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.     

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.     

Membrane separation of indigenous noroviruses from sewage sludge and treated wastewater.

In this study, feasibility of membrane separation for the removal of indigenous noroviruses (NVs) is evaluated. The indigenous NV gene was never detected from ultrafiltration (UF) permeates of sewage sludge and treated wastewater. Indigenous NV gene was also not detected from permeates of sewage sludge and treated wastewater by microfiltration (MF) with a pore size of 0.1 microm (MF0.1). Even though the pore size of MF (0.1 microm) was much larger than the diameter of virus particle (approximately 30-40nm), more than 4-log10 reduction value (LRV) at maximum was achieved by membrane separation with MF0.1. NV genes were often detected from permeates of sewage sludge and treated wastewater by MF with a pore size of 0.45 microm (MF0.45), although the maximum log10 reduction values were more than 3.59 for sewage sludge and more than 2.90 for treated wastewater. It is important to verify factors determining the removal efficiency of viruses with MF membranes.     

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.     

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.     

An inventory analysis of rural pollution loads in China.

Rural pollution has attracted increasing attention over the past decade for its important consequences on surface and groundwater quality. This is particularly so in China due to the wide and effective control of industrial and municipal wastewater discharges over the past decade. Based on the discussion of rural activities in China, this paper develops a new method of inventory analysis through the definition of elementary unit (EU). This inventory analysis approach is then applied to estimate the total rural pollution loads of COD, TN and TP, as well as their spatial distributions in China. Further analysis is also conducted to investigate the correlations between rural pollution loads and agricultural production outputs, as well as population. It is found that China's agriculture is developing largely at the cost of environment quality, and a high population, as well as the increasing demand for agricultural products, is one of the dominant driving forces. The constructed EKC, which describes the relationship between rural pollution loads and agricultural income, also reveals that current agricultural development in China is mostly far from de-locked from the environmental problem.     

The Applied Mathematics and Computer Science Schism

Isolating applied mathematics from computer science harms the profession and those who depend on it.     

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.