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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Experimental Validation of Numerical Simulations of a New-Generation NiTi Endodontic File Under Bending

The superelasticity of NiTi shape memory alloy has been used in endodontics since the 1990s. To study the mechanical behavior of endodontic instruments, a traditional approach consists in experimental investigations. However, finite element analysis constitutes another way to assess their mechanical behavior and to facilitate their design. The main aim of this study is to compare experimental and numerical bending results on different structures (NiTi wire, spreader, and instruments) to estimate the reliability of the finite element simulations. These investigations were carried out as follows. Firstly, experimental material parameters identification was performed using NiTi wires. These parameters were implemented in an appropriate NiTi model. Bending was numerically applied to the meshed structures generated by the finite element method. Experimental tests were performed on real structures under bending, with exactly the same loading, in order to compare experimental and numerical results. These results were in good agreement for each of the considered structures. This enabled the validation of the simulation results and the use of simulations to design new endodontic instruments.

36 MATERIALS SCIENCE↗
DOE OSTI2012

From the Lost Radium Files: Misadventures in the Absence of Training, Regulation, and Accountability

Purpose: Radium was the foundation of brachytherapy in the early decades of the 20th century. Despite being a most precious and perilous substance, it was mislaid with surprising frequency. This essay explores how it was lost, the efforts taken to recover it, and measures instituted to prevent mishandling. Methods and Materials: Review of contemporary literature, government publications, archives, and lay press. Results: Radium is a particularly dangerous substance because of its long half-life, its gaseous daughter (radon), and the high-energy emissions of its decay products. Despite the hazard, it was unregulated for most of the century. Any physician could obtain and administer it, and protocols for safe handling were generally lacking. Change came with appreciation of the danger, regulation, mandated training, and the institution of a culture of accountability. Unfortunately, careless management of medical radionuclides remains a global hazard. Conclusion: Responsible stewardship of radioactive material was not a high priority, for practitioners or the federal government, for much of the 20{sup th} century. As a result, large quantities of radium had gone astray, possibly subjecting the general public to continued radiation exposure. Lessons from the radium era remain relevant, as medical radionuclides are still mishandled.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

mzapy : An Open-Source Python Library Enabling Efficient Extraction and Processing of Ion Mobility Spectrometry-Mass Spectrometry Data in the MZA File Format

We have recently reported MZA, a new and simple mass spectrometry data structure based on the broadly supported HDF5 format and created to facilitate software development. While this format is inherently supportive of application development, the availability of a core library with standard mass spectrometry utilities greatly facilitates fast software development. Here, we present a Python library, mzapy, for efficient extraction and processing of mass spectrometry data in the MZA format. In addition to raw data extraction, mzapy contains supporting utilities enabling tasks including calibration, signal processing, peak finding, and generating plots. Being implemented in pure Python with minimal and largely standardized dependencies makes mzapy uniquely suited to application development in the multi-omics domain. The free and open source mzapy is built with extensibility in mind, and future development will support cloud computing and artificial intelligence/machine learning applications. The software source code is freely available at https://github.com/PNNL-m-q/mzapy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Hard x-ray photoelectron spectroscopy study of As and Ga out-diffusion in In{sub 0.53}Ga{sub 0.47}As/Al{sub 2}O{sub 3} film systems

Hard x-ray photoelectron spectroscopy (HAXPES) was performed on In{sub 0.53}Ga{sub 0.47}As/Al{sub 2}O{sub 3} gate stacks as deposited and annealed at 400 Degree-Sign C, 500 Degree-Sign C, and 700 Degree-Sign C to test for out-diffusion of substrate elements. Ga and As core-level intensities increase with increasing anneal temperature, while the In intensity decreases. HAXPES was performed at two different beam energies to vary the surface sensitivity; results demonstrate Ga and As out-diffuse into the Al{sub 2}O{sub 3} film. Analysis suggests the presence of an interlayer containing Ga and As oxides, which thickens with increasing anneal temperature. Further diffusion, especially of Ga, into the Al{sub 2}O{sub 3} film is also observed with increasing anneal temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Role of the potential landscape on the single-file diffusion through channels

Transport of colloid particles through narrow channels is ubiquitous in cell biology as well as becoming increasingly important for microfluidic applications or targeted drug delivery. Membrane channels in cells are useful models for artificial designs because of their high efficiency, selectivity, and robustness to external fluctuations. Here, we model the passive channels that let cargo simply diffuse through them, affected by a potential profile along the way. Passive transporters achieve high levels of efficiency and specificity from binding interactions with the cargo inside the channel. This however leads to a paradox: why should channels which are so narrow that they are blocked by their cargo evolve to have binding regions for their cargo if that will effectively block them? Using Brownian dynamics simulations, we show that different potentials, notably symmetric, increase the flux through narrow passive channels – and investigate how shape and depth of potentials influence the flux. We find that there exist optimal depths for certain potential shapes and that it is most efficient to apply a small force over an extended region of the channel. On the other hand, having several spatially discrete binding pockets will not alter the flux significantly. We also explore the role of many-particle effects arising from pairwise particle interactions with their neighbours and demonstrate that the relative changes in flux can be accounted for by the kinetics of the absorption reaction at the end of the channel.

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

Beyond the single-file fluid limit using transfer matrix method: Exact results for confined parallel hard squares

We extend the transfer matrix method of one-dimensional hard core fluids placed between confining walls for that case where the particles can pass each other and at most two layers can form. We derive an eigenvalue equation for a quasi-one-dimensional system of hard squares confined between two parallel walls, where the pore width is between σ and 3σ (σ is the side length of the square). The exact equation of state and the nearest neighbor distribution functions show three different structures: a fluid phase with one layer, a fluid phase with two layers, and a solid-like structure where the fluid layers are strongly correlated. The structural transition between differently ordered fluids develops continuously with increasing density, i.e., no thermodynamic phase transition occurs. The high density structure of the system consists of clusters with two layers which are broken with particles staying in the middle of the pore.

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

The entropic forces and dynamic integrity of single file water in hydrophobic nanotube confinements

Water in nanotube exhibits remarkably different properties from the bulk phase, which can be exploited in various nanoconfinement based technologies. The properties of water within nanotube can be further tuned by varying the nanotube electrostatics and functionalization of nanotube ends. Here, therefore, we investigate the effect of quantum partial charges and carbon nanotube (CNT) termination in terms of associated entropic forces. An attempt has been made to correlate the entropic forces with various dynamical and structural properties. The simulated structural features are consistent with general theoretical aspects, in which the interfacial water molecules at H terminated CNT are found to be distributed in a different way as compared to other CNTs. The rotational entropy components for different cases of CNTs are well corroborated by the decay time of hydrogen bond (HB) correlation functions. A part of this event has been explained in terms of orientation of water molecules in the chain, i.e., the change in direction of dipole moment of water molecules in the chain and it has been revealed that the HBs of CNT confined water molecules show long preserving correlation if their rotations inside CNT are restricted. Furthermore, the translational entropy components are rationally integrated with the differing degree of translational constraints, added by the CNTs. To the best of our information, perhaps this is the first study where the thermodynamic effects introduced by H-termination and induced dipole of CNT have been investigated. Additionally, we present a bridge relation between “translational diffusivity and configurational entropy” for water transport from bulk phase to inside CNTs.

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

iez: Resource Contention Aware Load Balancing for Large-Scale Parallel File Systems

Parallel I/O performance is crucial to sustaining scientific applications on large-scale High-Performance Computing (HPC) systems. However, I/O load imbalance in the underlying distributed and shared storage systems can significantly reduce overall application performance. There are two conflicting challenges to mitigate this load imbalance: (i) optimizing systemwide data placement to maximize the bandwidth advantages of distributed storage servers, i.e., allocating I/O resources efficiently across applications and job runs; and (ii) optimizing client-centric data movement to minimize I/O load request latency between clients and servers, i.e., allocating I/O resources efficiently in service to a single application and job run. Moreover, existing approaches that require application changes limit wide-spread adoption in commercial or proprietary deployments. We propose iez, an “end-to-end control plane” where clients transparently and adaptively write to a set of selected I/O servers to achieve balanced data placement. Our control plane leverages realtime load information for distributed storage server global data placement while our design model leverages trace-based optimization techniques to minimize I/O load request latency between clients and servers. We evaluate our proposed system on an experimental cluster for two common use cases: synthetic I/O benchmark IOR for large sequential writes and a scientific application I/O kernel, HACC-I/O. Results show read and write performance improvements of up to 34% and 32%, respectively, compared to the state of the art.

Wadhwa, Bharti↗
DOE OSTI2024

Performance Analysis of Data Processing in Distributed File Systems with Near Data Processing

In the era of big data, the escalating volume and velocity of data generation pose significant challenges in data processing. Traditional systems like Spark and Hadoop manage the increasing amount and velocity of data by improving data placement and processing speeds. However, they face inherent limitations due to the essential data movement required for processing. In this paper, we explore the Skyhook framework, a novel extension of the Ceph distributed system, which significantly reduces the need for data movement. We present an extensive case study using the Skyhook framework, applying it with the TPC-H and K-means clustering algorithms. More specifically, we leverage the TPC-H benchmark to distinguish between CPU-intensive and I/O-intensive tasks. We explore the integration of K-means clustering into SQL, coupled with a near-data processing system to offload the computational burden of the K-means clustering algorithm to storage nodes. We conduct a comprehensive performance evaluation of distributed data processing applications across three processing approaches: traditional layout (baseline), optimized layout, and near-data processing. Additionally, we introduce the use of the FIO tool to simulate real-world system workloads, enabling the measurement of performance metrics such as average latency and CPU utilization. Our research is a significant advance in understanding how to optimize data processing systems to meet the demands of the modern data landscape.

Hou, Shiyue↗