Tutorial on the Role of Cyclopentadienyl Ligands in the Discovery of Molecular Complexes of the Rare-Earth and Actinide Metals in New Oxidation States
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We describe the theory and application of SEC-MALS with minimal equations and a focus on synthetic polymer characterization.
Dynamical systems with translational or rotational symmetry arise frequently in studies of spatially extended physical systems, such as Navier-Stokes flows on periodic domains. In these cases, it is natural to express the state of the fluid in terms of a Fourier series truncated to a finite number of modes. Here, we study a 4-dimensional model with chaotic dynamics and SO(2) symmetry similar to those that appear in fluid dynamics problems. A crucial step in the analysis of such a system is symmetry reduction. We use the model to illustrate different symmetry-reduction techniques. The system's relative equilibria are conveniently determined by rewriting the dynamics in terms of a symmetry-invariant polynomial basis. However, for the analysis of its chaotic dynamics, the “method of slices,” which is applicable to very high-dimensional problems, is preferable. We show that a Poincaré section taken on the 'slice' can be used to further reduce this flow to what is for all practical purposes a unimodal map. This enables us to systematically determine all relative periodic orbits and their symbolic dynamics up to any desired period. We then present cycle averaging formulas adequate for systems with continuous symmetry and use them to compute dynamical averages using relative periodic orbits. The convergence of such computations is discussed.
Residual stress is a long-standing issue in thin film growth. Better understanding and control of film stress would lead to enhanced performance and reduced failures. In this work, we review how thin film stress is measured and interpreted. The results are used to describe a comprehensive picture that is emerging of what controls stress evolution. Examples from multiple studies are discussed to illustrate how the stress depends on key parameters (e.g., growth rate, material type, temperature, grain size, morphology, etc.). The corresponding stress-generating mechanisms that have been proposed to explain the data are also described. To develop a fuller understanding, we consider the kinetic factors that determine how much each of these processes contributes to the overall stress under different conditions. This leads to a kinetic model that can predict the dependence of the stress on multiple parameters. The model results are compared with the experiments to show how this approach can explain many features of stress evolution.
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Epitaxial thin films can offer unprecedented definition of an electrocatalyst surface, defining the crystallographic orientation, interaction with a current collector, and providing an atomically flat surface for quantitative spectroscopy yielding mechanistic insight. This review introduces experts in thin films to the important parameters of electrochemical setups, techniques, and methods for quantifying electrocatalytic activity and comparing it across the literature. Examples are drawn from the literature measuring oxygen electrocatalysis on epitaxial oxide thin films. Furthermore, we share best practices in the robust measurement of intrinsic activity of thin films, including methods of electrical contact and assessment of charge transport in situ. We conclude by highlighting recent insights from epitaxial films in understanding oxygen electrocatalysis.
Widespread use of hydrogen energy is contingent on the development of reliable and economical sources of hydrogen. Electrolysis from renewably-derived low-carbon electricity is a potentially viable method of hydrogen generation. Prime among the electrolysis technologies are those utilizing ion-conducting polymers (ionomers) including proton-exchange-membrane water electrolyzer (PEMWE). However, these technologies need to exhibit increased efficiency, performance, and durability to become commercially viable. Like most electrochemical devices, PEMWEs involve multiple components (e.g., catalyst, ionomer, transport layers, membrane, plates) and multiple phases, with phenomena occurring across different time and length scales. Furthermore, it is difficult to experimentally probe many of the species and phenomena during operation. Thus, mathematical modeling at the continuum level has been an invaluable aid in exploring, understanding, and optimizing PEMWE cell and components. Furthermore, this is especially true in the highly coupled and complex physics and chemistries that occur with the membrane-electrode assembly (MEA). The physics in a typical volume-averaged non-isothermal model include multiphase transport in porous media, concentrated-solution theory, Ohm's Law, and Butler-Volmer kinetics, and ion, gas, and water transport in the ionomer.
PyDM is a PyQt-based framework for building user interfaces for control systems. The goal is to provide a no-code, drag-and-drop system to make simple screens, as well as a straightforward python framework to build complex applications.
This repository contains example implementations of phase-field codes primarily for educational purposes. These codes demonstrate how a simple phase-field models can be implemented as an introduction for researchers new to the area (students, new staff, collaborators from different domains, etc.). The computer code includes highly documented Jupyter notebooks that implement phase-field models and analyze the results.
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The nature of light, extending from the optical to the x-ray regime, is reviewed from a diffraction point of view by comparing field-based statistical optics and photon-based quantum optics approaches. The topic is introduced by comparing historical diffraction concepts based on wave interference, Dirac’s notion of photon self-interference, Feynman’s interference of space–time photon probability amplitudes, and Glauber’s formulation of coherence functions based on photon detection. The concepts are elucidated by a review of how the semiclassical combination of the disparate photon and wave concepts have been used to describe light creation, diffraction, and detection. The origin of the fundamental diffraction limit is then discussed in both wave and photon pictures. By use of Feynman’s concept of probability amplitudes associated with independent photons, we show that quantum electrodynamics, the complete theory of light, reduces in lowest order to the conventional wave formalism of diffraction. As an introduction to multi-photon effects, we then review fundamental one- and two-photon experiments and detection schemes, in particular the seminal Hanbury Brown–Twiss experiment. The formal discourse of the paper starts with a treatment of first-order coherence theory. In first order, the statistical optics and quantum optics formulations of coherence are shown to be equivalent. This is elucidated by a discussion of Zernike’s powerful theorem of partial coherence propagation, a cornerstone of statistical optics, followed by its quantum derivation based on the interference of single-photon probability amplitudes. The treatment is then extended to second-order coherence theory, where the equivalence of wave and particle descriptions is shown to break down. This is illustrated by considering two photons whose space–time probability amplitudes are correlated through nonlinear birth processes, resulting in entanglement or cloning. In both cases, the two-photon diffraction patterns are shown to exhibit resolution below the conventional diffraction limit, defined by the one-photon diffraction patterns. The origin of the reduction is shown to arise from the interference of two-photon probability amplitudes. By comparing first- and second-order diffraction, it is shown that the conventional first-order concept of partial coherence with its limits of chaoticity and first-order coherence has the second-order analogue of partial entanglement, with its limits corresponding to two entangled photons (“entangled biphotons”) and two cloned photons (“cloned biphotons”), the latter being second-order coherent. The concept of cloned biphotons is extended to the case of $n$ cloned photons, resulting in a $1/n$ reduction of the diffraction limit. In the limit of $n$th-order collective state are shown to propagate on particle like trajectories, reproducing the 0th-order ray-optics picture. These results are discussed in terms of the linearity of quantum mechanics and Heisenberg’s space–momentum uncertainty principle. Finally, a general concept of coherence based on photon density is developed that in first order is equivalent to the conventional wave-based picture.
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SHARP, developed under the NEAMS Reactor Product Line, is an advanced modeling and simulation toolkit for the analysis of advanced nuclear reactors. SHARP is comprised of three physics modules currently including neutronics, thermal hydraulics, and structural mechanics. SHARP empowers designers to produce accurate results for modeling physical phenomena that have been identified as important for nuclear reactor analysis. SHARP can use existing physics codes and take advantage of existing infrastructure capabilities in the MOAB framework and the coupling driver/solver library, the Coupled Physics Environment (CouPE), which utilizes the widely used, scalable PETSc library. This report aims at identifying the coupled-physics simulation capability of SHARP by introducing the demonstration example called sahex in advance of the SHARP release expected by Mar 2016. sahex consists of 6 fuel pins with cladding, 1 control rod, sodium coolant and an outer duct wall that encloses all the other components. This example is carefully chosen to demonstrate the proof of concept for solving more complex demonstration examples such as EBR II assembly and ABTR full core. The workflow of preparing the input files, running the case and analyzing the results is demonstrated in this report. Moreover, an extension of the sahex model called sahex_core, which adds six homogenized neighboring assemblies to the full heterogeneous sahex model, is presented to test homogenization capabilities in both Nek5000 and PROTEUS. Some primary information on the configuration and build aspects for the SHARP toolkit, which includes capability to auto-download dependencies and configure/install with optimal flags in an architecture-aware fashion, is also covered by this report. A step-by-step instruction is provided to help users to create their cases. Details on these processes will be provided in the SHARP user manual that will accompany the first release.
GEOS is a massively parallel, multi-physics simulation application utilizing high performance computing (HPC) to address subsurface reservoir stimulation activities with the goal of optimizing current operations and evaluating innovative stimulation methods. GEOS enables coupling of di erent solvers associated with the various physical processes occurring during reservoir stimulation in unique and sophisticated ways, adapted to various geologic settings, materials and stimulation methods. Developed at the Lawrence Livermore National Laboratory (LLNL) as a part of a Laboratory-Directed Research and Development (LDRD) Strategic Initiative (SI) project, GEOS represents the culmination of a multi-year ongoing code development and improvement e ort that has leveraged existing code capabilities and sta expertise to design new computational geosciences software.