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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Synthetic Biology Outside the Cell: Linking Computational Tools to Cell-Free Systems

As mathematical models become more commonly integrated into the study of biology, a common language for describing biological processes is manifesting. Many tools have emerged for the simulation of in vivo synthetic biological systems, with only a few examples of prominent work done on predicting the dynamics of cell-free synthetic systems. At the same time, experimental biologists have begun to study dynamics of in vitro systems encapsulated by amphiphilic molecules, opening the door for the development of a new generation of biomimetic systems. In this review, we explore both in vivo and in vitro models of biochemical networks with a special focus on tools that could be applied to the construction of cell-free expression systems. We believe that quantitative studies of complex cellular mechanisms and pathways in synthetic systems can yield important insights into what makes cells different from conventional chemical systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Risk and Vulnerability Assessment Using Cybernomic Computational Models: Tailored for Industrial Control Systems

There are many influencing economic factors to weigh from the defender-practitioner stakeholder point-of-view that involve cost combined with development/deployment models. Some examples include the cost of countermeasures themselves, the cost of training and the cost of maintenance. Meanwhile, we must better anticipate the total cost from a compromise. The return on investment in countermeasures is essentially impact costs (i.e., the costs from violating availability, integrity and confidentiality / privacy requirements). The natural question arises about choosing the main risks that must be mitigated/controlled and monitored in deciding where to focus security investments. To answer this question, we have investigated the cost/benefits to the attacker/defender to better estimate risk exposure. In doing so, it s important to develop a sound basis for estimating the factors that derive risk exposure, such as likelihood that a threat will emerge and whether it will be thwarted. This impact assessment framework can provide key information for ranking cybersecurity threats and managing risk.

Algorithms↗
DOE OSTI2021

Ultra-compact Imaging Technology (CRADA Final Report)

As part of the Cyclotron Road program, Synopic (formerly FlatCam LLC) sought to investigate the benefits of its depth-sensitive imaging techniques. The basic principle involved using a thin mask specially designed to encode light reaching a sensor, in conjunction with optimized computational algorithms, in such a manner that allowed for both miniaturization of imaging systems and improved computation toward high resolution, three-dimensional imaging. By thoroughly exploring the resolution, mask/optical design, and algorithmic capabilities of our depth sensitive technology, we expand the potential applications for (but not limited to) medical, consumer and industrial purposes. The project aimed to develop new imaging systems by building on previous work and using 1) materials capable of modulating and 2) sensors capable of measuring visible and longer wavelengths. Preliminary research was conducted to design, fabricate and characterize imaging systems with the goal of improving resolution, enhancing single capture, three-dimensional imaging, and extending depth of field of captured images. The primary goal was to determine whether adapting the depth-sensitive imaging system is feasible, and early results are promising.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Performance Analysis of Deep Learning Workloads on Leading-edge Systems

This work examines the performance of leading-edge systems designed for machine learning computing, including the NVIDIA DGX-2, Amazon Web Services (AWS) P3, IBM Power System Accelerated Compute Server AC922, and a consumer-grade Exxact TensorEX TS4 GPU server. Representative deep learning workloads from the fields of computer vision and natural language processing are the focus of the analysis. Performance analysis is performed along with a number of important dimensions. Performance of the communication interconnects and large and high-throughput deep learning models are considered. Different potential use models for the systems as standalone and in the cloud also are examined. The effect of various optimization of the deep learning models and system configurations is included in the analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

TU-FG-201-04: Computer Vision in Autonomous Quality Assurance of Linear Accelerators

Purpose: Routine quality assurance (QA) of linear accelerators represents a critical and costly element of a radiation oncology center. Recently, a system was developed to autonomously perform routine quality assurance on linear accelerators. The purpose of this work is to extend this system and contribute computer vision techniques for obtaining quantitative measurements for a monthly multi-leaf collimator (MLC) QA test specified by TG-142, namely leaf position accuracy, and demonstrate extensibility for additional routines. Methods: Grayscale images of a picket fence delivery on a radioluminescent phosphor coated phantom are captured using a CMOS camera. Collected images are processed to correct for camera distortions, rotation and alignment, reduce noise, and enhance contrast. The location of each MLC leaf is determined through logistic fitting and a priori modeling based on knowledge of the delivered beams. Using the data collected and the criteria from TG-142, a decision is made on whether or not the leaf position accuracy of the MLC passes or fails. Results: The locations of all MLC leaf edges are found for three different picket fence images in a picket fence routine to 0.1mm/1pixel precision. The program to correct for image alignment and determination of leaf positions requires a runtime of 21– 25 seconds for a single picket, and 44 – 46 seconds for a group of three pickets on a standard workstation CPU, 2.2 GHz Intel Core i7. Conclusion: MLC leaf edges were successfully found using techniques in computer vision. With the addition of computer vision techniques to the previously described autonomous QA system, the system is able to quickly perform complete QA routines with minimal human contribution.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Limitations for Quantum Algorithms to Solve Turbulent and Chaotic Systems

We investigate the limitations of quantum computers for solving nonlinear dynamical systems. In particular, we tighten the worst-case bounds of the quantum Carleman linearisation (QCL) algorithm answering one of their open questions. We provide a further significant limitation for any quantum algorithm that aims to output a quantum state that approximates the normalized solution vector. Given a natural choice of coordinates for a dynamical system with one or more positive Lyapunov exponents and solutions that grow sub-exponentially, we prove that any such algorithm has complexity scaling at least exponentially in the integration time. As such, an efficient quantum algorithm for simulating chaotic systems or regimes is likely not possible.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

CHARM-SYCL: New Unified Programming Environment for Multiple Accelerator Types

Addressing performance portability across diverse accelerator architectures has emerged as a major challenge in the development of application and programming systems for high-performance computing environments. Although recent programming systems that focus on performance portability have significantly improved productivity in an effort to meet this challenge, the problem becomes notably more complex when compute nodes are equipped with multiple accelerator types—each with unique performance attributes, optimal data layout, and binary formats. To navigate the intricacies of multi-accelerator programming, we propose CHARM-SYCL as an extension of our CHARM multi-accelerator execution environment [27]. This environment will combine our SYCL-based performance-portability programming front end with a back end for extremely heterogeneous architectures as implemented with the IRIS runtime from Oak Ridge National Laboratory. Our preliminary evaluation indicates potential productivity boost and reasonable performance compared to vendor-specific programming system and runtimes.

Fujita, Norihisa↗
DOE OSTI2021

The FMO-DFTB Method

Although the fragment molecular orbital (FMO) method enables electronic structure calculations with near-linear scaling behavior with respect to system size, the computational cost of ab initio methods typically employed in conjunction with FMO is still prohibitive for routine calculations of very large systems or long timescale molecular dynamics simulations. We, therefore, combined the FMO and density-functional tight-binding (DFTB) method, which is one of the emerging semi-empirical quantum chemical methods, and have demonstrated that FMO-DFTB is capable of performing geometry optimizations for systems containing up to one million atoms using limited computational resources. In this chapter, we will review the basics of the DFTB method first before introducing FMO-DFTB, focusing on the relationship with density functional theory and other FMO methodologies. We also demonstrate the latest scalings of FMO-DFTB2 and DFTB3 using three-dimensional water clusters, showing that the most favorable scaling is O(N1.16). Applications of FMO-DFTB to various systems are briefly summarized, and an outlook to future applications is provided.

Nishimoto, Yoshio↗
DOE OSTI2018

Separability of Mesh Bias and Parametric Uncertainty for a Full System Thermal Analysis

When making computational simulation predictions of multi-physics engineering systems, sources of uncertainty in the prediction need to be acknowledged and included in the analysis within the current paradigm of striving for simulation credibility. A thermal analysis of an aerospace geometry was performed at Sandia National Laboratories. For this analysis a verification, validation and uncertainty quantification workflow provided structure for the analysis, resulting in the quantification of significant uncertainty sources including spatial numerical error and material property parametric uncertainty. It was hypothesized that the parametric uncertainty and numerical errors were independent and separable for this application. This hypothesis was supported by performing uncertainty quantification simulations at multiple mesh resolutions, while being limited by resources to minimize the number of medium and high resolution simulations. Based on this supported hypothesis, a prediction including parametric uncertainty and a systematic mesh bias are used to make a margin assessment that avoids unnecessary uncertainty obscuring the results and optimizes computing resources.

42 ENGINEERING↗
DOE OSTI2020

Observation of single-defect memristor in an MoS2 atomic sheet

Non-volatile resistive switching, also known as memristor effect, where an electric field switches the resistance states of a two-terminal device, has emerged as an important concept in the development of high-density information storage, computing and reconfigurable systems. The past decade has witnessed substantial advances in non-volatile resistive switching materials such as metal oxides and solid electrolytes. It was long believed that leakage currents would prevent the observation of this phenomenon for nanometre-thin insulating layers. However, the recent discovery of non-volatile resistive switching in two-dimensional monolayers of transition metal dichalcogenide and hexagonal boron nitride sandwich structures (also known as atomristors) has refuted this belief and added a new materials dimension owing to the benefits of size scaling. Here we elucidate the origin of the switching mechanism in atomic sheets using monolayer MoS 2 as a model system. Atomistic imaging and spectroscopy reveal that metal substitution into a sulfur vacancy results in a non-volatile change in the resistance, which is corroborated by computational studies of defect structures and electronic states. These findings provide an atomistic understanding of non-volatile switching and open a new direction in precision defect engineering, down to a single defect, towards achieving the smallest memristor for applications in ultra-dense memory, neuromorphic computing and radio-frequency communication systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Distributed deep reinforcement learning for simulation control

Abstract Several applications in the scientific simulation of physical systems can be formulated as control/optimization problems. The computational models for such systems generally contain hyperparameters, which control solution fidelity and computational expense. The tuning of these parameters is non-trivial and the general approach is to manually ‘spot-check’ for good combinations. This is because optimal hyperparameter configuration search becomes intractable when the parameter space is large and when they may vary dynamically. To address this issue, we present a framework based on deep reinforcement learning (RL) to train a deep neural network agent that controls a model solve by varying parameters dynamically. First, we validate our RL framework for the problem of controlling chaos in chaotic systems by dynamically changing the parameters of the system. Subsequently, we illustrate the capabilities of our framework for accelerating the convergence of a steady-state computational fluid dynamics solver by automatically adjusting the relaxation factors of the discretized Navier–Stokes equations during run-time. The results indicate that the run-time control of the relaxation factors by the learned policy leads to a significant reduction in the number of iterations for convergence compared to the random selection of the relaxation factors. Our results point to potential benefits for learning adaptive hyperparameter learning strategies across different geometries and boundary conditions with implications for reduced computational campaign expenses 4 4 Data and codes available at https://github.com/Romit-Maulik/PAR-RL . .

42 ENGINEERING↗
DOE OSTI2018

System Administration Tools

High Performance Computing clusters and supercomputers are expensive and complex systems to manage. The software tools to manage these systems are also aging to the point where they are no longer actively developed and their methodology is antiquated. There has been a surge of new methodologies and software tools developed by the cloud providers to maximize availability of services and scalability of server deployment. The authors would like to utilize these new software tools to distribute our proof of concept, named Kraken, that will be responsible for booting and managing LANL's HPC systems in the future

Peltz, Paul↗