Prediction of Experimental Methanol Decomposition Rates on Platinum from First Principles

A microkinetic model for methanol decomposition on platinum is presented. The model incorporates competitive decomposition pathways, beginning with both O–H and C–H bond scission in methanol, and uses results from density functional theory (DFT) calculations [Greeley and Mavrikakis, J. Am. Chem. Soc. 124 (2002) 7193, Greeley and Mavrikakis, J. Am. Chem. Soc. 126 (2004) 3910]. Results from reaction kinetics experiments show that the rate of H₂ production increases with increasing temperature and methanol concentration in the feed and is only nominally affected by the presence of CO or H₂ with methanol. The model, based on the values of binding energies, pre-exponential factors and activation energy barriers derived from first principles calculations, accurately predicts experimental reaction rates and orders. The model also gives insight into the most favorable reaction pathway, the rate-limiting step, the apparent activation energy, coverages, and the effects of pressure. It is found that the pathway beginning with the C–H bond scission (CH₃OH→H₂COH→HCOH→CO) is dominant compared with the path beginning with O–H bond scission. The cleavage of the first C–H bond in methanol is the rate-controlling step. The surface is highly poisoned by CO, whereas COH appears to be a spectator species.     

Interactive Simulation of Rigid Body Dynamics in Computer Graphics

Interactive rigid body simulation is an important part of many modern computer tools, which no authoring tool nor game engine can do without. Such high‐performance computer tools open up new possibilities for changing how designers, engineers, modelers and animators work with their design problems. This paper is a self contained state‐of‐the‐art report on the physics, the models, the numerical methods and the algorithms used in interactive rigid body simulation all of which have evolved and matured over the past 20 years. Furthermore, the paper communicates the mathematical and theoretical details in a pedagogical manner. This paper is not only a stake in the sand on what has been done, it also seeks to give the reader deeper insights to help guide their future research.     

Influence of Amorphous Grain Boundary Phases on the Superplastic Behavior of 3-mol%-Yttria-Stabilized Tetragonal Zirconia Polycrystals (3Y-TZP)

Amorphous silicate grain boundary phases of varying chemistry and amounts were added to 3Y-TZP in order to determine their influence on the superplastic behavior between 1200° and 1300°C and on the room-temperature mechanical properties. Strain rate enhancement at high temperatures was observed in 3Y-TZP containing a glassy grain boundary phase, even with as little as 0.1 wt% glass. Strain rate enhancement was greatest in 3Y-TZP with 5 wt% glass, but the room-temperature hardness, elastic modulus, and fracture toughness were degraded. The addition of glassy grain boundary phases did not significantly affect the stress exponent of 3Y-TZP, but did lower the activation energy for superplastic flow. Strain rate enhancement was highest in samples containing the grain boundary phase with the highest solubility for Y₂O₃ and ZrO₂, but the strain rate did not scale inversely with the viscosity of the silicate phases. Grain boundary sliding accommodated by diffusional creep controlled by an interface reaction is proposed as the mechanism for superplastic deformation in 3Y-TZP with and without glassy grain boundary phases.     

An industrial study of applying input space partitioning to test financial calculation engines

This paper presents results from an industrial study that applied input space partitioning and semi-automated requirements modeling to large-scale industrial software, specifically financial calculation engines. Calculation engines are used in financial service applications such as banking, mortgage, insurance, and trading to compute complex, multi-conditional formulas to make high risk financial decisions. They form the heart of financial applications, and can cause severe economic harm if incorrect. Controllability and observability of these calculation engines are low, so robust and sophisticated test methods are needed to ensure the results are valid. However, the industry norm is to use pure human-based, requirements-driven test design, usually with very little automation. The Federal Home Loan Mortgage Corporation (FHLMC), commonly known as Freddie Mac, concerned that these test design techniques may lead to ineffective and inefficient testing, partnered with a university to use high quality, sophisticated test design on several ongoing projects. The goal was to determine if such test design can be cost-effective on this type of critical software. In this study, input space partitioning, along with automation, were applied with the help of several special-purpose tools to validate the effectiveness of input space partitioning. Results showed that these techniques were far more effective (finding more software faults) and more efficient (requiring fewer tests and less labor), and the managers reported that the testing cycle was reduced from five human days to 0.5. This study convinced upper management to begin infusing this approach into other software development projects.     

MEMS陀螺仪在恶劣高温环境下提供准确的惯性检测

越来越多的应用需要从处于高温环境中的传感器收集数据。相比同等的分立式传感器,MEMS通常更小巧,功耗和成本都更低。此外,它们还可以在同样大小的半导体封装内集成信号调理电路。除了可以提供高精度倾斜(倾角)测量,还需要更加灵活和自由,以准确测量系统在严苛环境应用下的移动,在这些环境下,最终产品可能遭受冲击、振动和剧烈移动。这种类型的滥用会导致系统过度磨损和提前出现故障,由此产生高额的维护或停机成本。为了满足这一需求,开发了一款集成信号调理功能的高温MEMS陀螺仪,此传感器即使在冲击和振动环境下也能实现准确的角速率(转速)测量,且额定工作温度高达175℃。     

Microstructure and properties of TiB/Ti-6Al-4V coatings produced with laser treatments

TiB/Ti-6Al-4V metal-matrix composite (MMC) layers were produced on Ti-6Al-4V substrates by laser cladding. A TiB₂/Ti powder mixture was used as a precursor to obtain a dispersion of TiB needles in the Ti alloy matrix, with the aid of an exothermic reaction between TiB₂ and Ti. A eutectic microstructure was obtained that consisted of an extremely homogeneous dispersion of TiB eutectic needles in the Ti alloy matrix, having a volume fraction as high as 0.33. Also, an equilibrium-like microstructure was found, consisting of a dispersion of both primary and eutectic TiB needles inside the Ti alloy matrix. An analysis of the geometry of the layers was performed and proved successful in determining the percentage of B. Further, it correctly predicted the variation of atomic B content as a function of laser power. The relative wear resistance coefficient, defined as the wear coefficient of the uncoated matrix divided by that of coating, shows an improvement by a factor as high as 1500 for the eutectic microstructure. This paper was presented at the 2nd International Surface Engineering Congress sponsored by ASM International, on September 15–17, 2003, in Indianapolis, Indiana, and appeared on pp. 411–18 of the Proceedings.     

Comparison of two scaling approaches for the development of biomechanical multi-body human models

Dimensional scaling approaches are widely used to develop multi-body human models in injury biomechanics research. Given the limited experimental data for any particular anthropometry, a validated model can be scaled to different sizes to reflect the biological variance of population and used to characterize the human response. This paper compares two scaling approaches at the whole-body level: one is the conventional mass-based scaling approach which assumes geometric similarity; the other is the structure-based approach which assumes additional structural similarity by using idealized mechanical models to account for the specific anatomy and expected loading conditions. Given the use of exterior body dimensions and a uniform Young’s modulus, the two approaches showed close values of the scaling factors for most body regions, with 1.5 % difference on force scaling factors and 13.5 % difference on moment scaling factors, on average. One exception was on the thoracic modeling, with 19.3 % difference on the scaling factor of the deflection. Two 6-year-old child models were generated from a baseline adult model as application example and were evaluated using recent biomechanical data from cadaveric pediatric experiments. The scaled models predicted similar impact responses of the thorax and lower extremity, which were within the experimental corridors; and suggested further consideration of age-specific structural change of the pelvis. Towards improved scaling methods to develop biofidelic human models, this comparative analysis suggests further investigation on interior anatomical geometry and detailed biological material properties associated with the demographic range of the population.     

How to Trap the Network Intruder

Abstract

There is a level of sensitivity to almost all data, but what is most important — keeping sensitive data sensitive or guaranteeing the integrity of the data? When it comes to sensitivity or integrity, access control models have provided several options. Yet, wouldn't a combination of access control models provide a more desirable result than just settling for one? Is it possible to have a slice of data sensitivity with a dollop of data integrity? In finding the answer to this question it must be understood exactly what an access control model is and, in terms of sensitivity and integrity, which models provide the best security.     

Bright-field scanning confocal electron microscopy using a double aberration-corrected transmission electron microscope

Scanning confocal electron microscopy (SCEM) offers a mechanism for three-dimensional imaging of materials, which makes use of the reduced depth of field in an aberration-corrected transmission electron microscope. The simplest configuration of SCEM is the bright-field mode. In this paper we present experimental data and simulations showing the form of bright-field SCEM images. We show that the depth dependence of the three-dimensional image can be explained in terms of two-dimensional images formed in the detector plane. For a crystalline sample, this so-called probe image is shown to be similar to a conventional diffraction pattern. Experimental results and simulations show how the diffracted probes in this image are elongated in thicker crystals and the use of this elongation to estimate sample thickness is explored.     

(Approximate) Uncertain Skylines

Given a set of points with uncertain locations, we consider the problem of computing the probability of each point lying on the skyline, that is, the probability that it is not dominated by any other input point. If each point’s uncertainty is described as a probability distribution over a discrete set of locations, we improve the best known exact solution. We also suggest why we believe our solution might be optimal. Next, we describe simple, near-linear time approximation algorithms for computing the probability of each point lying on the skyline. In addition, some of our methods can be adapted to construct data structures that can efficiently determine the probability of a query point lying on the skyline.