A Born scatterer in an acoustical waveguide

Scattering from a Born inhomogeneity in a homogeneous, acoustical waveguide is considered and results compared to the corresponding scattering in a homogeneous, unbounded medium. It is found that the Ewald sphere in the unbounded medium case is replaced by a Ewald "strip" in a waveguide, the strip consisting of many individual Ewald spheres embedded in a ball the radius of which is twice that of an individual sphere. The physics behind the Ewald strip is discussed along with the implications of waveguide Born data.     

Stress in polycrystalline GaN films prepared by r.f sputtering

Undoped, Be-doped and Si-doped polycrystalline GaN films were deposited by R.F. sputtering onto fused silica substrates. The films were deposited at various deposition temperatures ranging from 300 K to 623 K and characterized by optical measurements while the microstructural information was obtained from SEM and XRD studies. The compositional study for the GaN film was carried out using SIMS. Residual stresses in these films were evaluated from the band tail of the absorption spectra as well as from direct measurements of hardness by commercially available depth sensing indentometer. It was observed that undoped GaN films had the highest hardness followed by that for Be-doped and Si-doped films. The values of hardness obtained form the above optical measurement tallied quite well with those obtained from direct indentation measurement.     

Scheduling and control,performance measures and discrete event simulation

There are a growing number of finite capacity scheduling tools which are in use and available to industry. To be fully effective, a scheduling system needs to be incorporated within a control methodology which enables shop-floor performance to be analysed and, when necessary, corrective actions to be formulated. Manufacturing system performance, however, is not only dependent upon short-term planning decisions, but is also constrained by the capability for which it is designed. Hence, any control methodology should be based on a consistent set of performance measures and well defined procedures which help to integrate decision making at all levels in the order fulfilment process. The paper examines the distinctive roles of process optimisation and process control in the decision hierarchy; it classifies a set of measures of performance and other system variables according to the functions they serve in manufacturing control, and suggests a hierarchical process control methodology. The role of discrete event simulation techniques in linking decisions on manufacturing system design and production planning/control is also discussed.     

On further application of r as a metric for validation of QSAR models

Validation is a crucial aspect for quantitative structure–activity relationship (QSAR) model development. External validation is considered, in general, as the most conclusive proof of predictive capacity of a QSAR model. In the absence of truly external data set, external validation is usually performed on test set compounds, which are members of the original data set but not used in model development exercise. In the case of small data sets, QSAR researchers experience problem in model development due to the fact that the developed models may be less reliable on account of the small number of training set compounds and such models may also show poor external predictability because the models may not have captured all necessary features required for the particular structure–activity relationships. The present paper attempts to show that ‘true r_(LOO)’ statistic calculated based on the model derived from the undivided data set with application of variable selection strategy at each cycle of leave‐one‐out (LOO) validation may reflect external validation characteristics of the developed model thus obviating the requirement of splitting of the data set into training and test sets. This approach may be helpful in the case of small data sets as it uses all available data for model development and validation thus making the resulting model more reliable. Copyright © 2009 John Wiley & Sons, Ltd.     

A genetic algorithm for the structural optimization of Morse clusters

This article describes the application of a genetic algorithm for the structural optimization of 19–50-atom clusters bound by medium-range and short-range Morse pair potentials. The GA is found to be efficient and reliable for finding the geometries corresponding to the previously published global minima [Doye JPK, Wales DJ (1997) J Chem Soc Faraday Trans 93: 4233]. Using the genetic algorithm, only a relatively small number of energy evaluations and minimizations are required to find the global minima. By contrast, a simple random search algorithm often cannot find the global minima of the larger clusters, even after many thousands of searches. Received: 27 October 1999 / Accepted: 7 December 1999 / Published online: 19 April 2000     

Ligand-free nickel catalyzed perfluoroalkylation of arenes and heteroarenes

We describe a “ligand-free” Ni-catalyzed perfluoroalkylation of heteroarenes to produce a diverse array of trfiluoromethyl, pentafluoroethyl and heptafluoropropyl adducts. Catalysis proceeds at room temperature via a radical pathway. The catalytic protocol is distinguished by its simplicity, and its wide scope demonstrates the potential in the late-stage functionalization of drug analogues and peptides.

A ligand-free, room temperature, Ni-catalyzed perfluoroalkylation of heteroarenes produced a diverse array of polyfluorinated adducts; potential in the late-stage functionalization of drugs and peptides is also demonstrated.     

Synthesis of N-alkyl substituted bioactive indolocarbazoles related to Gö6976

The syntheses of new nitrile and amide analogues of 7-keto Gö6976 are described. The amide analogue 22 was formed via the condensation with a new functionalized indoleacetic acid derivative 25 to overcome the solubility problem during the coupling reaction.     

Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane

Atomistic molecular dynamics simulations have been performed on heptyl phosphonic acid (HPA) to understand the dynamic hydrogen bonding network in the liquid phase. HPA is a phosphonic-acid functionalized alkane (heptane) and a model compound for one of the promising polymers for high temperature (>100 degrees C) fuel cell polymer electrolyte membranes. For the simulation, a force field for this molecule has been generated with the help of quantum chemical calculations and optimized by simplex algorithm. The force field has been validated against experimentally measured properties, for example, density and self-diffusion constant. From molecular dynamics simulations conducted at different temperatures, we have confirmed the hypothesis of dynamic hydrogen bond network formation in this material.     

A Spirocyclohexyl Nitroxide Amino Acid Spin Label for Pulsed EPR Spectroscopy Distance Measurements

Site‐directed spin labeling and EPR spectroscopy offer accurate, sensitive tools for the characterization of structure and function of macromolecules and their assemblies. A new rigid spin label, spirocyclohexyl nitroxide α‐amino acid and its N‐(9‐fluorenylmethoxycarbonyl) derivative, have been synthesized, which exhibit slow enough spin‐echo dephasing to permit accurate distance measurements by pulsed EPR spectroscopy at temperatures up to 125 K in 1:1 water/glycerol and at higher temperatures in matrices with higher glass transition temperatures. Distance measurements in the liquid nitrogen temperature range are less expensive than those that require liquid helium, which will greatly facilitate applications of pulsed EPR spectroscopy to the study of structure and conformation of peptides and proteins.