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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Performance analysis of distributed symmetric sparse matrix vector multiplication algorithm for multi-core architectures

In this article, sparse matrix vector multiply (SpMVM) is an important kernel that frequently arises in high performance computing applications. Due to its low arithmetic intensity, several approaches have been proposed in literature to improve its scalability and efficiency in large scale computations. In this paper, our target systems are high end multi-core architectures and we use messaging passing interface + open multiprocessing hybrid programming model for parallelism. We analyze the performance of recently proposed implementation of the distributed symmetric SpMVM, originally developed for large sparse symmetric matrices arising in ab initio nuclear structure calculations. We also study important features of this implementation and compare with previously reported implementations that do not exploit underlying symmetry. Our SpMVM implementations leverage the hybrid paradigm to efficiently overlap expensive communications with computations. Our main comparison criterion is the "CPU core hours" metric, which is the main measure of resource usage on supercomputers. We analyze the effects of topology-aware mapping heuristic using simplified network load model. Furthermore, we have tested the different SpMVM implementations on two large clusters with 3D Torus and Dragonfly topology. Our results show that the distributed SpMVM implementation that exploits matrix symmetry and hides communication yields the best value for the "CPU core hours" metric and significantly reduces data movement overheads.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantum Workforce Development at Lawrence Livermore National Laboratory

The students applying to LLNL that are interested in quantum computing are being brought up with a universal quantum algorithm experience. The candidates we see have played with Qiskit or the IBM experience, they understand spin dynamics, and a few of them have attended hackathons by Rigetti or another company. These students have all been exposed to universal quantum computing, but not quantum engineering, quantum hardware, or even descriptions of noise. This is in a large part due to the simplified interface in current commercial quantum systems. To broaden the applicant pool, we have begun collaborating with several institutions to train quantum scientists and engineers. We are using the LLNL whitebox approach to testbed access in order to give students a look under the hood of quantum computing operations because that is what we desire in research scientists.

42 ENGINEERING↗
DOE OSTI2026

Materials Studies of Niobium Thin Films for Quantum Circuit Applications: Progress and Challenges

Niobium (Nb) films have emerged as a crucial material in the development of superconducting qubits, which are key components in quantum computing technology. Here, this review provides a comprehensive examination of Nb films from a materials perspective, focusing on their intrinsic properties, fabrication methods/techniques, and their influence on qubit performance, particularly through surface and interface driven loss mechanisms. We discuss the key material properties that are essential for qubit operation. Various deposition techniques for Nb thin films, such as sputtering, evaporation, molecular beam epitaxy, and atomic layer deposition, are explored, alongside their impact on film quality, uniformity, and qubit performance. Additionally, the influence of surface roughness, thin-film thickness, and substrate materials on quantum coherence is analyzed. Challenges such as defects and material degradation in Nb films are reviewed, along with strategies to mitigate these issues. Finally, we present the latest advancements and future directions in Nb film research, including potential improvements to enhance qubit coherence and scalability for large-scale quantum computing systems. Ultimately, a deeper understanding of surface and interface phenomena is essential for pushing the limits of qubit performance and realizing next-generation quantum technologies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Two mechanisms of nanoparticle generation in picosecond laser ablation in liquids: the origin of the bimodal size distribution

The synthesis of chemically clean and environmentally friendly nanoparticles through pulsed laser ablation in liquids has shown a number of advantages over conventional chemical synthesis methods and has evolved into a thriving research field attracting laboratory and industrial applications. The fundamental understanding of processes leading to the nanoparticle generation, however, still remains elusive. In particular, the origin of bimodal nanoparticle size distributions in femto- and picosecond laser ablation in liquids, where small nanoparticles (several nanometers) with narrow size distribution are commonly observed to coexist with larger (tens to hundreds of nanometers) ones, has not been explained so far. In this paper, joint computational and experimental efforts are applied to understand the mechanisms of nanoparticle formation in picosecond laser ablation in liquids and to explain the bimodal nanoparticle size distributions. The results of a large-scale atomistic simulation reveal the critical role of the dynamic interaction between the ablation plume and the liquid environment, leading to the generation of large nanoparticles through a sequence of hydrodynamic instabilities at the plume-liquid interface and a concurrent nucleation and growth of small nanoparticles in an expanding metal-liquid mixing region. The computational predictions are supported by a series of stroboscopic videography experiments showing the emergence of small satellite bubbles surrounding the main cavitation bubble generated in single pulse experiments. Lastly, carefully timed double pulse irradiation triggers expansion of secondary cavitation bubbles indicating, in accord with the simulation results, the presence of localized sites of laser energy deposition (possibly large nanoparticles) injected into the liquid at the early stage of the bubble formation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A new deadlock resolution protocol and message matching algorithm for the extreme-scale simulator

Investigating the performance of parallel applications at scale on future high-performance computing (HPC) architectures and the performance impact of different HPC architecture choices is an important component of HPC hardware/software co-design. The Extreme-scale Simulator (xSim) is a simulation toolkit for investigating the performance of parallel applications at scale. xSim scales to millions of simulated Message Passing Interface (MPI) processes. The overhead introduced by a simulation tool is an important performance and productivity aspect. This paper documents two improvements to xSim: (1)~a new deadlock resolution protocol to reduce the parallel discrete event simulation overhead and (2)~a new simulated MPI message matching algorithm to reduce the oversubscription management overhead. The results clearly show a significant performance improvement. The simulation overhead for running the NAS Parallel Benchmark suite was reduced from 102% to 0% for the embarrassingly parallel (EP) benchmark and from 1,020% to 238% for the conjugate gradient (CG) benchmark. xSim offers a highly accurate simulation mode for better tracking of injected MPI process failures. Furthermore, with highly accurate simulation, the overhead was reduced from 3,332% to 204% for EP and from 37,511% to 13,808% for CG.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Practical Probabilistic Programming

Recent advances in probabilistic programming languages (PPLs) have provided the capability for exact inference: computing a closed-form probability distribution for a given probabilistic program. In particular, the new language Roulette uses a language oriented programming (LOP) approach, wherein analysts build new programming languages on top of a set of primitives provided by Roulette, which then translates these structures into a weighted model counting problem which can be solved by automated reasoning tools. However, because Roulette provides few convenience features, developing these new languages is challenging even for expert users. We developed a standard library of common probability functions for Roulette with the goal of improved usability. This included approximation of continuous probability density functions using discrete probability mass functions. We demonstrated this approach by modeling a cosmic ray striking a RAM controller. We found that Roulette provides a powerful interface for highly expressive probabilistic programs to be generated. In collaboration with the NNSA Advanced Simulation and Computing program, which resulted in development of a tool called Circulette, we were able to model complex circuits expressed in Verilog using probabilistic programs with an expressivity not previously possible. Our research question that motivated the development of a Roulette standard library was to determine whether non-experts could use a PPL to model relevant problems regarding radiation effects on microelectronics. This standard library improved the expressivity of Roulette by implementing common probability density functions, mathematical operators on distributions, and support for empirical distributions. While Roulette is a powerful modeling language, the untyped, LOP approach makes error messages difficult to understand and requires expert aid. We recommend further research on Roulette, especially with its error messages, to enable improved usability. At the same time, this project demonstrated that for users familiar with Roulette and the LOP approach, Roulette provides powerful new capabilities that can be integrated with other Sandia modeling capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Infusible Thermoplastic Composites for Wind Turbine Blade Manufacturing: Fatigue Life of Thermoplastic Laminates under Ambient and Low-Temperature Conditions

Traditionally, thermoset resins such as polyesters (PE) and epoxies are used as the polymer matrix for construction of wind turbine blades. However, concern about their end-of-life treatment garners interest to use thermoplastics for increased recyclability. However, the high viscosity of molten thermoplastics inhibits their use in manufacturing wind turbine blades with injection or compression molding. A recently developed, infusible, reactive thermoplastic resin overcomes this technological barrier. Toward verifying that this recyclable resin is suitable for use in wind turbine blades, a dataset of R?=?0.1 and R?=?10 fatigue data for glass fiber-reinforced acrylic composites is provided and equal fatigue life to industry standard epoxy and unsaturated PE resin systems is demonstrated. Specifically, R?=?0.1 fatigue data for acrylic composites at room temperature and -30?degrees C for verification of low-temperature performance are tabulated. To elucidate failure mechanisms, in situ mechanical testing with X-ray computed tomography demonstrates that damage accumulation occurs by crack propagation along the fiber-matrix interface under cyclic loading. Infrared (IR) thermography predicts failure points in composites specimens with porosity defects introduced from nonideal manufacturing processes. Furthermore, these manufacturing defects are shown to compromise the fatigue life of the acrylic laminates by an order of magnitude.

effect of defects↗
DOE OSTI2020

Electronic Bottleneck Suppression in Next‐Generation Networks with Integrated Photonic Digital‐to‐Analog Converters

Digital‐to‐analog converters (DAC) are indispensable functional units in signal processing instrumentation and wide‐band telecommunication links for both civil and military applications. As photonic systems are capable of high data throughput and low latency, an increasingly found system limitation stems from the required domain crossing such as digital to analog and electronic to optical. A photonic DAC implementation, in contrast, enables a seamless signal conversion with respect to both energy efficiency and short signal delay, often requiring bulky discrete optical components and electric–optic transformation, hence introducing inefficiencies. Herein, a novel coherent parallel photonic DAC concept along with a 4‐bit experimental prototype capable of performing this DAC without optic–electric–optic domain crossing is introduced. This new paradigm guarantees a linear intensity weighting among bits when operating at high sampling rates (50 GHz), featuring an exceptional sampling efficiency (> 100 GS ) and small footprint (≈1 mm 2 ) in an 8‐bit implementation. Importantly, this photonic DAC enables seamless interfaces of next‐generation data processing hardware with high relevance in data centers, task‐specific compute accelerators such as neuromorphic engines, and network edge processing applications.

Meng, Jiawei↗
DOE OSTI2026

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE↗
DOE OSTI2023

DeePKS-kit: A package for developing machine learning-based chemically accurate energy and density functional models

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio computational chemistry program that provides simple and customized tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS methods. In addition to explaining the details in the methodology and the software, we also provide an example of developing a chemically accurate model for water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A broadly-applicable unified closure relation for Taylor bubble rise velocity in pipes with stagnant liquid

Taylor bubble velocity in slug flow is a closure relation which significantly affects the prediction of liquid holdup (or void fraction) and pressure gradient in mechanistic models of slug flow for oil and gas pipe applications. In this work, we use a validated Computational Fluid Dynamics (CFD) approach to simulate the motion of Taylor bubbles in pipes; the interface is tracked with a Level-Set method implemented in a commercial code. A large numerical database is generated covering the most ample range of fluid properties and pipe inclination angles explored to date (Eo ∊ [10, 700],Mo ∊ [1 x 10 -6 , 5 x 10 3 , and θ ∊ [0°, 90°]). A unified Taylor bubble rise velocity correlation is extracted from that database. The new correlation predicts the numerical database with 8.6% absolute average relative error and a coefficient of determination R 2 = 0.97 and other available experimental data with 13.0% absolute average relative error and R 2 = 0.84 outperforming existing correlations and models.

Mechanics↗
DOE OSTI2018

Internal wave energy flux from density perturbations in nonlinear stratifications

Internal gravity wave energy contributes significantly to the energy budget of the oceans, affecting mixing and the thermohaline circulation. Hence it is important to determine the internal wave energy flux $\boldsymbol{J}=p\,\boldsymbol{v}$ , where $p$ is the pressure perturbation field and $\boldsymbol{v}$ is the velocity perturbation field. However, the pressure perturbation field is not directly accessible in laboratory or field observations. Previously, a Green’s function based method was developed to calculate the instantaneous energy flux field from a measured density perturbation field $\unicode[STIX]{x1D70C}(x,z,t)$ , given a constant buoyancy frequency $N$ . Here we present methods for computing the instantaneous energy flux $\boldsymbol{J}(x,z,t)$ for an internal wave field with vertically varying background $N(z)$ , as in the oceans where $N(z)$ typically decreases by two orders of magnitude from the pycnocline to the deep ocean. Analytic methods are presented for computing $\boldsymbol{J}(x,z,t)$ from a density perturbation field for $N(z)$ varying linearly with $z$ and for $N^{2}(z)$ varying as $\tanh (z)$ . To generalize this approach to arbitrary $N(z)$ , we present a computational method for obtaining $\boldsymbol{J}(x,z,t)$ . The results for $\boldsymbol{J}(x,z,t)$ for the different cases agree well with results from direct numerical simulations of the Navier–Stokes equations. Our computational method can be applied to any density perturbation data using the MATLAB graphical user interface ‘EnergyFlux’.

Mechanics↗
DOE OSTI2022

Capacitance of Carbon Nanotube/Graphene Composite Electrodes with [BMIM + ][BF$_4^–$]/Acetonitrile: Fixed Voltage Molecular Dynamics Simulations

The capacitance of nanoporous carbon electrode materials is dictated by the physical interactions with electrolyte ions and molecules at the accessible interior electrode surface. While significant progress has been made in designing and synthesizing carbon materials with well-defined and relatively homogeneous nanoporosity, the majority of materials remain heterogeneous, and the resulting properties reflect an average over this distribution. In this regard, computer simulations can be a valuable tool to predict or validate structure/property relationships by systematically investigating well-defined, model electrode morphologies. In this work, we utilize fixed-voltage molecular dynamics simulations to predict structure/capacitance relationships for five different model morphologies of carbon nanotube/graphene (CNT/G) composite electrodes with 1-butyl-3-methylimidazolium tetrafluoroborate/acetonitrile electrolyte. The CNT/G electrode models are inspired by experimental “layer-by-layer” syntheses and strike a balance between realism and computational tractability. Comparison between different model electrode architectures elucidates important structure/property relationships. We find that CNT/graphene contact points serve as “hot spots” with significantly enhanced charge separation relative to the rest of the electrode. Furthermore, we demonstrate a specific nanoconfinement motif that provides substantial 3–4$\times$ enhancement of local capacitance, resulting in a ~40% increase of the total electrode differential capacitance. Because the accessible surface area of the model CNT/G electrodes is precisely determined, a comparison of per-area capacitance across systems is unambiguous. Our results thus complement a prior computational demonstration of capacitance enhancement in nanoconfinement while elucidating additional interaction motifs at CNT/G electrochemical interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO 3

Ferroelectric materials such as barium titanate (BaTiO 3 ) have a wide range of applications in nano scale electronic devices due to their outstanding properties. In this study, we developed an easily extendable atomistic ReaxFF reactive force field for BaTiO 3 that can capture both its field- and temperature-induced ferroelectric hysteresis and corresponding changes due to surface chemistry and bulk defects. Using our force field, we were able to reproduce and explain a number of experimental observations: (1) the existence of a critical thickness of 4.8 nm below which ferroelectricity vanishes in BaTiO 3 ; (2) migration and clustering of oxygen vacancies (OVs) in BaTiO 3 and a reduction in the polarization and the Curie temperature due to the OVs; (3) domain wall interaction with the surface chemistry to influence the ferroelectric switching and polarization magnitude. This new computational tool opens up a wide range of possibilities for making predictions for realistic ferroelectric interfaces in energy-conversion, electronic and neuromorphic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Novel Partitioned Approach for Reduced Order Model—Finite Element Model (ROM-FEM) and ROM-ROM Coupling

Partitioned methods allow one to build a simulation capability for coupled problems by reusing existing single-component codes. In so doing, partitioned methods can shorten code development and validation times for multiphysics and multiscale applications. In this work, we consider a scenario in which one or more of the “codes” being coupled are projection-based reduced order models (ROMs), introduced to lower the computational cost associated with a particular component. We simulate this scenario by considering a model interface problem that is discretized independently on two non-overlapping subdomains. Here we then formulate a partitioned scheme for this problem that allows the coupling between a ROM “code” for one of the subdomains with a finite element model (FEM) or ROM “code” for the other subdomain. The ROM “codes” are constructed by performing proper orthogonal decomposition (POD) on a snapshot ensemble to obtain a low-dimensional reduced order basis, followed by a Galerkin projection onto this basis. The ROM and/or FEM “codes” on each subdomain are then coupled using a Lagrange multiplier representing the interface flux. To partition the resulting monolithic problem, we first eliminate the flux through a dual Schur complement. Application of an explicit time integration scheme to the transformed monolithic problem decouples the subdomain equations, allowing their independent solution for the next time step. We show numerical results that demonstrate the proposed method’s efficacy in achieving both ROM-FEM and ROM-ROM coupling.

de Castro, Amy↗
DOE OSTI2022

Interleukin-2 superkines by computational design

Significance While computational engineering of therapeutic proteins is a desirable goal, in practice the optimization of protein–protein interactions requires substantial experimental intervention. We present here a computational approach that focuses on stabilizing core protein structures rather than engineering the protein–protein interface. Using this approach, we designed thermostabilized interleukin-2 (IL-2) variants that bind tightly to their receptor without experimental optimization, mimicking the properties of the yeast-display engineered IL-2 variant “super-2.” Our results suggest that structure-guided stabilization may be a general method for in silico affinity maturation of protein–protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Interfacial engineering of phthalocyanine molecules on graphitic and metal substrates

Metal porphyrin and phthalocyanine have found variety of applications in catalysis, electronic and spintronic devices and photovoltaic cells, many of which rely on accurate position of the molecules and alignment of their electronic levels with respect to the substrate. The substrate and local environment affect significantly the electronic properties of these macrocyclic molecules. Computational simulations provide valuable insights for engineering the molecule–metal, molecule–molecule and molecule–ligand interfaces. In this review, we focus on adsorption of metal phthalocyanine, particularly iron phthalocyanine, on graphite, epitaxial graphene, and metal substrates. Furthermore, these systems show varied interfacial binding strength and chameleon-like molecular electronic structures. Spin of the molecules can be controlled by small ligands, and the ground state can be tuned between S = 1, S = 1/2 and S = 0. Inclusion of van der Waals interaction in the first-principles calculations is shown to be essential for accurate description of the interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The formation of IRIS diagnostics. V. A quintessential model atom of C ii and general formation properties of the C ii lines at 133.5 nm

The C ii 133.5 nm lines are important observables for the NASA/SMEX mission Interface Region Imaging Spectrograph. To make three-dimensional (3D) non-LTE radiative transfer computationally feasible, it is crucial to have a model atom with as few levels as possible while retaining the main physical processes. We here develop such a model atom and we study the general formation properties of the C ii lines. We find that a nine-level model atom of C i–C iii with the transitions treated assuming complete frequency redistribution (CRD) suffices to describe the C ii 133.5 nm lines. 3D scattering effects are important for the intensity in the core of the line. The lines are formed in the optically thick regime. The core intensity is formed in layers where the temperature is about 10 kK at the base of the transition region. The lines are 1.2–4 times wider than the atomic absorption profile due to the formation in the optically thick regime. The smaller opacity broadening happens for single peak intensity profiles where the chromospheric temperature is low with a steep source function increase into the transition region, the larger broadening happens when there is a temperature increase from the photosphere to the low chromosphere leading to a local source function maximum and a double peak intensity profile with a central reversal. Assuming optically thin formation with the standard coronal approximation leads to several errors: neglecting photoionization severly underestimates the amount of C ii at temperatures below 16 kK, erroneously shifts the formation from 10 kK to 25 kK, and leads to too low intensities.

79 ASTRONOMY AND ASTROPHYSICS↗