A soft collision detection algorithm for simple Brownian dynamics

We describe a collision detection algorithm for spherical bodies that performs a minimal amount of computation consistent with maintaining reasonable steric exclusion. The algorithm was tested using populations of bodies that move randomly without inertia, simulating Brownian-like motion. Simulations were tested using populations of different size, up to 100,000 bodies, at different densities. The algorithm is linear in time and memory with the number of bodies and would be suitable for the simulation of ‘soft’ objects, such as cells.     

A versatile Monte Carlo package for computation of efficiencies of Si(Li), SDD and Ge detectors

Currently, most detector efficiency calculations for X‐ray detectors assume that the source is a point source on the axis of symmetry of the detector, but this is not always accurate. We have devised a Monte Carlo program to simulate photon transport in Si(Li), SDD and planar Ge detectors that natively handles finite, tilted and off‐axis sources. Although electron transport is not handled at this stage, photon transport is completely handled, including absorption from filters and multiple scattering in the detector crystal. The K escape peak is handled for both silicon and germanium detectors, and the L escape peak is also handled for germanium detectors. Our efficiency results compare very well with previous work when idealized systems are simulated, and the effect of a non‐idealized system is presented. Escape peak intensity ratios are given for both silicon detectors (K peak only) and germanium detectors (K and L peaks), and the results for the K escape peaks agree well with previous work. Results are presented for a recent annular detector system, which is a good example of systems that are poorly handled under previous efficiency calculations. Copyright © 2010 John Wiley & Sons, Ltd.     

Using combined forecasts with changing weights for electricity demand profiling

Day-ahead half-hourly demand forecasts are required for scheduling and for calculating the daily electricity pool price. One approach predicts turning points on the demand curve and then produces half-hourly forecasts by a heuristic procedure, called profiling, which is based on a past demand curve. This paper investigates possible profiling improvements. Using a cubic smoothing spline in the heuristic leads to a slight improvement. Often, several past curves could reasonably be used in the profiling method. Consequently, there are often several demand curve forecasts available. Switching and smooth transition forecast combination models are considered. These models enable the combining weights to vary across the 48 half-hours, which is appealing as different forecasts may be more suitable for different periods. Several criteria are used to control the changing weights, including weather, and the methodology is extended to the case of more than two forecasts. Empirical analysis gives encouraging results.     

An Improved Procedure for the Conversion of Carbonyl Compounds to α,β-Unsaturated Carboxylic Acids

The two carbon homologation of aldehydes and ketones to give α,β-unsaturated carboxylic acids is often carried out via the corresponding ester using metallated phosphonate reagents² (1) (Equation I). When alkyl esters (la) are employed problems are sometimes encountered in the hydrolysis step due to acid or base sensitivity but these problems can be overcome using the silyl ester (lb)³.     

Quantifiable correlation of ToF-SIMS and XPS data from polymer surfaces with controlled amino acid and peptide content

Peptide-coated surfaces are widely employed in biomaterial design, but quantifiable correlation between surface composition and biological response is challenging due to, for example, instrumental limitations, a lack of suitable model surfaces or limitations in quantitatively correlating data from different surface analytical techniques. Here, we first establish a reference material that allows control over amino acid content. Reversible addition-fragmentation chain-transfer (RAFT) polymerisation is used to prepare a copolymer containing alkyne and furan units with well-defined chain length and composition. Huisgen Cu(I)-catalysed azide-alkyne cycloaddition reaction is used to attach the model azido-polyethyleneglycol-amide-modified pentafluoro-l -phenylalanine to the polymer. Different compositional ratios of the polymer provide a surface with varying amino acid content that is analysed by X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Nitrogen-related signals are compared with fluorine signals from both techniques. Fluorine and nitrogen signals from both techniques are found to be related to the copolymer compositions, but the homopolymer data deviate from this trend. The approach is then translated to a heparin-binding peptide that supports cell adhesion. Human embryonic stem cells cultured on copolymer surfaces presenting different amounts of heparin-binding peptide show strong cell growth while maintaining pluripotency after 72 h of culture. The early cell adhesion at 24 h can be correlated to the logarithm of the normalised CH₄N⁺ ion intensity from ToF-SIMS data, which is established as a suitable and generalisable marker ion for amino acids and peptides. This work contributes to the ability to use ToF-SIMS in a more quantitative manner for the analysis of amino acid and peptide surfaces.