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Simulations of nanotribology with realistic probe tip models

Langmuir

Chandross, Michael; Lorenz, Christian D.; Stevens, Mark J.; Grest, Gary S.

We present the results of massively parallel molecular dynamics simulations aimed at understanding the nanotribological properties of alkylsilane self-assembled monolayers (SAMs) on amorphous silica. In contrast to studies with opposing flat plates, as found in the bulk of the simulation literature, we use a model system with a realistic AFM tip (radius of curvature ranging from 3 to 30 nm) in contact with a SAM-coated silica substrate. We compare the differences in response between systems in which chains are fully physisorbed, fully chemisorbed, and systems with a mixture of the two. Our results demonstrate that the ubiquitous JKR and DMT models do not accurately describe the contact mechanics of these systems. In shear simulations, we find that the chain length has minimal effects on both the friction force and coefficient. The tip radius affects the friction force only (i.e., the coefficient is unchanged) by a constant shift in magnitude due to the increase in pull-off force with increasing radius. We also find that at extremely low loads, on the order of 10 nN, shearing from the tip causes damage to the physisorbed monolayers by removal of molecules. © 2008 American Chemical Society.

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High resolution electrochemical STM: New structural results for underpotentially deposited Cu on Au(1 1 1) in acid sulfate solution

Journal of Electroanalytical Chemistry

Vasiljevic, Natasa V.; Viyannalage, Lasantha T.; Dimitrov, Nikolay; Sieradzki, Karl

Adsorption of sulfate assists Cu monolayer underpotential deposition (upd) on Au(1 1 1) in a unique way, rendering two distinct structural stages: (i) formation of a low-density Cu phase at coverage of 2/3 ML known as the fenced(sqrt(3) × sqrt(3)) R 30 ° or honeycomb phase; (ii) formation of a complete monolayer, i.e., Cu-(1 × 1) phase pseudomorphic with respect to underlying Au(1 1 1) substrate. In this paper we present new structural in situ scanning tunneling microscopy (STM) results for this system. We show and discuss the STM imaging of the copper honeycomb superstructure probed underneath the co-adsorbed fenced(sqrt(3) × sqrt(3)) R 30 ° sulfate adlayer in the low-density phase. High resolution imaging during the phase transition from the low to high density copper phase unambiguously shows the existence of an ordered sulfate structure p(2 × 2) on the pseudomorphic Cu-(1 × 1) layer. The new structure is seen during the co-existence of two copper phases as well as upon completion of the Cu-(1 × 1) monolayer. While supported by earlier chronocoulometric measurements in the same system, the new structural results raise questions that need to be addressed in a future work. © 2007 Elsevier B.V. All rights reserved.

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Modeling and simulation of blast-induced, early-time intracranial wave physics leading to traumatic brain injury

Taylor, Paul A.

The objective of this modeling and simulation study was to establish the role of stress wave interactions in the genesis of traumatic brain injury (TBI) from exposure to explosive blast. A high resolution (1 mm{sup 3} voxels), 5 material model of the human head was created by segmentation of color cryosections from the Visible Human Female dataset. Tissue material properties were assigned from literature values. The model was inserted into the shock physics wave code, CTH, and subjected to a simulated blast wave of 1.3 MPa (13 bars) peak pressure from anterior, posterior and lateral directions. Three dimensional plots of maximum pressure, volumetric tension, and deviatoric (shear) stress demonstrated significant differences related to the incident blast geometry. In particular, the calculations revealed focal brain regions of elevated pressure and deviatoric (shear) stress within the first 2 milliseconds of blast exposure. Calculated maximum levels of 15 KPa deviatoric, 3.3 MPa pressure, and 0.8 MPa volumetric tension were observed before the onset of significant head accelerations. Over a 2 msec time course, the head model moved only 1 mm in response to the blast loading. Doubling the blast strength changed the resulting intracranial stress magnitudes but not their distribution. We conclude that stress localization, due to early time wave interactions, may contribute to the development of multifocal axonal injury underlying TBI. We propose that a contribution to traumatic brain injury from blast exposure, and most likely blunt impact, can occur on a time scale shorter than previous model predictions and before the onset of linear or rotational accelerations traditionally associated with the development of TBI.

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Sandia National Laboratories Advanced Simulation and Computing (ASC) : appraisal method for the implementation of the ASC software quality engineering practices: Version 1.0

Turgeon, Jennifer T.; Minana, Molly A.

This document provides a guide to the process of conducting software appraisals under the Sandia National Laboratories (SNL) ASC Program. The goal of this document is to describe a common methodology for planning, conducting, and reporting results of software appraisals thereby enabling: development of an objective baseline on implementation of the software quality engineering (SQE) practices identified in the ASC Software Quality Plan across the ASC Program; feedback from project teams on SQE opportunities for improvement; identification of strengths and opportunities for improvement for individual project teams; guidance to the ASC Program on the focus of future SQE activities Document contents include process descriptions, templates to promote consistent conduct of appraisals, and an explanation of the relationship of this procedure to the SNL ASC software program.

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Tape casting of magnesium oxide

Corral, Erica L.; Loehman, Ronald E.; Bencoe, Denise N.

A tape casting procedure for fabricating ceramic magnesium oxide tapes has been developed as a method to produce flat sheets of sintered MgO that are thin and porous. Thickness of single layer tapes is in the range of 200-400 {micro}m with corresponding surface roughness values in the range of 10-20 {micro}m as measured by laser profilometry. Development of the tape casting technique required optimization of pretreatment for the starting magnesium oxide (MgO) powder as well as a detailed study of the casting slurry preparation and subsequent heat treatments for sintering and final tape flattening. Milling time of the ceramic powder, plasticizer, and binder mixture was identified as a primary factor affecting surface morphology of the tapes. In general, longer milling times resulted in green tapes with a noticeably smoother surface. This work demonstrates that meticulous control of the entire tape casting operation is necessary to obtain high-quality MgO tapes.

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The application of high-speed digital image correlation

Proposed for publication in Journal of Strain Analysis.

Digital image correlation (DIC) is a method of using digital images to calculate two-dimensional displacement and deformation or for stereo systems three-dimensional shape, displacement, and deformation. While almost any imaging system can be used with DIC, there are some important challenges when working with the technique in high- and ultra-high-speed applications. This article discusses three of these challenges: camera sensor technology, camera frame rate, and camera motion mitigation. Potential solutions are treated via three demonstration experiments showing the successful application of high-speed DIC for dynamic events. The application and practice of DIC at high speeds, rather than the experimental results themselves, provide the main thrust of the discussion.

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Results 77076–77100 of 96,771
Results 77076–77100 of 96,771