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.     

On the credibility of manet simulations

Simulation is useful for evaluating protocol performance and operation. However, the lack of rigor with which it's applied threatens the credibility of the published research within the manet research community. Mobile ad hoc networks (manets) allow rapid deployment because they don't depend on a fixed infrastructure. Manet nodes can participate as the source, the destination, or an intermediate router. This flexibility is attractive for military applications, disaster-response situations, and academic environments where fixed net working infrastructures might not be available.     

On-line estimation of kinetic parameters in anaerobic digestion using observer-based estimators and multiwavelength fluorometry.

Observer-based estimators (OBE) were used for estimation of state variables and kinetic parameters in an anaerobic digestion (AD) process. A simplified first-order model with time-varying kinetic parameters was used to design an OBE for kinetic parameter estimation. This approach was validated on a laboratory-scale anaerobic reactor equipped with a multiwavelength fluorometer for on-line measurements of COD and VFA concentrations in the reactor effluent. The proposed estimators provide continuous adjustment of kinetic parameters and can be used for predictions of state variables between samples acquisition and during sensor failure.     

Identification of the adverse effect of nitrate on the phosphate release rate and improvement of EBPR process models.

The adverse effect of nitrate on the phosphate release rate in the anaerobic phase was observed and was hardly explainable with conventional EBPR process models. Four possible mechanisms were proposed including substrate competition, reduced fermentation, parallel reaction and sequential reaction. Batch experiments were designed and conducted to identify the dominant mechanism. Results showed that the sequential reaction was the only possible mechanism where only denitrification occurred if any nitrate existed in the anaerobic phase. Then the phosphate release following after the nitrate was completely removed. Nitrate inhibition effect was added into the PHA storage rate to incorporate the sequential reaction in the conventional ASM3 plus EAWAG bio-P module (ASM3 + P). Nitrate inhibition coefficient, K(I,NO,PAO) was found to be as low as 0.05 mg/L. This correlated well with experimental observation where no also meant that the anaerobic compartment of a continuous flow reactor could be seriously affected by the residual nitrate contained in the sludge recycle flow. This phenomenon caused overestimation of the phosphate uptake rate and consequently underestimation of PO4(3-) -P concentration. This problem was resolved by incorporation of a nitrate inhibition term in the ASM3 + P for more accurate simulation of the EBPR process.     

Vacuum degassing of chromium-nickel-molybdenum steel at the Magnitogorsk Metallurgical Combine

The Magnitogorsk Metallurgical Combine has conducted a study of the effect of technological factors on the hydrogen content of chromium-nickel-molybdenum steel after vacuum degassing. It was established that the most important factor is the hydrogen content of the steel before the degassing operation. The study also determined the effects of the circulation coefficient, the duration of the degassing operation, and the vacuum used in the treatment. __________ Translated from Metallurg, No. 7, pp. 68–69, July, 2006.     

Comprehensive heat exchange model for a semiconductor laser diode

By measuring the total energy flow from an optical device, we can develop new design strategies for thermal stabilization. Here we present a comprehensive model for heat exchange between a semiconductor laser diode and its environment that includes the mechanisms of conduction, convection, and radiation. We perform quantitative measurements of these processes for several devices, deriving parameters such as a laser's heat transfer coefficient, and then demonstrate the feasibility of thermal probing for the nondestructive wafer-scale characterization of optical devices.     

Experimental studies of the bond response of three-wire strands and some influencing parameters

The bond behavior of prestressing strands is of great importance for the capacity of precast prestressed concrete structures. In the present study, the bond behavior of three-wire strands, and some influencing parameters, were examined by means of steel encased pull-through and push-in tests. The three mechanisms: adhesion, friction and other mechanical actions were found to be present at the strand-concrete interface at different slip values. The results from the experiments showed that the micro roughness of the strand surface strongly affected the initial bond response of the strand, that is the adhesion in the interface. The maximum bond capacity of indented three-wire strands was found to be directly connected to the geometric properties of the strand indents. The influence of the concrete strength on the bond capacity of the strand was hard to interpret. However, the density of the concrete matrix was found to be a better parameter for determine the influence of the concrete rather than the compressive strength.     

Understanding silica-supported metal catalysts: Pd/silica as a case study

Supported metal catalysts, particularly noble metals supported on SiO₂, have attracted considerable attention due to the importance of the silica–metal interface in heterogeneous catalysis and in electronic device fabrication. Several important issues, e.g., the stability of the metal–oxide interface at working temperatures and pressures, are not well-understood. In this review, the present status of our understanding of the metal–silica interface is reviewed. Recent results of model studies in our laboratories on Pd/SiO₂/Mo(1 1 2) using LEED, AES and STM are reported. In this work, epitaxial, ultrathin, well-ordered SiO₂ films were grown on a Mo(1 1 2) substrate to circumvent complications that frequently arise from the silica–silicon interface present in silica thin films grown on silicon.