Atomistic simulations of grain boundary migration in copper

While the motion of twist boundaries can be readily studied by atomistic simulations with molecular dynamics (MD) under the action of an elastic driving force, the approach fails for tilt boundaries. This is due to the interaction of the elastic stress with the grain boundary (GB) structure, which causes plastic strain by GB sliding. A novel concept, the orientation correlated driving force, is introduced to circumvent this problem. It is shown that this concept can be successfully applied to the study of the migration of tilt boundaries. The migration behavior of several twist and tilt GBs was investigated. The transition from low-to high-angle boundaries can be captured, and a structural transition of tilt boundaries was found at high temperatures, which also affected the migration behavior. The results compare well with experimental results of the motion high-angle boundaries, but for low-angle boundaries, the agreement is poor. This article is based on a presentation made in the “Hillert Symposium on Thermodynamics & Kinetics of Migrating Interfaces in Steels and Other Complex Alloys,” December 2–3, 2004, organized by The Royal Institute of Technology in Stockholm, Sweden.     

Co-digestion of ruminal content and blood from slaughterhouse industries: influence of solid concentration and ammonium generation.

At the present time, organic solid wastes from industries and agricultural activities are considered to be promising substrates for biogas production via anaerobic digestion. Moreover solids stabilisation is required before reutilization or disposal. Slaughterhouses are among the most important industries in Uruguay and produce 150,000 tons of ruminal content (RC) and 30,000 tons of blood per year. In order to determine the influence of the solids and blood contents, the ammonia inhibition and the inoculum adaptation co-digestion batch tests were performed. A set of experiences with TS concentration of 2.5%, 5% and 7.5% and different ratios of RC/blood were carried out using an inoculum from an UASB reactor. In all experiences fast blood hydrolisation was observed. A higher methane production was detected in the experiences with higher TS content. However, the fraction of solids degradation was lower in these experiences. A plateau in the biogas production was found. The free ammonia level, which was above the reported inhibitory levels, could explain this behaviour. After the inhibition period the biogas production restarted probably due to the biomass acclimatisation to the ammonia. In order to determine the inoculum adaptation a new experiment was performed. The inoculum used was the sludge coming from the first set of experiences. Based upon batch tests a 3.5 m3 pilot reactor was designed and started up. Ammonia inhibition was avoided by the start-up strategy and in two weeks the biogas production was 3.5 m3/d. The VS stabilisation with a solid retention time of 20 days was of 43%. The pilot reactor working at steady state had a TS concentration of 3-4% with a ratio of RC/blood of 10:1 at the entrance.     

软交换与3G网络互通关键技术分析

就软交换网络和WCDMAR4网络互通的关键技术进行了分析和探讨，并借此提出了对互通节点的技术要求。     

深层及非生物成烃的催化机制

讨论了非生物成因烃的可能生成机制。通过对比分析,探讨了在地质条件下碳、氢经历费-托合成和由过渡金属催化产生烃的可能机制。     

Design of a retention tank: comparison of stormwater quality models with various levels of complexity.

Stormwater quality simulation models are useful tools for the design and management of sewer systems. Modelling results are highly sensitive to experimental data used for calibration. This sensitivity is examined for three modelling approaches of various complexities (site mean concentration approach, event mean concentration approach and build-up, washoff and transport modelling approach) applied to a typical case study (design of a dry detention tank), accounting for the variability of calibration data and their effect on simulation results. Calibrated models with different calibration data sets were used to simulate 3 years of rainfall with different retention tank specific volumes. Annual pollutant load interception efficiencies were determined. Simulations results revealed (i) that there is no advantage in using the EMC model compared to the SMC model and (ii) that the BWT model resulted in higher design ratios than those given by the SMC/hydraulic approach. For both EMC and BWT models, using an increasing number n of events for calibration leads to narrower confidence intervals for the design ratios. It is crucial for design ratios to account for successive storm events in chronological order and to account for the maximum allowable flow to be transferred to the downstream WWTP.     

Encapsulation and Ostwald Ripening of Au and Au–Cl Complex Nanostructures in Silica Shells

We report a general template strategy for rational fabrication of a new class of nanostructured materials consisting of multicore shell particles. Our approach is demonstrated by encapsulating Au or Pt nanoparticles in silica shells. Other superstructures of these hollow shells, like dimers, trimers, and tetramers can also be formed by nanoparticle‐mediated self‐assembly. We have also used the as‐prepared multicore Au–silica hollow particles to perform the first studies of Ostwald ripening in confined microspace, in which chloride was found to be an efficient mediating ligand. After treatment with aqua regia, Au–Cl complex is formed inside the shell, and is found to be very active under in situ transmission electron microscopy observations while confined in a microcell. This aspect of the work is expected to motivate further in situ studies of confined crystal growth.     

Robust nonlinear feedback–feedforward control of a coupled kinetic Monte Carlo–finite difference simulation

Robust nonlinear feedforward–feedback controllers are designed for a multiscale system that dynamically couples kinetic Monte Carlo (KMC) and finite difference (FD) simulation codes. The coupled codes simulate the copper electrodeposition process for manufacturing on-chip copper interconnects in electronic devices. The control objective is to regulate the current density subject to the condition that the steady-state fluctuation of the overpotential remains bounded within ±0.01 V. The controller designs incorporate a low-order stochastic model that captures the input–output behavior of the coupled KMC–FD code. The controllers achieve the objectives and the closed-loop responses implemented on the low-order model and the coupled KMC–FD code match well within stochastic variations. The nonlinear feedforward control reduces the rise time of the controller response while the feedback control ensures robustness in the presence of model uncertainty.     

The effect of grain size, strain rate, and temperature on the mechanical behavior of commercial purity aluminum

Commercial purity aluminum AA1050 was subjected to equal channel angular extrusion (ECAE) that resulted in an ultrafine-grained (UFG) microstructure with an as-received grain size of 0.35 μm. This UFG material was then annealed to obtain microstructures with grain sizes ranging from 0.47 to 20 μm. Specimens were compressed at quasi-static, intermediate, and dynamic strain rates at temperatures of 77 and 298 K. The mechanical properties were found to vary significantly with grain size, strain rate, and temperature. Yield stress was found to increase with decreasing grain size, decreasing temperature, and increasing strain rate. The work hardening rate was seen to increase with increasing grain size, decreasing temperature, and increasing strain rate. The influence of strain rate and temperature is most significant in the smallest grain size specimens. The rate of work hardening is also influenced by strain rate, temperature, and grain size with negative rates of work hardening observed at 298 K and quasi-static strain rates in the smallest grain sizes and increasing rates of work hardening with increasing loading rate and grain size. Work hardening behavior is correlated with the substructural evolution of these specimens.