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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Glass-like energy and property landscape of Pt nanoclusters

Pt nanoclusters play an important role in catalysis-related applications. Essential to their activities are their geometries and energy landscapes. In this work, we studied the energy landscapes of Pt clusters using a parallel differential evolution optimization algorithm and an accelerated ab initio atomic relaxation method, which allowed us to explore unprecedentedly large numbers of geometry local minima at ab initio level. We found many lower-energy isomers with low symmetry in their geometry. The energy landscapes were demonstrated to be glass-like with a large number of local minimum structures close to the global minimum. The electronic and magnetic properties of most glass-like local minima were dramatically different from the global minimum, and they should be observed in the experimental measurements. The connections between these local minima were further analyzed using data mining techniques.

Chen, Zhanghui↗
DOE OSTI2024

Parallel hybrid quantum-classical machine learning for kernelized time-series classification

Supervised time-series classification garners widespread interest because of its applicability throughout a broad application domain including finance, astronomy, biosensors, and many others. Here, in this work, we tackle this problem with hybrid quantum-classical machine learning, deducing pairwise temporal relationships between time-series instances using a timeseries Hamiltonian kernel (TSHK). A TSHK is constructed with a sum of inner products generated by quantum states evolved using a parameterized time evolution operator. This sum is then optimally weighted using techniques derived from multiple kernel learning. Because we treat the kernel weighting step as a differentiable convex optimization problem, our method can be regarded as an end-to-end learnable hybrid quantum-classical-convex neural network, or QCC-net, whose output is a data set-generalized kernel function suitable for use in any kernelized machine learning technique such as the support vector machine (SVM). Using our TSHK as input to a SVM, we classify univariate and multivariate time-series using quantum circuit simulators and demonstrate the efficient parallel deployment of the algorithm to 127-qubit superconducting quantum processors using quantum multi-programming.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A fast, efficient direct slicing method for slender member structures

We describe a method for quickly and efficiently slicing structures consisting of a large number of slender members called struts connected at node positions called joints. Previous research on periodic lattice structures shows these structures are highly mechanically efficient with exceptionally high stiffness- and strength-to-weight ratios. Additive manufacturing technologies allow the construction slender member structures with complicated macroscale shapes. These structures could consist of thousands or millions of geometric primitives describing the struts. Structures with large numbers of geometric objects cause the conventional methods for manipulating, storing, and slicing the geometry of these parts via STL files to be highly inefficient. This work describes an alternate design process for slender member structures using efficient methods for manipulating, storing, and slicing the geometry of the part. These new methods, in particular a fast, efficient direct slicing method, enable printing slender member structures with over one hundred thousand struts. The slicing algorithm is nearly perfectly parallel so it could extend to handle structures with over one million struts, helping to facilitate the adoption of slender member structures for engineering-scale applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Towards improved speed and accuracy of laser powder bed fusion simulations via multiscale spatial representations

Due to the growing popularity of laser powder bed fusion (LPBF) as a metal additive manufacturing technique, there is a strong need to be able to accurately predict build outcomes. Full fidelity simulations of this process are not feasible due to the vast range of length and time scales inherent to it. While part-scale codes for simulating residual stress and distortion have shown reasonable predictive capability, they often neglect many aspects of the process occurring over smaller length/time scales, and thus are unable to capture effects of process parameter adjustments or the behavior of fine features. One way of capturing aspects at more refined length scales is through the use of adaptive mesh refinement (AMR). AMR allows for the process to be simulated at scales approaching the physical spatial dimensions without drastically increasing the total degrees of freedom in the simulation. This manuscript describes the implementation of an AMR algorithm within a multiphysics, parallelized finite element code, and its application to the LPBF problem. In this work, part-scale examples are provided where the use of AMR has allowed for higher fidelity thermal and thermomechanical simulations, as compared to experimental measurements. Results from these higher resolution simulations show that while AMR is a necessary component for increased accuracy in a computationally efficient manner, other improvements are also necessary, including handling of the multiple time scales inherent to the problem and the need for improved AM-specific material models.

42 ENGINEERING↗
DOE OSTI2014

A rigorous sequential update strategy for parallel kinetic Monte Carlo simulation

The kinetic Monte Carlo (kMC) method is used in many scientific fields in applications involving rare-event transitions. Due to its discrete stochastic nature, efforts to parallelize kMC approaches often produce unbalanced time evolutions requiring complex implementations to ensure correct statistics. In the context of parallel kMC, the sequential update technique has shown promise by generating high quality distributions with high relative efficiencies for short-range systems. In this work, we provide an extension of the sequential update method in a parallel context that rigorously obeys detailed balance, which guarantees exact equilibrium statistics for all parallelization settings. Furthermore, our approach also preserves nonequilibrium dynamics with minimal error for many parallelization settings, and can be used to achieve highly precise sampling.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A new limiting procedure for discontinuous Galerkin methods applied to compressible multiphase flows with shocks and interfaces

Although the Discontinuous Galerkin (dg) method has seen widespread use for compressible flow problems in a single fluid with constant material properties, it has yet to be implemented in a consistent fashion for compressible multiphase flows with shocks and interfaces. Specifically, it is challenging to design a scheme that meets the following requirements: conservation, high-order accuracy in smooth regions and non-oscillatory behavior at discontinuities (in particular, material interfaces). Following the interface-capturing approach of Abgrall [1], we model flows of multiple fluid components or phases using a single equation of state with variable material properties; discontinuities in these properties correspond to interfaces. Here, to represent compressible phenomena in solids, liquids, and gases, we present our analysis for equations of state belonging to the Mie–Grüneisen family. Within the dg framework, we propose a conservative, high-order accurate, and non-oscillatory limiting procedure, verified with simple multifluid and multiphase problems. We show analytically that two key elements are required to prevent spurious pressure oscillations at interfaces and maintain conservation: (i) the transport equation(s) describing the material properties must be solved in a non-conservative weak form, and (ii) the suitable variables must be limited (density, momentum, pressure, and appropriate properties entering the equation of state), coupled with a consistent reconstruction of the energy. Further, we introduce a physics-based discontinuity sensor to apply limiting in a solution-adaptive fashion. We verify this approach with one- and two-dimensional problems with shocks and interfaces, including high pressure and density ratios, for fluids obeying different equations of state to illustrate the robustness and versatility of the method. Lastly, the algorithm is implemented on parallel graphics processing units (gpu) to achieve high speedup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An "artificial retina" processor for track reconstruction at the full LHC crossing rate

Here, we present the latest results of an R&D; study for a specialized processor capable of reconstructing, in a silicon pixel detector, high-quality tracks from high-energy collision events at 40 MHz. The processor applies a highly parallel pattern-recognition algorithm inspired to quick detection of edges in mammals visual cortex. After a detailed study of a real-detector application, demonstrating that online reconstruction of offline-quality tracks is feasible at 40 MHz with sub-microsecond latency, we are implementing a prototype using common high-bandwidth FPGA devices.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Graphs, matrices, and the GraphBLAS: Seven good reasons

The analysis of graphs has become increasingly important to a wide range of applications. Graph analysis presents a number of unique challenges in the areas of (1) software complexity, (2) data complexity, (3) security, (4) mathematical complexity, (5) theoretical analysis, (6) serial performance, and (7) parallel performance. Implementing graph algorithms using matrix-based approaches provides a number of promising solutions to these challenges. The GraphBLAS standard (istcbigdata.org/GraphBlas) is being developed to bring the potential of matrix based graph algorithms to the broadest possible audience. The GraphBLAS mathematically defines a core set of matrix-based graph operations that can be used to implement a wide class of graph algorithms in a wide range of programming environments. This paper provides an introduction to the GraphBLAS and describes how the GraphBLAS can be used to address many of the challenges associated with analysis of graphs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Large Scale GW Calculations

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory

The dielectric properties of the hydrogen disordered hexagonal phase (Ih) of water ice have been computed using density functional theory (DFT) based Monte Carlo simulations in the isobaric–isothermal ensemble. Temperature dependent data yield a fit for the Curie–Weiss law of the system and hence a prediction of the temperature of the phase transition from the Ih phase to the hydrogen ordered ice XI phase. Direct simulations around the phase transition temperature confirm and refine the predicted phase transition temperatures and provide data for further properties, such as the linear thermal expansion coefficient. Results have been obtained with both hybrid and semilocal density functionals, which yields insight in the performance of the electronic structure method. In particular, the hybrid functional yields significantly more realistic dielectric constants than the semilocal variant, namely ε ≈ 116 as opposed to ε ≈ 151 at 273 K (ε experiment = 95). This can be attributed to the tendency of semilocal functionals to be biased to configurations with a large dipole moment, and their overestimation of the dipole moments of these configurations. This is also reflected in the estimates of the Ih/XI transition temperature, which is 70–80 and 90–100 K for the hybrid and semilocal functional respectively. Finally, DFT based sampling of the millions of configurations necessary for this work has been enabled by a Tree Monte Carlo algorithm, designed for massively parallel computers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Spacecraft charging analysis with the implicit particle-in-cell code iPic3D

We present the first results on the analysis of spacecraft charging with the implicit particle-in-cell code iPic3D, designed for running on massively parallel supercomputers. The numerical algorithm is presented, highlighting the implementation of the electrostatic solver and the immersed boundary algorithm; the latter which creates the possibility to handle complex spacecraft geometries. As a first step in the verification process, a comparison is made between the floating potential obtained with iPic3D and with Orbital Motion Limited theory for a spherical particle in a uniform stationary plasma. Second, the numerical model is verified for a CubeSat benchmark by comparing simulation results with those of PTetra for space environment conditions with increasing levels of complexity. In particular, we consider spacecraft charging from plasma particle collection, photoelectron and secondary electron emission. The influence of a background magnetic field on the floating potential profile near the spacecraft is also considered. Although the numerical approaches in iPic3D and PTetra are rather different, good agreement is found between the two models, raising the level of confidence in both codes to predict and evaluate the complex plasma environment around spacecraft.

42 ENGINEERING↗
DOE OSTI2014

Melting of “non-magic” argon clusters and extrapolation to the bulk limit

The melting of argon clusters Ar{sub N} is investigated by applying a parallel-tempering Monte Carlo algorithm for all cluster sizes in the range from 55 to 309 atoms. Extrapolation to the bulk gives a melting temperature of 85.9 K in good agreement with the previous value of 88.9 K using only Mackay icosahedral clusters for the extrapolation [E. Pahl, F. Calvo, L. Koči, and P. Schwerdtfeger, “Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations,” Angew. Chem., Int. Ed. 47, 8207 (2008)]. Our results for argon demonstrate that for the extrapolation to the bulk one does not have to restrict to magic number cluster sizes in order to obtain good estimates for the bulk melting temperature. However, the extrapolation to the bulk remains a problem, especially for the systematic selection of suitable cluster sizes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

Coherent beam combining of pulsed fibre amplifiers with active phase control

Coherent beam combining of pulsed fibre lasers is a promising method for power scaling while simultaneously maintaining good beam quality. We propose and demonstrate a scalable architecture for coherent beam combining of all-fibre pulsed amplifiers with active phase control using the stochastic parallel gradient descent (SPGD) algorithm. A low-pass filter is introduced to eliminate the fluctuation of the metric function caused by pulsed lasers and to extract the exact phase noise signal. Active control is thereby based on the SPGD algorithm, resulting in stable coherent beam combining at the receiving plane even in a turbulent environment. Experimental results show that the fringe visibility of the long exposure pattern increases from 0 to 0.4, and the power encircled in the main-lobe increases by 1.6 times when the system evolves from the open-loop phase-locking scheme to the closed-loop scheme. This architecture can be easily scaled up to a higher power by increasing the number of amplifying channels and the power of a single amplifier.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Optimized pulsed write schemes improve linearity and write speed for low-power organic neuromorphic devices

Neuromorphic devices are becoming increasingly appealing as efficient emulators of neural networks used to model real world problems. However, no hardware to date has demonstrated the necessary high accuracy and energy efficiency gain over CMOS in both training via backpropagation and in read via vector matrix multiplication. Such shortcomings are due to device non-idealities, particularly asymmetric conductance tuning in response to uniform voltage pulse inputs. Here, by formulating a general circuit model for capacitive ion-exchange neuromorphic devices, we show that asymmetric nonlinearity in organic electrochemical neuromorphic devices (ENODes) can be suppressed by an appropriately chosen write scheme. Simulations based upon our model suggest that a nonlinear write-selector could reduce the switching voltage and energy, enabling analog tuning via a continuous set of resistance states (100 states) with extremely low switching energy (~170 fJ • µm –2 ). Furthermore, this work clarifies the pathway to neural algorithm accelerators capable of parallelism during both read and write operations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

An Artificial Retina Processor for Track Reconstruction at the LHC Crossing Rate

The goal of the INFN-RETINA R&D project is to develop and implement a computational methodology that allows to reconstruct events with a large number (> 100) of charged-particle tracks in pixel and silicon strip detectors at 40 MHz, thus matching the requirements for processing LHC events at the full bunch-crossing frequency. Our approach relies on a parallel pattern-recognition algorithm, dubbed artificial retina, inspired by the early stages of image processing by the brain. In order to demonstrate that a track-processing system based on this algorithm is feasible, we built a sizable prototype of a tracking processor tuned to 3 000 patterns, based on already existing readout boards equipped with Altera Stratix III FPGAs. The detailed geometry and charged-particle activity of a large tracking detector currently in operation are used to assess its performances. We report on the test results with such a prototype.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

The artificial retina processor for track reconstruction at the LHC crossing rate

We present results of an R&D study for a specialized processor capable of precisely reconstructing, in pixel detectors, hundreds of charged-particle tracks from high-energy collisions at 40 MHz rate. We apply a highly parallel pattern-recognition algorithm, inspired by studies of the processing of visual images by the brain as it happens in nature, and describe in detail an efficient hardware implementation in high-speed, high-bandwidth FPGA devices. This is the first detailed demonstration of reconstruction of offline-quality tracks at 40 MHz and makes the device suitable for processing Large Hadron Collider events at the full crossing frequency.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗