Applications of Molecular Dynamics (MD) in Semiconductor Materials Research
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The HyRAM+ software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen, methane, and propane systems. HyRAM+ is designed to facilitate the use of state-of-the-art models to conduct robust, repeatable assessments of safety, hazards, and risk. HyRAM+ integrates deterministic and probabilistic models for quantifying accident scenarios, predicting physical effects, characterizing hazards (thermal effects from jet fires, overpressure effects from delayed ignition), and assessing impacts on people. HyRAM+ is developed at Sandia National Laboratories to support the development and revision of national and international codes and standards, and to provide developed models in a publicly-accessible toolkit usable by all stakeholders. This document provides a description of the methodology and models contained in HyRAM+ version 4.1. The two most significant changes for HyRAM+ version 4.1 from HyRAM+ version 4.0 are direct incorporation of unconfined overpressure into the QRA calculations and modification of the models for cryogenic liquid flow through an orifice. In QRA mode, the user no longer needs to input peak overpressure and impulse values that were calculated separately; rather, the unconfined overpressure is estimated for the given system inputs, leak size, and occupant location. The orifice flow model now solves for the maximum mass flux through the orifice at constant entropy while conserving energy, which does not require a direct speed of sound calculation. This does not affect the mass flow for all-gaseous releases; the method results in the same speed of sound for choked flow. However, this method does result in a higher (and more realistic) mass flow rate for a given leak size for liquid releases than was previously calculated.
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Wind energy can provide renewable, sustainable electricity to rural Native homes and power schools and businesses. It can even provide tribes with a source of income and economic development. The purpose of this research is to determine the potential for deploying community and utility-scale wind renewable technologies on Turtle Mountain Band of Chippewa tribal lands. Ideal areas for wind technology development were investigated, based on wind resources, terrain, land usage, and other factors. This was done using tools like the National Renewable Energy Laboratory Wind Prospector, in addition to consulting tribal members and experts in the field. The result was a preliminary assessment of wind energy potential on Turtle Mountain lands, which can be used to justify further investigation and investment into determining the feasibility of future wind technology projects.
The Department of Energy (DOE) is the owner and part operator of multiple facilities in Northern California. The facilities include those located at Lawrence Livermore National Laboratory (LLNL), Lawrence Berkeley National Laboratory (LBNL), Sandia National Laboratories/California (SNL/CA) and SLAC National Accelerator Laboratory (SLAC) among other sites. Through their operations, the facilities generate hazardous waste and, thereby, are subject to the requirements of Chapter 31 of the Title 22 California Code of Regulations, Waste Minimization. The Northern California sites are primarily research and development facilities in the areas relating to national security, high-energy physics, engineering, bioscience and environmental health and safety disciplines. As mentioned above these DOE facilities are primarily research and development facilities. The hazardous wastes generated may be associated with operations that range in size from small, bench scale R&D to major maintenance and operations waste streams. Therefore, even though this document breaks down the waste streams based on California Waste Codes (CWC), the quantities of waste within one waste code category could be from many different locations and dissimilar processes. Because of the nature of the work at the sites, it is not economically feasible to try to implement source reduction measures for every process that generates a portion of the waste stream. This document identifies the processes that generate the major portion of the waste within an identified major waste stream and reports on progress made toward source reduction. In accomplishing the mission, it is DOE’s goal to eliminate waste generation and emissions giving priority to those that may present the greatest risk to human health and the environment.
IEEE Transactions on Circuits and Systems I: Regular Papers
We demonstrate SONOS (silicon-oxide-nitride-oxide-silicon) analog memory arrays that are optimized for neural network inference. The devices are fabricated in a 40nm process and operated in the subthreshold regime for in-memory matrix multiplication. Subthreshold operation enables low conductances to be implemented with low error, which matches the typical weight distribution of neural networks, which is heavily skewed toward near-zero values. This leads to high accuracy in the presence of programming errors and process variations. We simulate the end-To-end neural network inference accuracy, accounting for the measured programming error, read noise, and retention loss in a fabricated SONOS array. Evaluated on the ImageNet dataset using ResNet50, the accuracy using a SONOS system is within 2.16% of floating-point accuracy without any retraining. The unique error properties and high On/Off ratio of the SONOS device allow scaling to large arrays without bit slicing, and enable an inference architecture that achieves 20 TOPS/W on ResNet50, a > 10× gain in energy efficiency over state-of-The-Art digital and analog inference accelerators.
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Combustion and Flame
Operability thresholds that differentiate between functional RP-87 exploding bridge wire (EBW) detonators and nonfunctional RP-87 EBW detonators (duds) were determined by measuring the time delay between initiation and early wall movement (function time). The detonators were inserted into an externally heated hollow cylinder of aluminum and fired with current flow from a charged capacitor using an exploding bridge wire (EBW initiated). Functioning detonators responded like unheated pristine detonators when the function time was 4 μs or less. The operability thresholds of the detonators were characterized with a simple decomposition cookoff model calibrated using a modified version of the Sandia Instrumented Thermal Ignition (SITI) experiment. These thresholds are based on the calculated state of the PETN when the detonators fire. The operability threshold is proportional to the positive temperature difference (ΔT) between the maximum temperature within the PETN and the onset of decomposition (∼406 K). The temperature difference alone was not sufficient to define the operability threshold. The operability threshold was also proportional to the time that the PETN had been at elevated temperatures. That is, failure was proportional to both temperature and reaction rate. The reacted gas fraction is used in the current work for the reaction correlation. Melting of PETN also had a significant effect on the operability threshold. Detonator failure occurred when the maximum temperature exceeded the nominal melting point of PETN (414 K) for 45±5 s or more.
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Minerals
Structural properties of the anionic surfactant dioctyl sodium sulfosuccinate (AOT or Aerosol-OT) adsorbed on the mica surface were investigated by molecular dynamics simulation, including the effect of surface loading in the presence of monovalent and divalent cations. The simulations confirmed recent neutron reflectivity experiments that revealed the binding of anionic surfactant to the negatively charged surface via adsorbed cations. At low loading, cylindrical micelles formed on the surface, with sulfate head groups bound to the surface by water molecules or adsorbed cations. Cation bridging was observed in the presence of weakly hydrating monovalent cations, while sulfate groups interacted with strongly hydrating divalent cations through water bridges. The adsorbed micelle structure was confirmed experimentally with cryogenic electronic microscopy, which revealed micelles approximately 2 nm in diameter at the basal surface. At higher AOT loading, the simulations reveal adsorbed bilayers with similar surface binding mechanisms. Adsorbed micelles were slightly thicker (2.2–3.0 nm) than the corresponding bilayers (2.0–2.4 nm). Upon heating the low loading systems from 300 K to 350 K, the adsorbed micelles transformed to a more planar configuration resembling bilayers. The driving force for this transition is an increase in the number of sulfate head groups interacting directly with adsorbed cations.