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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

WavePropaGator : interactive framework for X-ray free-electron laser optics design and simulations

This article describes the WavePropaGator (WPG) package, a new interactive software framework for coherent and partially coherent X-ray wavefront propagation simulations. The package has been developed at European XFEL for users at the existing and emerging free-electron laser (FEL) facilities, as well as at the third-generation synchrotron sources and future diffraction-limited storage rings. The WPG addresses the needs of beamline scientists and user groups to facilitate the design, optimization and improvement of X-ray optics to meet their experimental requirements. The package uses the Synchrotron Radiation Workshop (SRW) C/C++ library and its Python binding for numerical wavefront propagation simulations. The framework runs reliably under Linux, Microsoft Windows 7 and Apple Mac OS X and is distributed under an open-source license. The available tools allow for varying source parameters and optics layouts and visualizing the results interactively. The wavefront history structure can be used for tracking changes in every particular wavefront during propagation. The batch propagation mode enables processing of multiple wavefronts in workflow mode. The paper presents a general description of the package and gives some recent application examples, including modeling of full X-ray FEL beamlines and start-to-end simulation of experiments.

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

Resolvent-Techniques for Multiple Exercise Problems

We study optimal multiple stopping of strong Markov processes with random refraction periods. The refraction periods are assumed to be exponentially distributed with a common rate and independent of the underlying dynamics. Our main tool is using the resolvent operator. In the first part, we reduce infinite stopping problems to ordinary ones in a general strong Markov setting. This leads to explicit solutions for wide classes of such problems. Starting from this result, we analyze problems with finitely many exercise rights and explain solution methods for some classes of problems with underlying Lévy and diffusion processes, where the optimal characteristics of the problems can be identified more explicitly. We illustrate the main results with explicit examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Local quanta, unitary inequivalence, and vacuum entanglement

In this work we develop a formalism for describing localised quanta for a real-valued Klein–Gordon field in a one-dimensional box [0,R]. We quantise the field using non-stationary local modes which, at some arbitrarily chosen initial time, are completely localised within the left or the right side of the box. In this concrete set-up we directly face the problems inherent to a notion of local field excitations, usually thought of as elementary particles. Specifically, by computing the Bogoliubov coefficients relating local and standard (global) quantisations, we show that the local quantisation yields a Fock representation of the Canonical Commutation Relations (CCR) which is unitarily inequivalent to the standard one. In spite of this, we find that the local creators and annihilators remain well defined in the global Fock space F{sup G}, and so do the local number operators associated to the left and right partitions of the box. We end up with a useful mathematical toolbox to analyse and characterise local features of quantum states in F{sup G}. Specifically, an analysis of the global vacuum state |0{sub G}〉∈F{sup G} in terms of local number operators shows, as expected, the existence of entanglement between the left and right regions of the box. The local vacuum |0{sub L}〉∈F{sup L}, on the contrary, has a very different character. It is neither cyclic (with respect to any local algebra of operators) nor separating and displays no entanglement between left and right partitions. Further analysis shows that the global vacuum also exhibits a distribution of local excitations reminiscent, in some respects, of a thermal bath. We discuss how the mathematical tools developed herein may open new ways for the analysis of fundamental problems in local quantum field theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Variationally consistent Maxwell stress in flexoelectric structures under finite deformation and immersed in free space

Maxwell stress refers to the mechanical stress exerted on a dielectric material due to the presence of electric fields. It plays a significant role in the interaction between a dielectric material and the surrounding free space under finite deformation. Previous research on finite deformation of flexoelectricity mainly adopted a modified form of Maxwell stress, potentially not able to correctly capture some physical phenomena, such as the compression of a dielectric droplet in an electric field. In this work, we propose a consistent and complete variational principle for flexoelectricity, in which the Maxwell stress emerges naturally from the derivation, without introducing additional assumptions. An Isogeometric analysis-based numerical framework is developed accordingly and verified by both linear and nonlinear benchmark cases compared with experimental results. The present framework successfully captures and quantifies the behaviors of conductive liquids and soft dielectric solids subjected to an external electric field. Finally, a novel scenario is investigated in which a flexoelectric beam immersed in free space is analyzed, showing the interesting distribution of Maxwell stress-induced tractions at opposing boundaries. The test demonstrates that a higher dielectric constant can effectively enhance the material's stiffness in response to the external electric loading.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Estimation of sheath potentials in front of ASDEX upgrade ICRF antenna with SSWICH asymptotic code

Multi-megawatt Ion Cyclotron Range of Frequencies (ICRF) heating became problematic in ASDEX Upgrade (AUG) tokamak after coating of ICRF antenna limiters and other plasma facing components by tungsten. Strong impurity influx was indeed produced at levels of injected power markedly lower than in the previous experiments. It is assumed that the impurity production is mainly driven by parallel component of Radio-Frequency (RF) antenna electric near-field E// that is rectified in sheaths. In this contribution we estimate poloidal distribution of sheath Direct Current (DC) potential in front of the ICRF antenna and simulate its relative variations over the parametric scans performed during experiments, trying to reproduce some of the experimental observations. In addition, relative comparison between two types of AUG ICRF antenna configurations, used for experiments in 2014, has been performed. For this purpose we use the Torino Polytechnic Ion Cyclotron Antenna (TOPICA) code and asymptotic version of the Self-consistent Sheaths and Waves for Ion Cyclotron Heating (SSWICH) code. Further, we investigate correlation between amplitudes of the calculated oscillating sheath voltages and the E// fields computed at the lateral side of the antenna box, in relation with a heuristic antenna design strategy at IPP Garching to mitigate RF sheaths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Computational stochastic model of ions implantation

Implantation flux ions into crystal leads to phase transition /PT/ 1-st kind. Damaging lattice is associated with processes clustering vacancies and gaseous bubbles as well their brownian motion. System of stochastic differential equations /SDEs/ Ito for evolution stochastic dynamical variables corresponds to the superposition Wiener processes. The kinetic equations in partial derivatives /KE/, Kolmogorov-Feller and Einstein-Smolukhovskii, were formulated for nucleation into lattice of weakly soluble gases. According theory, coefficients of stochastic and kinetic equations uniquely related. Radiation stimulated phase transition are characterized by kinetic distribution functions /DFs/ of implanted clusters versus their sizes and depth of gas penetration into lattice. Macroscopic parameters of kinetics such as the porosity and stress calculated in thin layers metal/dielectric due to Xe{sup ++} irradiation are attracted as example. Predictions of porosity, important for validation accumulation stresses in surfaces, can be applied at restoring of objects the cultural heritage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Photoelectron Spectroscopy and Computational Study on Microsolvated [B 10 H 10 ] 2– Clusters and Comparisons to Their [B 12 H 12 ] 2– Analogues

Microhydrated closo-Boranes have attracted great interests due to their superchaotropic activity related to well-known Hofmeister effect and important applications in biomedical and battery fields. In this work, we report a combined negative ion photoelectron spectroscopy and quantum chemical investigation on hydrated closo-decaborate clusters [B 10 H 10 ] 2- ·nH 2 O (n = 1 – 7) with a direct comparison to their analogues [B 12 H 12 ] 2- ·nH 2 O and free water clusters. A single H 2 O molecule is found sufficient to stabilize the intrinsically unstable [B 10 H 10 ] 2- dianion. The first two water molecules strongly interact with the solute forming B-H···H-O dihydrogen bonds while additional water molecules show substantially reduced binding energies. Unlike [B 12 H 12 ] 2- ·nH 2 O possessing highly structured water network with the attached H 2 O molecules arranged in a unified pattern by maximizing B-H···H-O dihydrogen bonding, distinct structural arrangements of the water clusters within [B 10 H 10 ] 2– ·nH 2 O are achieved with the water cluster networks from trimer to heptamer resembling free water clusters. Such a distinct difference arises from the variations in size, symmetry, and charge distributions between these two dianions. Finally, the present finding again confirms the structural diversity of hydrogen-bonding networks in microhydrated closo-boranes and enrich our understanding of aqueous borate chemistry.

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

Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians

We present a formulation of Laplace-transformed atomic orbital-based second-order Møller–Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate the effect of separation of charge distributions on the Coulomb and exchange energy contributions, which show the same long-range decay with the inter-electronic/atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the proper distance behavior is introduced to the quaternion Schwarz-type estimates as for non-relativistic MP2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Model of a Thin Current Sheet in the Earth’s Magnetotail with a Kinetic Description of Magnetized Electrons

Steady-state two-dimensional thin current sheets (TCSs) in collisionless space plasma, similar to the current sheet of the near-Earth magnetotail, are considered. The magnetic field of the sheet is orthogonal to the current and has a nonzero normal component, the electrons are magnetized, and the ions are unmagnetized. To solve the problem of kinetic description of electrons in such current sheets in a general form, they are described by the Vlasov equation in the drift approximation, the general solution to which is found in the form of a function of three independent integrals of the system of drift motion equations. An important case is considered in which the electron guiding centers obey a Maxwell–Boltzmann distribution in a stationary electromagnetic field. The obtained results make it possible to create one- and two-dimensional numerical− analytical models of current sheets in which unmagnetized ions are described by the Vlasov equation, which should be solved numerically, whereas the contribution of magnetized electrons is taken into account analytically. To numerically solve the time-independent Vlasov equation, a new method is proposed that allows one to perform the bulk of computations by using graphic processors. On the basis of the new theory, a one-dimensional numerical−analytical model of a steady-state TCS in the near-Earth magnetotail is presented, TCS configurations are calculated, and the role of electrostatic effects and electron pressure anisotropy is analyzed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Enhancement of Rydberg Blockade via Microwave Dressing

Experimental control over the strength and angular dependence of interactions between atoms is a key capability for advancing quantum technologies. Here, in this work, we use microwave dressing to manipulate and enhance Rydberg-Rydberg interactions in an atomic ensemble. By varying the cloud length relative to the blockade radius and measuring the statistics of the light retrieved from the ensemble, we demonstrate a clear enhancement of the interaction strength due to microwave dressing. These results are successfully captured by a theoretical model that accounts for the excitation dynamics, atomic density distribution, and phase-matched retrieval efficiency. Our approach offers a versatile platform for further engineering interactions by exploiting additional features of the microwave fields, such as polarization and detuning, opening pathways for new quantum control strategies.

collective effects in quantum optics↗
DOE OSTI2015

Molecular dynamics simulation of radiation damage cascades in diamond

Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

An exact inversion method for extracting orientation ordering by small-angle scattering

Here, we outline a nonparametric inversion strategy for determining the orientation distribution function (ODF) of sheared interacting rods using small-angle scattering techniques. With the presence of direct inter-rod interaction and fluid mechanical forces, the scattering spectra are no longer characterized by the azimuthal symmetry in the coordinates defined by the principal directions of simple shear conditions, which severely compounds the reconstruction of ODFs based on currently available methods developed for dilute systems. Using a real spherical harmonic expansion scheme, the real-space ODFs are uniquely determined from the anisotropic scattering spectra and their numerical accuracy is verified computationally. Our method can be generalized to extract ODFs of uniaxially anisotropic objects under different flow conditions in a properly transformed reference frame with suitable basis vectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Weak scaling of the contact distance between two fluctuating interfaces with system size

A pair of flat parallel surfaces, each freely diffusing along the direction of their separation, will eventually come into contact. If the shapes of these surfaces also fluctuate, then contact will occur when their centers-of-mass remain separated by a nonzero distance ℓ. An example of such a situation is the motion of interfaces between two phases at conditions of thermodynamic coexistence, and in particular the annihilation of domain wall pairs under periodic boundary conditions. Here we present a general approach to calculate the probability distribution of the contact distance ℓ and determine how its most likely value ℓ* depends on the surfaces' lateral size L. Using the Edward-Wilkinson equation as a model for interfaces, we demonstrate that ℓ* scales weakly with system size, i.e., the dependence of ℓ* on L for both (1+1)- and (2+1)-dimensional interfaces is such that lim L→∞ (ℓ*/L) = 0. In particular, for (2+1)-dimensional interfaces ℓ* is an algebraic function of logL, a result that is confirmed by computer simulations of slab-shaped domains formed under periodic boundary conditions. Overall, this weak scaling implies that such domains remain topologically intact until ℓ becomes very small compared to the lateral size of the interface, contradicting expectations from equilibrium thermodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Variational Monte Carlo Calculations of A ≤ 4 Nuclei with an Artificial Neural-Network Correlator Ansatz

Here, the complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where nonperturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to approximate quantum many-body states in condensed matter and chemistry problems. In this work we introduce a neural-network quantum state ansatz to model the ground-state wave function of light nuclei, and approximately solve the nuclear many-body Schrodinger equation. Using efficient stochastic sampling and optimization schemes, our approach extends pioneering applications of ANNs in the field, which present exponentially scaling algorithmic complexity. We compute the binding energies and point-nucleon densities of A ≤ 4 nuclei as emerging from a leading-order pionless effective field theory Hamiltonian. We successfully benchmark the ANN wave function against more conventional parametrizations based on two- and three-body Jastrow functions, and virtually exact Green's function Monte Carlo results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

The predominance of Kohn–Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software implementations which are capable of leveraging the latest advances in modern high-performance computing (HPC). With recent trends in HPC leading toward increasing reliance on heterogeneous accelerator-based architectures such as graphics processing units (GPU), existing code bases must embrace these architectural advances to maintain the high levels of performance that have come to be expected for these methods. In this work, we purpose a three-level parallelism scheme for the distributed numerical integration of the exchange-correlation (XC) potential in the Gaussian basis set discretization of the Kohn–Sham equations on large computing clusters consisting of multiple GPUs per compute node. In addition, we purpose and demonstrate the efficacy of the use of batched kernels, including batched level-3 BLAS operations, in achieving high levels of performance on the GPU. We demonstrate the performance and scalability of the implementation of the purposed method in the NWChemEx software package by comparing to the existing scalable CPU XC integration in NWChem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles

A density functional theory parameterized lattice gas cluster expansion of oxygen on an Fe(100) surface is developed in the presence and absence of an applied positive and negative external electric field, characterizing the heterogeneity in oxygen's surface distribution and the effect of an external electric field on the lateral interactions between the adsorbates. We show that the presence of a negative electric field tends to weaken both attractive and repulsive interactions while the positive electric field tends to strengthen these interactions, altering surface distributions and ground state configurations. Since lateral interactions have been shown to play a critical role in defining catalytic behavior, the application of an applied electric field has the potential to be a useful tool in adjusting critical chemical properties of Fe-based hydrodeoxygenation catalysts, by decreasing the repulsive interactions between the adspecies in the presence of a negative field and thereby mitigating the formation of an oxide.

Bray, Jacob E.↗
DOE OSTI2020

Nonlinear sparse Bayesian learning for physics-based models

This paper addresses the issue of overfitting while calibrating unknown parameters of over-parameterized physics-based models with noisy and incomplete observations. Here, a semi-analytical Bayesian framework of nonlinear sparse Bayesian learning (NSBL) is proposed to identify sparsity among model parameters during Bayesian inversion. NSBL offers significant advantages over machine learning algorithm of sparse Bayesian learning (SBL) for physics-based models, such as 1) the likelihood function or the posterior parameter distribution is not required to be Gaussian, and 2) prior parameter knowledge is incorporated into sparse learning (i.e. not all parameters are treated as questionable). NSBL employs the concept of automatic relevance determination (ARD) to facilitate sparsity among questionable parameters through parameterized prior distributions. The analytical tractability of NSBL is enabled by employing Gaussian ARD priors and by building a Gaussian mixture-model approximation of the posterior parameter distribution that excludes the contribution of ARD priors. Subsequently, type-II maximum likelihood is executed using Newton's method whereby the evidence and its gradient and Hessian information are computed in a semi-analytical fashion. We show numerically and analytically that SBL is a special case of NSBL for linear regression models. Subsequently, a linear regression example involving multimodality in both parameter posterior pdf and model evidence is considered to demonstrate the performance of NSBL in cases where SBL is inapplicable. Next, NSBL is applied to identify sparsity among the damping coefficients of a mass-spring-damper model of a shear building frame. These numerical studies demonstrate the robustness and efficiency of NSBL in alleviating overfitting during Bayesian inversion of nonlinear physics-based models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The use of wavelet filters for reducing noise in posterior fossa Computed Tomography images

Wavelet transform based de-noising like wavelet shrinkage, gives the good results in CT. This procedure affects very little the spatial resolution. Some applications are reconstruction methods, while others are a posteriori de-noising methods. De-noising after reconstruction is very difficult because the noise is non-stationary and has unknown distribution. Therefore, methods which work on the sinogram-space don’t have this problem, because they always work over a known noise distribution at this point. On the other hand, the posterior fossa in a head CT is a very complex region for physicians, because it is commonly affected by artifacts and noise which are not eliminated during the reconstruction procedure. This can leads to some false positive evaluations. The purpose of our present work is to compare different wavelet shrinkage de-noising filters to reduce noise, particularly in images of the posterior fossa within CT scans in the sinogram-space. This work describes an experimental search for the best wavelets, to reduce Poisson noise in Computed Tomography (CT) scans. Results showed that de-noising with wavelet filters improved the quality of posterior fossa region in terms of an increased CNR, without noticeable structural distortions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗