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At least 73 records · Page 4

Frequent Fulcrum Functions: The Basics of SCALE’s Graphical User Interface [Slides]

This tutorial introduces the Fulcrum graphical user interface and the basic functions that enhance the common activities of creating, editing, navigating, executing, and visualizing SCALE input files. This tutorial will help you become familiar with the Fulcrum input file text editor and the integrated input development environment features of autocompletion, automatic checking, cursor context, and input navigation. In addition, the Fulcrum and SCALE runtime environment will be reviewed to improve the understanding of job execution workflow. This tutorial does not cover data and geometry plotting. Please see the Advanced User Interface Capabilities tutorial for details regarding plotting data and geometry. No prior experience with SCALE is required. You can follow along using SCALE 6.2 or 6.3-beta.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Nuclear Fallout Models – An Overview

This presentation is an introduction to a full report, which is a tutorial for individuals using the products of the models reviewed.

nuclear fallout, models, software↗

Foreword to special issue: Papers from the 57th Annual Meeting of the APS Division of Plasma Physics, November 16–20, 2015, Savannah, Georgia, USA

The 57th annual meeting of the APS Division of Plasma Physics (DPP) was held November 16–20, 2015 in Savannah, Georgia. The meeting brings together researchers (undergraduate students through retirees) from all areas of plasma physics. 1887 abstracts were included in the program, approximately 200 more than the previous year. The presentations included five invited review talks, 97 invited talks, three invited postdeadline talks, and four tutorials. Furthermore, there were approximately 1780 contributed presentations, with about 40% oral and 60% poster. Three mini-conferences were held concurrently.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Practical gyrokinetics

We report thousands of gyrokinetic papers have been published since the introduction of the gyrokinetic change of variables. The intent here is not to review the field, but rather the goal is to present a tutorial providing insight into why gyrokinetics is an appropriate description of turbulent transport. The focus is on turbulent transport in axisymmetric tokamaks, but many of the ideas and techniques are applicable to stellarators and other magnetic fusion devices with nested surfaces of constant pressure. Besides the origins of gyrokinetics and recent insights, gyrokinetic orderings and gyrokinetic variables are summarized. Then a compact, but careful, derivation of the simplest electrostatic gyrokinetic equation for tokamaks is presented, along with a brief mention of gyrokinetics for stellarators. The advantages of assuming scale separation between the finer spatial scales and faster time variation of the turbulence and the global behaviour and slow temporal evolution of the background are stressed. Moreover, the procedure for removing the adiabatic or Maxwell–Boltzmann response is emphasized. Scale separation allows the near Maxwellian behaviour of the background and the rapid variation of the turbulence to be described by separate, local gyrokinetic equations. The turbulent fluctuations are found by solving the nonlinear gyrokinetic equation for the non-adiabatic portion of the fluctuating distribution function. Also, generalizations of the gyrokinetic equation so that it retains electromagnetic and flow modifications are considered in detail along with some symmetry properties. In addition, ambipolarity, particle transport and heat transport are addressed, along with a discussion of the complications associated with describing momentum transport and profile evolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Uncertainty quantification and propagation in CALPHAD modeling

Design is about making decisions bounded by a quantifiable degree of certainty. In the context of alloy design, Integrated Computational Materials Engineering (ICME) provides the framework whereby performance requirements are ultimately transformed into alloy/processing specifications through the combination of (complex) computational models connecting process-structure-property-performance relationships and experiments. Most ICME approaches consider the models used as deterministic and thus do not provide the means to make alloy design decisions with proper confidence measures. At the root of ICME lie CALPHAD models that describe the thermodynamics and phase stability of phases under specific thermodynamic boundary conditions. To date, the vast majority of efforts within the CALPHAD community have been deterministic in that thermodynamic models and the resulting thermodynamic properties and phase diagram features do not explicitly account for the uncertainties inherent in the model formulation or in the experimental/computational data used. In this contribution, we provide an overview of the state of the field. We review major efforts thus far and we then provide a (brief) tutorial on basic concepts of uncertainty quantification and propagation (UQ/UP) in CALPHAD. We discuss the major features of frequentist and Bayesian interpretations of uncertainty and proceed with a discussion of recent case studies in which UQ has been used to parameterize models for the thermodynamic properties of phases. We follow our discussion by presenting frameworks and demonstrating the propagation of uncertainty in thermodynamic properties and phase diagram predictions and briefly discuss how we can use Bayesian frameworks for rigorous model selection as well as for model fusion. Furthermore, we close our contribution by providing context for what has been done and what remains to be accomplished in order to fully embrace the management of uncertainty in CALPHAD modeling, a foundational element of ICME.

42 ENGINEERING↗

Practical Gyrokinetics

Thousands of gyrokinetic papers have been published since the introduction of the gyrokinetic change of variables. The intent here is not to review the field, but rather the goal is to present a tutorial providing insight into why gyrokinetics is an appropriate description of turbulent transport. The focus is on turbulent transport in axisymmetric tokamaks, but many of the ideas and techniques are applicable to stellarators and other magnetic fusion devices with nested surfaces of constant pressure. Besides the origins of gyrokinetics and recent insights, gyrokinetic orderings and gyrokinetic variables are summarized. Then a compact, but careful, derivation of the simplest electrostatic gyrokinetic equation for tokamaks is presented, along with a brief mention of gyrokinetics for stellarators. The advantages of assuming scale separation between the finer scales and faster time variation of the turbulence and the global behavior and slow temporal evolution of the background are stressed. Moreover, the procedure for removing the adiabatic or Maxwell-Boltzmann response is emphasized. Scale separation allows the near Maxwellian behavior of the background and the rapid variation of the turbulence to be described by separate local gyrokinetic equations. The turbulent fluctuations are found by solving the nonlinear gyrokinetic equation for the non-adiabatic portion of the fluctuating distribution function. Also, generalizations of the gyrokinetic equation so that it retains electromagnetic and flow modifications are considered in detail along with some symmetry properties. In addition, ambipolarity, particle transport, and heat transport are addressed, along with a discussion of the complications associated with describing momentum transport and profile evolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Tutorial: Machine Learning and Artificial Intelligence in Batteries

Machine learning (ML) promises to compress the time needed to characterize battery performance, lifetime and safety. By coupling ML with physical models and metrics, that learning can bridge across materials, chemistries and cell designs. This tutorial will discuss the most popular ML techniques and resources and review recent work in the electrochemical literature. Applications include materials discovery, image recognition for quantitative microscopy analysis, fast charge algorithm development and life prediction.

47 OTHER INSTRUMENTATION↗

Overcoming the diffraction limit by multi-photon interference: a tutorial

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.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Scientific Data Management (SDM) Center for Enabling Technologies. 2007-2012

Over the past five years, our activities have both established Kepler as a viable scientific workflow environment and demonstrated its value across multiple science applications. We have published numerous peer-reviewed papers on the technologies highlighted in this short paper and have given Kepler tutorials at SC06,SC07,SC08,and SciDAC 2007. Our outreach activities have allowed scientists to learn best practices and better utilize Kepler to address their individual workflow problems. Our contributions to advancing the state-of-the-art in scientific workflows have focused on the following areas. Progress in each of these areas is described in subsequent sections. Workflow development. The development of a deeper understanding of scientific workflows "in the wild" and of the requirements for support tools that allow easy construction of complex scientific workflows; Generic workflow components and templates. The development of generic actors (i.e.workflow components and processes) which can be broadly applied to scientific problems; Provenance collection and analysis. The design of a flexible provenance collection and analysis infrastructure within the workflow environment; and, Workflow reliability and fault tolerance. The improvement of the reliability and fault-tolerance of workflow environments.

97 MATHEMATICS AND COMPUTING↗

Sharing is Caring: A Practical Guide to FAIR(ER) Open Data Release

This is a two hour version of the FAIR(ER) tutorial we released at Barcelona 9/24. SAND2024-12152C. The only modifications were largely deletions, which don't require additional review. The one key difference that actually has changed material is in the Language section for Equitable Accessibility, which is almost word for word the same as previously approved SAND2025-04087W which is the website version of the presentation.

Henriksen, Amelia [Sandia National Laboratories (S↗

Quantum computing for fusion energy science applications

This is a review of recent research exploring and extending present-day quantum computing capabilities for fusion energy science applications. We begin with a brief tutorial on both ideal and open quantum dynamics, universal quantum computation, and quantum algorithms. Then, we explore the topic of using quantum computers to simulate both linear and nonlinear dynamics in greater detail. Because quantum computers can only efficiently perform linear operations on the quantum state, it is challenging to perform nonlinear operations that are generically required to describe the nonlinear differential equations of interest. In this work, we extend previous results on embedding nonlinear systems within linear systems by explicitly deriving the connection between the Koopman evolution operator, the Perron–Frobenius evolution operator, and the Koopman–von Neumann evolution (KvN) operator. We also explicitly derive the connection between the Koopman and Carleman approaches to embedding. Extension of the KvN framework to the complex-analytic setting relevant to Carleman embedding, and the proof that different choices of complex analytic reproducing kernel Hilbert spaces depend on the choice of Hilbert space metric are covered in the appendixes. Finally, we conclude with a review of recent quantum hardware implementations of algorithms on present-day quantum hardware platforms that may one day be accelerated through Hamiltonian simulation. We discuss the simulation of toy models of wave–particle interactions through the simulation of quantum maps and of wave–wave interactions important in nonlinear plasma dynamics.

Joseph, I. (ORCID:0000000255400840)↗

Thermal conductivity modeling of hybrid organic-inorganic crystals and superlattices

Hybrid organic-inorganic materials have attracted intensive research interests due to the superb physical properties that take advantage of both organic and inorganic components and their promising applications in functional devices such as light emitting diodes, solar cells, and flexible thermoelectrics. Understanding thermal transport in hybrid materials is of importance for both the reliability and the performance of the hybrid material-based systems. The organic-inorganic hybrid materials can be classified as nanocomposites, superlattices and crystals depending on the strength of organic-inorganic bonding and the feature size of organic and inorganic components. Previous research on thermal transport mainly focus on hybrid nanocomposites where phonon-interface scattering dominates the thermal transport process. However, in hybrid superlattices and crystals, organic and inorganic components are blended at the atomic scale by chemical bonds without a clear interface, and the phonon transport physics is not well understood. This article reviews the recent progress in ab-initio modeling on phonon transport in hybrid crystals and superlattices. The predicted thermal conductivity of II–VI based organic-inorganic semiconductors, organometal perovskites and organic-intercalated TiS2 superlattices are reviewed and compared with experimental data when available. This review provides guidance for modeling thermal conductivity of materials with complex atomic structures from the first principles, which could be a good tutorial for both graduate students and experienced researchers who are interested in thermal energy transport in emerging hybrid materials.

Chemistry↗

Bison Documentation Update, NEAMS Fuels Product Line Review Meeting

A brief overview of the status of the Bison documentation system is given. The Bison documentation system, which is built using the MOOSEDocs capability, has undergone significant development in the last two years to create a flexible, unified, and comprehensive documentation source for the Bison code. This documentation system, which is both hosted online (INL/MIS-18-50577) and can be built locally, integrates the older separate Bison user and theory manuals into a single format. The development of the documentation system, which is still ongoing, has three main objectives: improved step-by-step tutorial and workshop instructions for new users, implementation of detailed theory and input file information on a single page for each class, and increased accessibility of the documentation information. The progress and future work on these three objectives is reviewed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

2023 Data Science Challenge Notebooks

THE DATA SCIENCE INSTITUTE WILL BE INVITING STUDENTS FROM UC MERCED AND UC RIVERSIDE TO PARTICIPATE IN A DATA SCIENCE CHALLENGE AT LLNL. IN THE CHALLENGE, THE STUDENTS WILL EXPLORE A DATA-DRIVEN APPROACH TO RECONSTRUCTING ELECTROANATOMICAL MAPS OF THE HEART AT CLINICALLY RELEVANT RESOLUTIONS, COMBINING INPUT FROM THE STANDARD 12-LEAD ECG WITH ADVANCED MACHINE LEARNING TECHNIQUES. THE DATA THE STUDENTS WILL HAVE ACCESS TO HAS BEEN IM REVIEWED FOR EXTERNAL RELEASE. (LLNL-MI-835833) THESE NOTEBOOKS WILL PROVIDE THE STUDENTS WITH INSTRUCTIONS OF HOW TO LOAD THE DATA AND WORK WITH THE DATA, ALONG WITH TUTORIALS TO DO BASIC MACHINE LEARNING TASKS LIKE LOGISTIC REGRESSION AND IMAGE CLASSIFICATION.

Landajuela Larma, Mikel↗

Tutorial: Understanding residual stress in polycrystalline thin films through real-time measurements and physical models

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.

Chason, Eric↗

Proceedings of the National Renewable Energy Laboratory Wind Energy Systems Engineering Workshop

The second National Renewable Energy Laboratory (NREL) Wind Energy Systems Engineering Workshop was held in Broomfield, Colorado, from January 29 to February 1, 2013. The event included a day-and-a-half workshop exploring a wide variety of topics related to system modeling and design of wind turbines and plants. Following the workshop, 2 days of tutorials were held at NREL, showcasing software developed at Sandia National Laboratories, the National Aeronautics and Space Administration's Glenn Laboratories, and NREL. This document provides a brief summary of the various workshop activities and includes a review of the content and evaluation results from attendees.

17 WIND ENERGY↗

Cryo-FIB for TEM Investigation of Soft Matter and Beam Sensitive Energy Materials

Primarily driven by structural biology, the rapid advances in cryogenic electron microscopy techniques are now being adopted and applied by materials scientists. Samples that inherently have electron transparency can be rapidly frozen (vitrified) in amorphous ice and imaged directly on a cryogenic transmission electron microscopy (cryo-TEM), however this is not the case for many important materials systems, which can consist of layered structures, embedded architectures, or be contained within a device. Cryogenic focused ion beam (cryo-FIB) lift-out procedures have recently been developed to extract intact regions and interfaces of interest, that can then be thinned to electron transparency and transferred to the cryo-TEM for characterization. Several detailed studies have been reported demonstrating the cryo-FIB lift-out procedure, however due to its relative infancy in materials science improvements are still required to ensure the technique becomes more accessible and routinely successful. Here, we review recent results on the preparation of cryo-TEM lamellae using cryo-FIB and show that the technique is broadly applicable to a range of soft matter and beam sensitive energy materials. We then present a tutorial that can guide the materials scientist through the cryo-FIB lift-out process, highlighting recent methodological advances that address the most common failure points of the technique, such as needle attachment, lift-out and transfer, and final thinning.

36 MATERIALS SCIENCE↗