insight into the character and dynamics of low-energy excitations of condensed matter and into quantum kinetic phenomena. This article provides an overview of recent progress in this field, combining an account of technological developments with selected prototype results for liquids and solids. The potential of nonlinear THz methods for future studies of low-frequency excitations of condensed-phase molecular systems is discussed as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗