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.     

An element-based displacement preconditioner for linear elasticity problems

Finite element analysis of problems in structural and geotechnical engineering results in linear systems where the unknowns are displacements and rotations at nodes. Although the solution of these systems can be carried out using either direct or iterative methods, in practice the matrices involved are usually very large and sparse (particularly for 3D problems) so an iterative approach is often advantageous in terms of both computational time and memory requirements. This memory saving can be further enhanced if the method used does not require assembly of the full coefficient matrix during the solution procedure. One disadvantage of iterative methods is the need to apply preconditioning to improve convergence. In this paper, we review a range of established element-based preconditioning methods for linear elastic problems and compare their performance with a new method based on preconditioning with element displacement components. This new method appears to offer a significant improvement in performance.     

Reliable eye-diagram analysis of data links via device macromodels

This paper addresses the impact of device macromodels on the accuracy of signal integrity and performance predictions for critical digital interconnecting systems. It exploits nonlinear parametric models for both single-ended and differential devices, including the effects of power supply fluctuations and receiver bit detection. The analysis demonstrates that the use of well-designed macromodels dramatically speeds up the simulation as well it preserves timing accuracy even for long bit sequences.     

PowerNap: an efficient power management scheme for mobile devices

We present PowerNap, an OS power management scheme, which can significantly improve the battery life of mobile devices. The key feature of PowerNap is the skipping of the periodic system timer ticks associated with the operating system. On an idle device, this modification increases the time between successive timer interrupts and enables us to put the processor/system into a more efficient low power state. This saves the energy consumed by workless timer interrupts and the excess energy consumed by the processor in less efficient low power states. PowerNap is tightly integrated with the kernel and is designed for optimal control of the latency and energy associated with transitioning in and out of the low power states. We describe an implementation of PowerNap and its impact on system software. Experiments with IBM's WatchPad verify the ability of PowerNap to extend battery life. An analytical model that quantifies the ability of the scheme to reduce power is also presented. The model is in good agreement with experimental results. We apply the model to small form-factor devices which use processors that have a PowerDown state. In such devices, PowerNap may extend battery life by more than 42 percent for small processor workloads and for background power levels below 10 mW.     

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.     

Beneficial effects of wettability altering surfactants in oil-wet fractured reservoirs

In fractured reservoirs, an effective matrix-fracture mass transfer is required for oil recovery. Surfactants have long been considered for oil recovery enhancement, mainly in terms of their ability to reduce oil–water interfacial tension. These surfactants are effective when the fractured formations are water-wet, where capillary imbibition of surfactants from the fracture into the matrix contributes to oil recovery. However, another beneficial aspect of surfactants, namely their ability to alter wettability, remains to be explored and exploited. Surfactants capable of altering wettability can be especially beneficial in oil-wet fractured formations, where the surfactant in the fracture diffuses into the matrix and alters the wettability, enabling imbibition of even more surfactant into the matrix. This sequential process of initial diffusion followed by imbibition continues well into the matrix yielding significant enhancements in oil recovery.In order to test this hypothesis of sequential diffusion–imbibition phenomenon, Dual-Drop Dual-Crystal (DDDC) contact angle experiments have been conducted using fractured Yates dolomite reservoir fluids, two types of surfactants (nonionic and anionic) and dolomite rock substrates. A new experimental procedure was developed in which crude oil equilibrated with reservoir brine has been exposed to surfactant to simulate the matrix-fracture interactions in fractured reservoirs. This procedure enables the measurements of dynamic contact angles and oil–water interfacial tensions, in addition to providing the visual observations of the dynamic behavior of crude oil trapped in the rock matrix as it encounters the diffusing surfactant from the fractures. Both the measurements and visual observations indicate wettability alterations of the matrix surface from oil-wet to less oil-wet or intermediate wet by the surfactants. Thus this study is of practical importance to oil-wet fractured formations where surfactant-induced wettability alterations can result in significant oil recovery enhancements. In addition, this study has also identified the need to include contact angle term in the dimensionless Bond number formulations for better quantitative interpretation of rock–fluids interactions.     

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.     

WWTP dynamic disturbance modelling--an essential module for long-term benchmarking development.

Intensive use of the benchmark simulation model No. 1 (BSM1), a protocol for objective comparison of the effectiveness of control strategies in biological nitrogen removal activated sludge plants, has also revealed a number of limitations. Preliminary definitions of the long-term benchmark simulation model No. 1 (BSM1_LT) and the benchmark simulation model No. 2 (BSM2) have been made to extend BSM1 for evaluation of process monitoring methods and plant-wide control strategies, respectively. Influent-related disturbances for BSM1_LT/BSM2 are to be generated with a model, and this paper provides a general overview of the modelling methods used. Typical influent dynamic phenomena generated with the BSM1_LT/BSM2 influent disturbance model, including diurnal, weekend, seasonal and holiday effects, as well as rainfall, are illustrated with simulation results. As a result of the work described in this paper, a proposed influent model/file has been released to the benchmark developers for evaluation purposes. Pending this evaluation, a final BSM1_LT/BSM2 influent disturbance model definition is foreseen. Preliminary simulations with dynamic influent data generated by the influent disturbance model indicate that default BSM1 activated sludge plant control strategies will need extensions for BSM1_LT/BSM2 to efficiently handle 1 year of influent dynamics.     

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.