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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Sustainable Production of Biomass‐Derived Graphite and Graphene Conductive Inks from Biochar

Abstract Graphite is a commonly used raw material across many industries and the demand for high‐quality graphite has been increasing in recent years, especially as a primary component for lithium‐ion batteries. However, graphite production is currently limited by production shortages, uneven geographical distribution, and significant environmental impacts incurred from conventional processing. Here, an efficient method of synthesizing biomass‐derived graphite from biochar is presented as a sustainable alternative to natural and synthetic graphite. The resulting bio‐graphite equals or exceeds quantitative quality metrics of spheroidized natural graphite, achieving a RamanI D /I G ratio of 0.051 and crystallite size parallel to the graphene layers (L a ) of 2.08 µm. This bio‐graphite is directly applied as a raw input to liquid‐phase exfoliation of graphene for the scalable production of conductive inks. The spin‐coated films from the bio‐graphene ink exhibit the highest conductivity among all biomass‐derived graphene or carbon materials, reaching 3.58 ± 0.16 × 10 4 S m −1 . Life cycle assessment demonstrates that this bio‐graphite requires less fossil fuel and produces reduced greenhouse gas emissions compared to incumbent methods for natural, synthesized, and other bio‐derived graphitic materials. This work thus offers a sustainable, locally adaptable solution for producing state‐of‐the‐art graphite that is suitable for bio‐graphene and other high‐value products.

Chemistry↗
DOE OSTI2018

A scalable geometric multigrid solver for nonsymmetric elliptic systems with application to variable-density flows

A geometric multigrid algorithm is introduced for solving nonsymmetric linear systems resulting from the discretization of the variable density Navier–Stokes equations on nonuniform structured rectilinear grids and high-Reynolds number flows. The restriction operation is defined such that the resulting system on the coarser grids is symmetric, thereby allowing for the use of efficient smoother algorithms. To achieve an optimal rate of convergence, the sequence of interpolation and restriction operations are determined through a dynamic procedure. A parallel partitioning strategy is introduced to minimize communication while maintaining the load balance between all processors. To test the proposed algorithm, we consider two cases: 1) homogeneous isotropic turbulence discretized on uniform grids and 2) turbulent duct flow discretized on stretched grids. Testing the algorithm on systems with up to a billion unknowns shows that the cost varies linearly with the number of unknowns. This O (N) behavior confirms the robustness of the proposed multigrid method regarding ill-conditioning of large systems characteristic of multiscale high-Reynolds number turbulent flows. The robustness of our method to density variations is established by considering cases where density varies sharply in space by a factor of up to 104, showing its applicability to two-phase flow problems. Strong and weak scalability studies are carried out, employing up to 30,000 processors, to examine the parallel performance of our implementation. Excellent scalability of our solver is shown for a granularity as low as 104 to 105 unknowns per processor. At its tested peak throughput, it solves approximately 4 billion unknowns per second employing over 16,000 processors with a parallel efficiency higher than 50%.

Computer Science↗
DOE OSTI2015

Mechanisms of material removal and mass transport in focused ion beam nanopore formation

Despite the widespread use of focused ion beam (FIB) processing as a material removal method for applications ranging from electron microscope sample preparation to nanopore processing for DNA sequencing, the basic material removal mechanisms of FIB processing are not well understood. We present the first complete atomistic simulation of high-flux FIB using large-scale parallel molecular dynamics (MD) simulations of nanopore fabrication in freestanding thin films. We focus on the root mechanisms of material removal and rearrangement and describe the role of explosive boiling in forming nanopores. FIB nanopore fabrication is typically understood to occur via sputter erosion. This can be shown to be the case in low flux systems, where individual ion impacts are sufficiently separated in time that they may be considered as independent events. But our detailed MD simulations show that in high flux FIB processing, above a threshold level at which thermal effects become significant, the primary mechanism of material removal changes to a significantly accelerated, thermally dominated process. Under these conditions, the target is heated by the ion beam faster than heat is conducted away by the material, leading quickly to melting, and then continued heating to nearly the material critical temperature. This leads to explosive boiling of the target material with spontaneous bubble formation and coalescence. Mass is rapidly rearranged at the atomistic scale, and material removal occurs orders of magnitude faster than would occur by simple sputtering. While the phenomenology is demonstrated computationally in silicon, it can be expected to occur at lower beam fluxes in other cases where thermal conduction is suppressed due to material properties, geometry, or ambient thermal conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Scalable Track Detection in SAR CCD Images

Existing methods to detect vehicle tracks in coherent change detection images, a product of combining two synthetic aperture radar images ta ken at different times of the same scene, rely on simple, fast models to label track pixels. These models, however, are often too simple to capture natural track features such as continuity and parallelism. We present a simple convolutional network architecture consisting of a series of 3-by-3 convolutions to detect tracks. The network is trained end-to-end to learn natural track features entirely from data. The network is computationally efficient and improves the F-score on a standard dataset to 0.988, up fr om 0.907 obtained by the current state-of-the-art method.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Electromagnetic full-$f$ gyrokinetics in the tokamak edge with discontinuous Galerkin methods

Here, we present an energy-conserving discontinuous Galerkin scheme for the full-f electromagnetic gyrokinetic system in the long-wavelength limit. We use the symplectic formulation and solve directly for ∂A II /∂t, the inductive component of the parallel electric field, using a generalized Ohm’s law derived directly from the gyrokinetic equation. Linear benchmarks are performed to verify the implementation and show that the scheme avoids the Amp`ere cancellation problem. We perform a nonlinear electromagnetic simulation in a helical open-field-line system as a rough model of the tokamak scrape-off layer using parameters from the National Spherical Torus Experiment (NSTX). This is the first published nonlinear electromagnetic gyrokinetic simulation on open field lines. Comparisons are made to a corresponding electrostatic simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Dakota, a multilevel parallel object-oriented framework for design optimization, parameter estimation, uncertainty quantification, and sensitivity analysis version 6.0 theory manual

The Dakota (Design Analysis Kit for Optimization and Terascale Applications) toolkit provides a exible and extensible interface between simulation codes and iterative analysis methods. Dakota contains algorithms for optimization with gradient and nongradient-based methods; uncertainty quanti cation with sampling, reliability, and stochastic expansion methods; parameter estimation with nonlinear least squares methods; and sensitivity/variance analysis with design of experiments and parameter study methods. These capabilities may be used on their own or as components within advanced strategies such as surrogate-based optimization, mixed integer nonlinear programming, or optimization under uncertainty. By employing object-oriented design to implement abstractions of the key components required for iterative systems analyses, the Dakota toolkit provides a exible and extensible problem-solving environment for design and performance analysis of computational models on high performance computers. This report serves as a theoretical manual for selected algorithms implemented within the Dakota software. It is not intended as a comprehensive theoretical treatment, since a number of existing texts cover general optimization theory, statistical analysis, and other introductory topics. Rather, this manual is intended to summarize a set of Dakota-related research publications in the areas of surrogate-based optimization, uncertainty quanti cation, and optimization under uncertainty that provide the foundation for many of Dakota's iterative analysis capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

TU-H-CAMPUS-IeP3-02: Neurovascular 4D Parametric Imaging Using Co-Registration of Biplane DSA Sequences with 3D Vascular Geometry Obtained From Cone Beam CT

Purpose: To create 4D parametric images using biplane Digital Subtraction Angiography (DSA) sequences co-registered with the 3D vascular geometry obtained from Cone Beam-CT (CBCT). Methods: We investigated a method to derive multiple 4D Parametric Imaging (PI) maps using only one CBCT acquisition. During this procedure a 3D-DSA geometry is stored and used subsequently for all 4D images. Each time a biplane DSA is acquired, we calculate 2D parametric maps of Bolus Arrival Time (BAT), Mean Transit Time (MTT) and Time to Peak (TTP). Arterial segments which are nearly parallel with one of the biplane imaging planes in the 2D parametric maps are co-registered with the 3D geometry. The values in the remaining vascular network are found using spline interpolation since the points chosen for co-registration on the vasculature are discrete and remaining regions need to be interpolated. To evaluate the method we used a patient CT volume data set for 3D printing a neurovascular phantom containing a complete Circle of Willis. We connected the phantom to a flow loop with a peristaltic pump, simulating physiological flow conditions. Contrast media was injected with an automatic injector at 10 ml/sec. Images were acquired with a Toshiba Infinix C-arm and 4D parametric image maps of the vasculature were calculated. Results: 4D BAT, MTT, and TTP parametric image maps of the Circle of Willis were derived. We generated color-coded 3D geometries which avoided artifacts due to vessel overlap or foreshortening in the projection direction. Conclusion: The software was tested successfully and multiple 4D parametric images were obtained from biplane DSA sequences without the need to acquire additional 3D-DSA runs. This can benefit the patient by reducing the contrast media and the radiation dose normally associated with these procedures. Partial support from NIH Grant R01-EB002873 and Toshiba Medical Systems Corp.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Determination of battery stability with advanced diagnostics

The increasing demand of lithium ion batteries for vehicle electrification is changing the typical use conditions that batteries may see. Over time, batteries may develop defects that are difficult to detect with traditional measurements. It is also possible that batteries may be left in an unknown state after failure of the monitoring system, loss of communication, or a potentially damaging event (such as an auto accident). It is therefore useful to explore other monitoring and interrogation methods that can better determine the stability of a battery in an unknown state. This work explores the use of electrochemical impedance spectroscopy as a method to determine the stability of batteries by observing changes in the complex impedance measurement as the cell is exposed to abusive conditions. Very dramatic changes to the internal resistance were observed when single cells were exposed to abusive conditions, suggesting that even single frequency impedance measurements could be effective with single cells. However tests on three cell series and parallel strings yielded smaller changes, primarily to the charge transfer resistance, showing that complex impedance measurements are more appropriate as the system increases in complexity. A rapid impedance tool developed at Idaho National Laboratory was tested and compared to traditional potentiostat tools as well. This was shown to yield similar data to the traditional tools, providing a potential method for continuous monitoring of a battery system. It was observed, however, that shifts in the data are difficult to detect in very transient systems.

25 ENERGY STORAGE↗
DOE OSTI2016

Computing Maximum Cardinality Matchings in Parallel on Bipartite Graphs via Tree-Grafting

It is difficult to obtain high performance when computing matchings on parallel processors because matching algorithms explicitly or implicitly search for paths in the graph, and when these paths become long, there is little concurrency. In spite of this limitation, we present a new algorithm and its shared-memory parallelization that achieves good performance and scalability in computing maximum cardinality matchings in bipartite graphs. This algorithm searches for augmenting paths via specialized breadth-first searches (BFS) from multiple source vertices, hence creating more parallelism than single source algorithms. Algorithms that employ multiple-source searches cannot discard a search tree once no augmenting path is discovered from the tree, unlike algorithms that rely on single-source searches. We describe a novel tree-grafting method that eliminates most of the redundant edge traversals resulting from this property of multiple-source searches. We also employ the recent direction-optimizing BFS algorithm as a subroutine to discover augmenting paths faster. Our algorithm compares favorably with the current best algorithms in terms of the number of edges traversed, the average augmenting path length, and the number of iterations. Here, we provide a proof of correctness for our algorithm. Our NUMA-aware implementation is scalable to 80 threads of an Intel multiprocessor and to 240 threads on an Intel Knights Corner coprocessor. On average, our parallel algorithm runs an order of magnitude faster than the fastest algorithms available. The performance improvement is more significant on graphs with small matching number.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Parallel performance optimizations on unstructured mesh-based simulations

This paper addresses two key parallelization challenges the unstructured mesh-based ocean modeling code, MPAS-Ocean, which uses a mesh based on Voronoi tessellations: (1) load imbalance across processes, and (2) unstructured data access patterns, that inhibit intra- and inter-node performance. Our work analyzes the load imbalance due to naive partitioning of the mesh, and develops methods to generate mesh partitioning with better load balance and reduced communication. Furthermore, we present methods that minimize both inter- and intranode data movement and maximize data reuse. Our techniques include predictive ordering of data elements for higher cache efficiency, as well as communication reduction approaches. We present detailed performance data when running on thousands of cores using the Cray XC30 supercomputer and show that our optimization strategies can exceed the original performance by over 2×. Additionally, many of these solutions can be broadly applied to a wide variety of unstructured grid-based computations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Limitation of parallel flow in double diffusive convection: Two- and three-dimensional transitions in a horizontal porous domain

Two-dimensional (2D) and three-dimensional (3D) numerical simulations of double diffusion natural convection in an elongated enclosure filled with a binary fluid saturating a porous medium are carried out in the present work. The Boussinesq approximation is made in the formulation of the problem, and Neumann boundary conditions for temperature and concentration are adopted, respectively, on vertical and horizontal walls of the cavity. The used numerical method is based on the control volume approach, with the third order quadratic upstream interpolation scheme in approximating the advection terms. A semi implicit method algorithm is used to handle the velocity-pressure coupling. To avoid the excessively high computer time inherent to the solution of 3D natural convection problems, full approximation storage with full multigrid method is used to solve the problem. A wide range of the controlling parameters (Rayleigh-Darcy number Ra, lateral aspect ratio Ay, Lewis number Le, and the buoyancy ration N) is investigated. We clearly show that increasing the depth of the cavity (i.e., the lateral aspect ratio) has an important effect on the flow patterns. The 2D perfect parallel flows obtained for small lateral aspect ratio are drastically destabilized by increasing the cavity lateral dimension. This yields a 3D fluid motion with a much more complex flow pattern and the usually considered 2D parallel flow model cannot be applied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Assessing the reliability of fast Fourier transform-based crystal plasticity simulations of a polycrystalline material near a crack tip

Crystal plasticity simulations enable a physically-based description of the micromechanical fields associated with microstructural attributes in polycrystalline materials. Fast Fourier transforms implementation of crystal plasticity (CP-FFT) in periodic unit cells offers increased computational efficiency compared to traditional finite element methods (CP-FEM). Albeit, questions may arise concerning the accuracy of the CP-FFT approach given its underlying spectral framework, specifically in regards to: potential artifacts due to violating the traction-free conditions at internal free surface within the unit cell, Gibbs phenomenon near regions with sharp changes in local mechanical properties, and representation of free surfaces under the constraints imposed by the requirement of periodicity of the unit cell. This paper presents a custom massively parallelized implementation of CP-FFT. A direct comparison of simulation results for polycrystalline deformation near a crack in a Ti55531 alloy is presented between CP-FEM and CP-FFT. The micromechanical fields and slip system level values are quantified and are similar between the two methods. Up to 10% difference in the stress fields is reported at the crack tip and this value dissipates moving away from the crack tip after 5 voxels (7 µm). In conclusion, the results point towards the reliable use of CP-FFT simulations to model polycrystalline deformation with caveats based on the treatment of the discussed artifacts.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The development of laser-plasma interaction program LAP3D on thousands of processors

Modeling laser-plasma interaction (LPI) processes in real-size experiments scale is recognized as a challenging task. For explorering the influence of various instabilities in LPI processes, a three-dimensional laser and plasma code (LAP3D) has been developed, which includes filamentation, stimulated Brillouin backscattering (SBS), stimulated Raman backscattering (SRS), non-local heat transport and plasmas flow computation modules. In this program, a second-order upwind scheme is applied to solve the plasma equations which are represented by an Euler fluid model. Operator splitting method is used for solving the equations of the light wave propagation, where the Fast Fourier translation (FFT) is applied to compute the diffraction operator and the coordinate translations is used to solve the acoustic wave equation. The coupled terms of the different physics processes are computed by the second-order interpolations algorithm. In order to simulate the LPI processes in massively parallel computers well, several parallel techniques are used, such as the coupled parallel algorithm of FFT and fluid numerical computation, the load balance algorithm, and the data transfer algorithm. Now the phenomena of filamentation, SBS and SRS have been studied in low-density plasma successfully with LAP3D. Scalability of the program is demonstrated with a parallel efficiency above 50% on about ten thousand of processors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Towards the clinical implementation of iterative low-dose cone-beam CT reconstruction in image-guided radiation therapy: Cone/ring artifact correction and multiple GPU implementation

Purpose: Compressed sensing (CS)-based iterative reconstruction (IR) techniques are able to reconstruct cone-beam CT (CBCT) images from undersampled noisy data, allowing for imaging dose reduction. However, there are a few practical concerns preventing the clinical implementation of these techniques. On the image quality side, data truncation along the superior–inferior direction under the cone-beam geometry produces severe cone artifacts in the reconstructed images. Ring artifacts are also seen in the half-fan scan mode. On the reconstruction efficiency side, the long computation time hinders clinical use in image-guided radiation therapy (IGRT). Methods: Image quality improvement methods are proposed to mitigate the cone and ring image artifacts in IR. The basic idea is to use weighting factors in the IR data fidelity term to improve projection data consistency with the reconstructed volume. In order to improve the computational efficiency, a multiple graphics processing units (GPUs)-based CS-IR system was developed. The parallelization scheme, detailed analyses of computation time at each step, their relationship with image resolution, and the acceleration factors were studied. The whole system was evaluated in various phantom and patient cases. Results: Ring artifacts can be mitigated by properly designing a weighting factor as a function of the spatial location on the detector. As for the cone artifact, without applying a correction method, it contaminated 13 out of 80 slices in a head-neck case (full-fan). Contamination was even more severe in a pelvis case under half-fan mode, where 36 out of 80 slices were affected, leading to poorer soft tissue delineation and reduced superior–inferior coverage. The proposed method effectively corrects those contaminated slices with mean intensity differences compared to FDK results decreasing from ∼497 and ∼293 HU to ∼39 and ∼27 HU for the full-fan and half-fan cases, respectively. In terms of efficiency boost, an overall 3.1 × speedup factor has been achieved with four GPU cards compared to a single GPU-based reconstruction. The total computation time is ∼30 s for typical clinical cases. Conclusions: The authors have developed a low-dose CBCT IR system for IGRT. By incorporating data consistency-based weighting factors in the IR model, cone/ring artifacts can be mitigated. A boost in computational efficiency is achieved by multi-GPU implementation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

ColDICE: A parallel Vlasov–Poisson solver using moving adaptive simplicial tessellation

Resolving numerically Vlasov–Poisson equations for initially cold systems can be reduced to following the evolution of a three-dimensional sheet evolving in six-dimensional phase-space. We describe a public parallel numerical algorithm consisting in representing the phase-space sheet with a conforming, self-adaptive simplicial tessellation of which the vertices follow the Lagrangian equations of motion. The algorithm is implemented both in six- and four-dimensional phase-space. Refinement of the tessellation mesh is performed using the bisection method and a local representation of the phase-space sheet at second order relying on additional tracers created when needed at runtime. In order to preserve in the best way the Hamiltonian nature of the system, refinement is anisotropic and constrained by measurements of local Poincaré invariants. Resolution of Poisson equation is performed using the fast Fourier method on a regular rectangular grid, similarly to particle in cells codes. To compute the density projected onto this grid, the intersection of the tessellation and the grid is calculated using the method of Franklin and Kankanhalli [65–67] generalised to linear order. As preliminary tests of the code, we study in four dimensional phase-space the evolution of an initially small patch in a chaotic potential and the cosmological collapse of a fluctuation composed of two sinusoidal waves. We also perform a “warm” dark matter simulation in six-dimensional phase-space that we use to check the parallel scaling of the code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Parallel stitching of 2D materials

Diverse parallel stitched 2D heterostructures, including metal–semiconductor, semiconductor–semiconductor, and insulator–semiconductor, are synthesized directly through selective “sowing” of aromatic molecules as the seeds in the chemical vapor deposition (CVD) method. Lastly, the methodology enables the large-scale fabrication of lateral heterostructures, which offers tremendous potential for its application in integrated circuits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Local and Global Function Model of the Liver

Purpose: To develop a local and global function model in the liver based on regional and organ function measurements to support individualized adaptive radiation therapy (RT). Methods and Materials: A local and global model for liver function was developed to include both functional volume and the effect of functional variation of subunits. Adopting the assumption of parallel architecture in the liver, the global function was composed of a sum of local function probabilities of subunits, varying between 0 and 1. The model was fit to 59 datasets of liver regional and organ function measures from 23 patients obtained before, during, and 1 month after RT. The local function probabilities of subunits were modeled by a sigmoid function in relating to MRI-derived portal venous perfusion values. The global function was fitted to a logarithm of an indocyanine green retention rate at 15 minutes (an overall liver function measure). Cross-validation was performed by leave-m-out tests. The model was further evaluated by fitting to the data divided according to whether the patients had hepatocellular carcinoma (HCC) or not. Results: The liver function model showed that (1) a perfusion value of 68.6 mL/(100 g · min) yielded a local function probability of 0.5; (2) the probability reached 0.9 at a perfusion value of 98 mL/(100 g · min); and (3) at a probability of 0.03 [corresponding perfusion of 38 mL/(100 g · min)] or lower, the contribution to global function was lost. Cross-validations showed that the model parameters were stable. The model fitted to the data from the patients with HCC indicated that the same amount of portal venous perfusion was translated into less local function probability than in the patients with non-HCC tumors. Conclusions: The developed liver function model could provide a means to better assess individual and regional dose-responses of hepatic functions, and provide guidance for individualized treatment planning of RT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

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