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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

High-Performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability, Dallas, TX, November 2018.

Highly-optimized parallel molecular dynamics programs have allowed researchers to achieve ground-breaking results in biological and materials sciences. This type of performance has come at the expense of portability: a significant effort is required for performance optimization on each new architecture. Using a metric that emphasizes speedup, we assess key accelerating programming components of four different best-performing molecular dynamics programs - GROMACS, NAMD, LAMMPS and CP2K-- each having a particular scope of application, for contribution to performance and for portability. We use builds with and without these components, tested on HPC systems. We also analyze the code-bases to determine compliance with portability recommendations. We find that for all four programs, the contributions of the non-portable components to speed are essential to the programs' performances; without them we see a reduction in time-to-solution of a magnitude that is insufferable to domain scientists. This characterizes the performance efficiency that must be approached for good performance portability on a programmatic level, suggesting solutions to this difficult problem, which should come from developers, industry and funding institutions, and possibly new research in programming languages.

Computer Science↗
DOE OSTI2018

Guidelines and considerations for designing field experiments simulating precipitation extremes in forest ecosystems

1. Precipitation regimes are changing in response to climate change, yet understanding of how forest ecosystems respond to extreme droughts and pluvials remains incomplete. As future precipitation extremes will likely fall outside the range of historical variability, precipitation manipulation experiments (PMEs) are critical to advancing knowledge about potential ecosystem responses. However, few PMEs have been conducted in forests compared to short-statured ecosystems, and forest PMEs have unique design requirements and constraints. Moreover, past forest PMEs have lacked coordination, limiting cross-site comparisons. Here, we review and synthesize approaches, challenges, and opportunities for conducting PMEs in forests, with the goal of guiding design decisions, while maximizing the potential for coordination. 2. We reviewed 63 forest PMEs at 70 sites world-wide. Workshops, meetings, and communications with experimentalists were used to generate and build consensus around approaches for addressing the key challenges and enhancing coordination. 3. Past forest PMEs employed a variety of study designs related to treatment level, replication, plot and infrastructure characteristics, and measurement approaches.Important considerations for establishing new forest PMEs include: selecting appropriate treatment levels to reach ecological thresholds; balancing cost, logistical complexity, and effectiveness in infrastructure design; and preventing unintended water subsidies. Response variables in forest PMEs were organized into three broad tiers reflecting increasing complexity and resource intensiveness, with the first tier representing a recommended core set of common measurements. 4. Differences in site conditions combined with unique research questions of experimentalists necessitate careful adaptation of guidelines for forest PMEs to balance local objectives with coordination among experiments. We advocate adoption of a common framework for coordinating forest PME design to enhance cross-site comparability and advance fundamental knowledge about the response and sensitivity of diverse forest ecosystems to precipitation extremes.

Climate Extremes, drought, ecological thresholds, ↗
DOE OSTI2017

Thermal properties of simulated Hanford waste glasses

Abstract The Hanford Tank Waste Treatment and Immobilization Plant will vitrify the mixed hazardous wastes generated from 45 years of plutonium production at the Hanford Site in Washington State. The molten glasses will be poured into stainless steel containers or canisters and subsequently cooled for storage and disposal. For appropriate facility design and operations to handle such highly energy‐consuming processes, knowledge of the material properties is required. The thermal properties (heat capacity, thermal diffusivity, and thermal conductivity) of representative high‐level and low‐activity waste glasses were studied as functions of temperature in the range of 200°C‐800°C (relevant to the cooling process). Simultaneous differential scanning calorimetry‐thermal gravimetry (DSC‐TGA), Xe‐flash diffusivity, pycnometry, and dilatometry were implemented. The study showed that simultaneous DSC‐TGA would be a reliable method for obtaining the heat capacity of various glasses in the temperature range of interest. Accurate thermal properties from this study were shown to provide a more realistic guideline for capacity and time constraints of the heat removal process when compared to the original conservative design‐basis engineering estimates. The estimates, though useful for design in the absence of measured physical properties, can now be supplanted and the measured thermal properties can be used in design verification activities.

Rodriguez, Carmen P.↗
DOE OSTI2017

A Computational Simulation of Using Tungsten Gratings in Near-Field Thermophotovoltaic Devices

Near-field thermophotovoltaic (NFTPV) devices have received much attention lately as an alternative energy harvesting system, whereby a heated emitter exchanges super-Planckian thermal radiation with a photovoltaic (PV) cell to generate electricity. This work describes the use of a grating structure to enhance the power throughput of NFTPV devices, while increasing the energy conversion efficiency by ensuring that a large portion of the radiation entering the PV cell is above the band gap. The device contains a high-temperature tungsten grating that radiates photons to a room-temperature In 0.18 Ga 0.82 Sb PV cell through a vacuum gap of several tens of nanometers. Scattering theory is used along with the rigorous coupled-wave analysis (RCWA) to calculate the radiation energy exchange between the grating emitter and the TPV cell. A parametric study is performed by varying the grating depth, period, and ridge width in the range that can be fabricated using available fabrication technologies. It is found that the power output can be increased by 40% while improving the efficiency from 29.9% to 32.0% with a selected grating emitter as compared to the case of a flat tungsten emitter. Reasons for the enhancement are found to be due to the enhanced energy transmission coefficient close to the band gap. Furthermore, this work shows a possible way of improving NFTPV and sheds light on how grating structures interact with thermal radiation at the nanoscale.

42 ENGINEERING↗