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At least 343 records · Page 19

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DOE OSTI2011

Plasma Simulation Program

Many others in the fusion energy and advanced scientific computing communities participated in the development of this plan. The core planning team is grateful for their important contributions. This summary is meant as a quick overview the Fusion Simulation Program's (FSP's) purpose and intentions. There are several additional documents referenced within this one and all are supplemental or flow down from this Program Plan. The overall science goal of the DOE Office of Fusion Energy Sciences (FES) Fusion Simulation Program (FSP) is to develop predictive simulation capability for magnetically confined fusion plasmas at an unprecedented level of integration and fidelity. This will directly support and enable effective U.S. participation in International Thermonuclear Experimental Reactor (ITER) research and the overall mission of delivering practical fusion energy. The FSP will address a rich set of scientific issues together with experimental programs, producing validated integrated physics results. This is very well aligned with the mission of the ITER Organization to coordinate with its members the integrated modeling and control of fusion plasmas, including benchmarking and validation activities. [1]. Initial FSP research will focus on two critical Integrated Science Application (ISA) areas: ISA1, the plasma edge; and ISA2, whole device modeling (WDM) including disruption avoidance. The first of these problems involves the narrow plasma boundary layer and its complex interactions with the plasma core and the surrounding material wall. The second requires development of a computationally tractable, but comprehensive model that describes all equilibrium and dynamic processes at a sufficient level of detail to provide useful prediction of the temporal evolution of fusion plasma experiments. The initial driver for the whole device model will be prediction and avoidance of discharge-terminating disruptions, especially at high performance, which are a critical impediment to successful operation of machines like ITER. If disruptions prove unable to be avoided, their associated dynamics and effects will be addressed in the next phase of the FSP.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2013

Many-body energy localization transition in periodically driven systems

According to the second law of thermodynamics the total entropy of a system is increased during almost any dynamical process. The positivity of the specific heat implies that the entropy increase is associated with heating. This is generally true both at the single particle level, like in the Fermi acceleration mechanism of charged particles reflected by magnetic mirrors, and for complex systems in everyday devices. Notable exceptions are known in noninteracting systems of particles moving in periodic potentials. Here the phenomenon of dynamical localization can prevent heating beyond certain threshold. The dynamical localization is known to occur both at classical (Fermi–Ulam model) and at quantum levels (kicked rotor). However, it was believed that driven ergodic systems will always heat without bound. Here, on the contrary, we report strong evidence of dynamical localization transition in both classical and quantum periodically driven ergodic systems in the thermodynamic limit. This phenomenon is reminiscent of many-body localization in energy space. -- Highlights: •A dynamical localization transition in periodically driven ergodic systems is found. •This phenomenon is reminiscent of many-body localization in energy space. •Our results are valid for classical and quantum systems in the thermodynamic limit. •At critical frequency, the short time expansion for the evolution operator breaks down. •The transition is associated to a divergent time scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

RETENTION OF STELLAR-MASS BLACK HOLES IN GLOBULAR CLUSTERS

Globular clusters should be born with significant numbers of stellar-mass black holes (BHs). It has been thought for two decades that very few of these BHs could be retained through the cluster lifetime. With masses {approx}10 M{sub Sun }, BHs are {approx}20 times more massive than an average cluster star. They segregate into the cluster core, where they may eventually decouple from the remainder of the cluster. The small-N core then evaporates on a short timescale. This is the so-called Spitzer instability. Here we present the results of a full dynamical simulation of a globular cluster containing many stellar-mass BHs with a realistic mass spectrum. Our Monte Carlo simulation code includes detailed treatments of all relevant stellar evolution and dynamical processes. Our main finding is that old globular clusters could still contain many BHs at present. In our simulation, we find no evidence for the Spitzer instability. Instead, most of the BHs remain well mixed with the rest of the cluster, with only the innermost few tens of BHs segregating significantly. Over the 12 Gyr evolution, fewer than half of the BHs are dynamically ejected through strong binary interactions in the cluster core. The presence of BHs leads to long-term heating of the cluster, ultimately producing a core radius on the high end of the distribution for Milky Way globular clusters (and those of other galaxies). A crude extrapolation from our model suggests that the BH-BH merger rate from globular clusters could be comparable to the rate in the field.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Visualization of Dynamic Vortex Structures in Magnetic Films with Uniaxial Anisotropy (Micromagnetic Simulation)

Three-dimensional computer simulation of dynamic processes in a moving domain boundary separating domains in a soft magnetic uniaxial film with planar anisotropy is performed by numerical solution of Landau-Lifshitz-Gilbert equations. The developed visualization methods are used to establish the connection between the motion of surface vortices and antivortices, singular (Bloch) points, and core lines of intrafilm vortex structures. A relation between the character of magnetization dynamics and the film thickness is found. The analytical models of spatial vortex structures for imitation of topological properties of the structures observed in micromagnetic simulation are constructed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Purdue Contribution of Fusion Simulation Program

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2011

Fusion Simulation Program Execution Plan

The overall science goal of the FSP is to develop predictive simulation capability for magnetically confined fusion plasmas at an unprecedented level of integration and fidelity. This will directly support and enable effective U.S. participation in research related to the International Thermonuclear Experimental Reactor (ITER) and the overall mission of delivering practical fusion energy. The FSP will address a rich set of scientific issues together with experimental programs, producing validated integrated physics results. This is very well aligned with the mission of the ITER Organization to coordinate with its members the integrated modeling and control of fusion plasmas, including benchmarking and validation activities. Initial FSP research will focus on two critical areas: 1) the plasma edge and 2) whole device modeling including disruption avoidance. The first of these problems involves the narrow plasma boundary layer and its complex interactions with the plasma core and the surrounding material wall. The second requires development of a computationally tractable, but comprehensive model that describes all equilibrium and dynamic processes at a sufficient level of detail to provide useful prediction of the temporal evolution of fusion plasma experiments. The initial driver for the whole device model (WDM) will be prediction and avoidance of discharge-terminating disruptions, especially at high performance, which are a critical impediment to successful operation of machines like ITER. If disruptions prove unable to be avoided, their associated dynamics and effects will be addressed in the next phase of the FSP. The FSP plan targets the needed modeling capabilities by developing Integrated Science Applications (ISAs) specific to their needs. The Pedestal-Boundary model will include boundary magnetic topology, cross-field transport of multi-species plasmas, parallel plasma transport, neutral transport, atomic physics and interactions with the plasma wall. It will address the origins and structure of the plasma electric field, rotation, the L-H transition, and the wide variety of pedestal relaxation mechanisms. The Whole Device Model will predict the entire discharge evolution given external actuators (i.e., magnets, power supplies, heating, current drive and fueling systems) and control strategies. Based on components operating over a range of physics fidelity, the WDM will model the plasma equilibrium, plasma sources, profile evolution, linear stability and nonlinear evolution toward a disruption (but not the full disruption dynamics). The plan assumes that, as the FSP matures and demonstrates success, the program will evolve and grow, enabling additional science problems to be addressed. The next set of integration opportunities could include: 1) Simulation of disruption dynamics and their effects; 2) Prediction of core profile including 3D effects, mesoscale dynamics and integration with the edge plasma; 3) Computation of non-thermal particle distributions, self-consistent with fusion, radio frequency (RF) and neutral beam injection (NBI) sources, magnetohydrodynamics (MHD) and short-wavelength turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

High-Throughput Microfluidics Platform for Intracellular Delivery and Sampling of Biomolecules from Live Cells

Nondestructive cell membrane permeabilization systems enable the intracellular delivery of exogenous biomolecules for cell engineering tasks as well as the temporal sampling of cytosolic contents from live cells for the analysis of dynamic processes. Here, in this paper, we report a microwell array format live-cell analysis device (LCAD) that can perform localized-electroporation induced membrane permeabilization, for cellular delivery or sampling, and directly interfaces with surface-based biosensors for analyzing the extracted contents. We demonstrate the capabilities of the LCAD via an automated high-throughput workflow for multimodal analysis of live-cell dynamics, consisting of quantitative measurements of enzyme activity using self-assembled monolayers for MALDI mass spectrometry (SAMDI) and deep-learning enhanced imaging and analysis. By combining a fabrication protocol that enables robust assembly and operation of multilayer devices with embedded gold electrodes and an automated imaging workflow, we successfully deliver functional molecules (plasmid and siRNA) into live cells at multiple time-points and track their effect on gene expression and cell morphology temporally. Furthermore, we report sampling performance enhancements, achieving saturation levels of protein tyrosine phosphatase activity measured from as few as 60 cells, and demonstrate control over the amount of sampled contents by optimization of electroporation parameters using a lumped model. Lastly, we investigate the implications of cell morphology on electroporation-induced sampling of fluorescent molecules using a deep-learning enhanced image analysis workflow.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Roadmap on multiscale materials modeling

Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingly, for quantitative predictions that can be used as part of a design tool in full partnership with experimental synthesis and characterization. Modeling and simulation is the essential bridge from good science to good engineering, spanning from fundamental understanding of materials behavior to deliberate design of new materials technologies leveraging new properties and processes. This Roadmap presents a broad overview of the extensive impact computational modeling has had in materials science in the past few decades, and offers focused perspectives on where the path forward lies as this rapidly expanding field evolves to meet the challenges of the next few decades. The Roadmap offers perspectives on advances within disciplines as diverse as phase field methods to model mesoscale behavior and molecular dynamics methods to deduce the fundamental atomic-scale dynamical processes governing materials response, to the challenges involved in the interdisciplinary research that tackles complex materials problems where the governing phenomena span different scales of materials behavior requiring multiscale approaches. The shift from understanding fundamental materials behavior to development of quantitative approaches to explain and predict experimental observations requires advances in the methods and practice in simulations for reproducibility and reliability, and interacting with a computational ecosystem that integrates new theory development, innovative applications, and an increasingly integrated software and computational infrastructure that takes advantage of the increasingly powerful computational methods and computing hardware.

36 MATERIALS SCIENCE↗

DOE OSTI2022

EXPANSE: A time-of-flight EXPanded Angle Neutron Spin Echo spectrometer at the Second Target Station of the Spallation Neutron Source

EXPANSE, an EXPanded Angle Neutron Spin Echo instrument, has been proposed and selected as one of the first suite of instruments to be built at the Second Target Station of the Spallation Neutron Source at the Oak Ridge National Laboratory. This instrument is designed to address scientific problems that involve high-energy resolution (neV– μeV) of dynamic processes in a wide range of materials. The wide-angle detector banks of EXPANSE provide coverage of nearly two orders of magnitude in scattering wavenumbers, and the wide wavelength band affords approximately four orders of magnitude in Fourier times. This instrument will offer unique capabilities that are not available in the currently existing neutron scattering instruments in the United States. Specifically, EXPANSE will enable direct measurements of slow dynamics in the time domain over wide Q-ranges simultaneously and will also enable time-resolved spectroscopic studies. The instrument is expected to contribute to a diverse range of science areas, including soft matter, polymers, biological materials, liquids and glasses, energy materials, unconventional magnets, and quantum materials.

47 OTHER INSTRUMENTATION↗

DOE OSTI2018

Modeling and analysis of solvent removal during Li-ion battery electrode drying

In this paper, we study the design aspects and process dynamics of solvent removal from Lithium-ion battery electrode coatings. For this, we use a continuum level mathematical model to describe the physical phenomenon of cathode drying involving coupled simultaneous heat and mass transfer with phase change. Our results indicate that around 90% of solvent is removed in less than half of the overall drying time. We study the effect of varying temperature and air velocity on the drying process. We show that the overall drying energy can be reduced by at least 50% by using a multi-zone drying process. Also, the peak solvent flux can be reduced by at least 40%. We further present the effect of using an aqueous solvent instead of N-Methyl-2-pyrrolidone (NMP) in electrode drying. Our results indicate that Water dries nearly 4.5 times faster as compared to NMP and requires nearly 10 times less overall drying energy per kg of solvent.

25 ENERGY STORAGE↗

DOE OSTI2013

Unraveling structural evolution of LiNi 0.5 Mn 1.5 O 4 by in situ neutron diffraction

Here, we report that the electrochemical properties of the spinel LiNi 0.5 Mn 1.5 O 4 cathode material are influenced by the synthesis processes, which determines the impurity phase and the distribution of Ni and Mn in the spinel structure. Taking advantage of neutron's high sensitivity to Ni and Mn, in situ neutron diffraction has been employed to quantify the phase formation/structural evolution process under continuous heating/cooling and isothermal annealing conditions. The results show that the subtle Ni and Mn ordering process occurs slowly at 700 °C and the degree of ordering can be controlled by the annealing time. At temperatures above 750 °C, the LiNi 0.5 Mn 1.5 O 4 spinel phase starts to decompose into the rock-salt impurity phase accompanied by the release of O 2 . The rock-salt phase reverts back to the spinel phase upon cooling along with the oxygen uptake. In conclusion, the dynamic process of structural evolution of LiNi 0.5 Mn 1.5 O 4 that was unraveled by in situ neutron diffraction is valuable for guiding the synthesis of cathode materials with desirable properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Microscale Confinement features in microfluidic devices can affect biofilm

Biofilms are aggregations of microbes that are encased by extra-cellular polymeric substances (EPS) and adhere to surfaces and interfaces. Biofilm development on abiotic surfaces is a dynamic process, which typically proceeds through an initial phase of adhesion of plankntonic microbes to the substrate, followed by events such as growth, maturation and EPS secretion. However, the coupling of hydrodynamics, microbial adhesion and biofilm growth remain poorly understood. Here, we investigate the effect of semiconfined features on biofilm formation. Using a microfluidic device and fluorescent time-lapse microscopy, we establish that confinement features can significantly affect biofilm formation. Biofilm dynamics change not only as a function of confinement features, but also of the total fluid flow rate, and our combination of experimental results and numerical simulations reveal insights into the link between hydrodynamics and biofilm formation.

biofilm↗

DOE OSTI2023

Real-space observation of ergodicity transitions in artificial spin ice

Abstract Ever since its introduction by Ludwig Boltzmann, the ergodic hypothesis became a cornerstone analytical concept of equilibrium thermodynamics and complex dynamic processes. Examples of its relevance range from modeling decision-making processes in brain science to economic predictions. In condensed matter physics, ergodicity remains a concept largely investigated via theoretical and computational models. Here, we demonstrate the direct real-space observation of ergodicity transitions in a vertex-frustrated artificial spin ice. Using synchrotron-based photoemission electron microscopy we record thermally-driven moment fluctuations as a function of temperature, allowing us to directly observe transitions between ergodicity-breaking dynamics to system freezing, standing in contrast to simple trends observed for the temperature-dependent vertex populations, all while the entropy features arise as a function of temperature. These results highlight how a geometrically frustrated system, with thermodynamics strictly adhering to local ice-rule constraints, runs back-and-forth through periods of ergodicity-breaking dynamics. Ergodicity breaking and the emergence of memory is important for emergent computation, particularly in physical reservoir computing. Our work serves as further evidence of how fundamental laws of thermodynamics can be experimentally explored via real-space imaging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

An open source platform for multi-scale spatially distributed simulations of microbial ecosystems

The goal of this project was to develop a tool for facilitating simulation, validation and discovery of multiscale dynamical processes in microbial ecosystems. This led to the development of an open-source software platform for Computation Of Microbial Ecosystems in Time and Space (COMETS). COMETS performs spatially distributed time-dependent flux balance based simulations of microbial metabolism. Our plan involved building the software platform itself, calibrating and testing it through comparison with experimental data, and integrating simulations and experiments to address important open questions on the evolution and dynamics of cross-feeding interactions between microbial species.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Herschel observations of the W3 GMC (II): Clues to the formation of clusters of high-mass stars

The W3 giant molecular cloud is a prime target for investigating the formation of high-mass stars and clusters. This second study of W3 within the HOBYS Key Program provides a comparative analysis of subfields within W3 to further constrain the processes leading to the observed structures and stellar population. Probability density functions (PDFs) and cumulative mass distributions (CMDs) were created from dust column density maps, quantified as extinction A{sub V}. The shape of the PDF, typically represented with a lognormal function at low A{sub V} “breaking” to a power-law tail at high A{sub V}, is influenced by various processes including turbulence and self-gravity. The breaks can also be identified, often more readily, in the CMDs. The PDF break from lognormal (A{sub V}(SF) ≈ 6–10 mag) appears to shift to higher A{sub V} by stellar feedback, so that high-mass star-forming regions tend to have higher PDF breaks. A second break at A{sub V}>50 mag traces structures formed or influenced by a dynamic process. Because such a process has been suggested to drive high-mass star formation in W3, this second break might then identify regions with potential for hosting high-mass stars/clusters. Stellar feedback appears to be a major mechanism driving the local evolution and state of regions within W3. A high initial star formation efficiency in a dense medium could result in a self-enhancing process, leading to more compression and favorable star formation conditions (e.g., colliding flows), a richer stellar content, and massive stars. This scenario would be compatible with the “convergent constructive feedback” model introduced in our previous Herschel study.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Platform for efficient large-scale storage and analysis of multi-omics data in plant and microbial systems (Final Technical Report)

Genomic variation at the sequence level fundamentally affects the phenotypic state of all organisms at all stages of development, while dynamic processes such as changes in the epigenome (e.g. DNA methylation state) and transcriptome regulate the specific phenotype expressed at any given state of development based upon that genomic variation. In plants, DNA methylation is a particularly important mechanism for both regulating transcriptomic expression and for management of genomic variations that could be deleterious to the organism due to the presence of active retrotransposons in plant genomes. While DNA methylation is heritable, it is also dynamic through a given plant’s development and life cycle, particularly during the development from seed to mature specimen suggesting variations in DNA methylation could be critical regulators of biologically and commercially important phenotypes such as time to flowering; in addition, plant DNA methylation is more complex than that of animals, with methylation of CHG and CHH trinucleotides evident in addition to the better-known CG methylation. The complexity of plant DNA methylation and its interplay with genomic sequence variation, transcriptomics and other epigenomic factors demand a storage and analysis framework that can cope with the complexity both within a single specimen and with analyses that span many individuals and even many species, such as attempts to extend models from model organisms to commercially relevant species. In addition to complexity, the rapid development and proliferation of sequencing technology has led to an explosion of data volume that conventional storage and analysis solutions will likely be unable to cope with in the long run. We proposed to study these with suitable distributed storage and computation and therefore for the application of cloud computing to biological analyses; integrate with existing data sources and compatible with virtually any interface use case, from fully automated shell scripts to notebooks and do all these at scale in this STTR grant.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

de Gennes Narrowing and Relationship between Structure and Dynamics in Self-Organized Ion-Beam Nanopatterning

Investigating the relationship between structure and dynamical processes is a central goal in condensed matter physics. Perhaps the most noted relationship between the two is the phenomenon of de Gennes narrowing, in which relaxation times in liquids are proportional to the scattering structure factor. Here, a similar relationship is discovered during the self-organized ion-beam nanopatterning of silicon using coherent x-ray scattering. However, in contrast to the exponential relaxation of fluctuations in classic de Gennes narrowing, the dynamic surface exhibits a wide range of behaviors as a function of the length scale, with a compressed exponential relaxation at lengths corresponding to the dominant structural motif—self-organized nanoscale ripples. These behaviors are reproduced in simulations of a nonlinear model describing the surface evolution. Our team suggests that the compressed exponential behavior observed here is due to the morphological persistence of the self-organized surface ripple patterns which form and evolve during ion-beam nanopatterning.

36 MATERIALS SCIENCE↗

DOE OSTI2012

POLOIDAL-FIELD INSTABILITY IN MAGNETIZED RELATIVISTIC STARS

We investigate the instability of purely poloidal magnetic fields in nonrotating neutron stars (NSs) by means of three-dimensional general-relativistic magnetohydrodynamics simulations, extending the work presented by Ciolfi et al. in 2011. Our aim is to draw a clear picture of the dynamics associated with the instability and to study the final configuration reached by the system, thus obtaining indications on possible equilibria in a magnetized NS. Furthermore, since the internal rearrangement of magnetic fields is a highly dynamical process and has been suggested to be behind magnetar giant flares, our simulations can provide a realistic estimate of the electromagnetic and gravitational-wave (GW) emission that should accompany the flare event. Our main findings are the following: (1) the initial development of the instability meets all the expectations of perturbative studies in terms of the location of the seed of the instability, the timescale for its growth, and the generation of a toroidal component; (2) in the subsequent nonlinear reorganization of the system, {approx}90% of magnetic energy is lost in few Alfven timescales mainly through electromagnetic emission, and further decreases on a much longer timescale; (3) all stellar models tend to achieve a significant amount of magnetic helicity and the equipartition of energy between poloidal and toroidal magnetic fields and evolve to a new configuration that does not show a subsequent instability on dynamical or Alfven timescales; (4) the electromagnetic emission matches the duration of the initial burst in luminosity observed in giant flares, giving support to the internal rearrangement scenario; and (5) only a small fraction of the energy released during the process is converted into f-mode oscillations and in the consequent GW emission, thus resulting in very low chances of detecting this signal with present and near-future ground-based detectors.

79 ASTRONOMY AND ASTROPHYSICS↗