An extensively modified version of MolScript that includes greatly enhanced coloring capabilities

Owing to its flexibility, MolScript has become one of the most widely used programs for generating publication-quality molecular graphics. Integration with the Raster3D package, to allow the production of photorealistic rendered images, has increased its popularity still further. However, this intensive use has shown the need for enhancement of some areas of the program, especially for controlling the coloring of atoms, bonds, and molecules. This work describes a heavily modified version of MolScript that has added syntax for describing complicated coloring schemes and also has new graphics commands. Enhancements include drawing split-bond ball-and-stick models, smoothly varying the color of molecules (color ramping), abrupt color changes within secondary structural units, and the creation of dashed bonds. Making use of these added features is simple because all MolScript syntax is still supported and one typically needs only to add a few control commands. The final section of this article suggests some uses for this modified MolScript and provides illustrative examples.     

A New Criteria Decision Applied on the Primary Synchronization in the DS-WCDMA Interface of the UMTS System

In DS-WCDMA mobile systems such the UMTS, asynchronous cell site operation,assigning different long spreading code to each cell, yields the advantageof flexible system deployment. We can design an indoor system basedon an outdoor one. However, in general, much longer search time isrequired in asynchronous operation than in synchronous. This paperproposes three techniques to take decisions about synchronizationbased on observation of correlated signals. Classical decision criterialike maximum and threshold criterion are presented. A new decisioncriteria that we call Threshold&Max combined decision criteriais analyzed. The results of this new introduced technique is comparedwith the classical ones.     

Mechanical and microstructural investigations of nitrided Fe-Cr layers

Nano-indentation measurements were carried out on nitrided Fe-Cr alloys (1 and 3 wt% Cr) in order to determine local micro-mechanical properties. The method recently developed on nitrided 32CrMoV13 steel was applied to the Fe-Cr alloys. Evolution of micro-yield stress through the nitrided layer was correlated to microstructural parameters (volume fraction of CrN precipitates, diameter of precipitates, etc.) investigated and statistically analyzed by transmission electron microscopy (TEM). The results show that the mechanical behavior of the nitrided layer for both alloys studied can be described using the Orowan model of precipitation strengthening.     

Ionization of Acetylacetone in Me2SO—Water Mixtures. Reactivity—Selectivity Principle or Principle of Imperfect Synchronization?

Rate constants for the reversible deprotonation of acetylacetone were measured in carboxylate and amine buffers in water and in 50%, 90% and 95% Me₂SO at 20°C. The Brønsted plot for the carboxylate ions is curved in the Me₂SO—water mixtures, but straight in water. The curvature is in the direction predicted by the Reactivity—Selectivity Principle (RSP). However, the Brønsted plot for the reaction with primary amines is straight in all solvents. This suggests that the curvature observerd with the carboxylate ions is caused by loss of solvation of the base; this loss of solvation is ahead of bond formation in the transition state rather than being a manifestation of the RSP. (Note that all Brønsted plots are based on pK_a values measured in the respective solvents.) The intrinsic rate constant (k₀) for proton transfer increases with the addition of Me₂SO, and more so with the carboxylate buffers than with the amines. This increase in k₀ is attributed to delayed solvation of the developing enolate ion in the transition state; with the carboxylate buffers, an additional factor is the early loss of solvation of the base. The various solvation effects observed in this study can all be understood in the context of the Principle of Imperfect Synchronization (PIS).     

Subcontinuations

Continuations have proven to be useful for implementing a variety of control structures, including exception handling facilities and breadth-first searching algorithms. However, traditional continuations are not useful in the presence of concurrency, because the notion of the rest of the computation represented by a continuation does not in general make sense. Traditional continuations can also be difficult to use in nonconcurrent settings, since their global nature is sometimes problematic. This article presents a new type of continuation, called asubcontinuation. Just as a traditional continuation represents the rest of a computation ¿from a given point in the computation, a subcontinuation represents the rest of asubcomputation ¿from a given point in the subcomputation. Subcontinuations may be used to control tree-structured concurrency by allowing nonlocal exits to arbitrary points in a process tree and allowing the capture of a subtree of a computation as a composable continuation for later use. In the absence of concurrency the localized control achievable with subcontinuations makes them more useful than traditional continuations.     

Influence of the counter-ion on the effective charge of polyacrylic acid in dilute condition

Osmotic pressure measurements were satisfactorily used to compute the effective charge of poly(acrylic) acid (PAA) at different pHs and with different monovalent and divalent counterions. This experimental method is sensitive to the osmotically active species (polymer and counterions). After correction for the polymer contribution to the total osmotic pressure (solvency and excluded volume), the remaining pressure can be attributed to the polyelectrolyte counterions and processed with Donnan and equation of state in order to compute the effective charge number per polymeric chain (Z^eff). The behavior of Z^eff against the chain concentration and pH was investigated after neutralization of PAA with LiOH, NaOH, and TMAOH. The results clearly indicate that the nature of the monovalent counterion has no effect on Z^eff leading to the conclusion that the interaction between monovalent counterions and the acrylate functionality is purely electrostatic in agreement with conductimetric and potentiometric results reported in the literature. The behavior of Z^eff against the degree of ionization of the polymer and its concentration is also in good agreement with the theoretical expectations of the theory of ionic condensation. Osmotic measurements were also used in order to understand the influence of divalent cations (Mg²⁺, Ca²⁺, Ba²⁺) on Z^eff of the sodium salt of PAA at pH 9 and at different divalent/acrylate molar ratio. All the divalent cations depress Z^eff each of one at different degrees, confirming a specific divalent/polymer interaction. The energy of hydration of cations can explain most of the observed results with divalents.     

Phase Equilibria in the Na2O-Cs2O-SiO2 System

The Na₂O-Cs2O-SiO₂ system has been investigated by means of a new differential thermal analysis apparatus. Two compounds have been observed for the first time in the metasilicate and disilicate joins. The CsNaSi₂O₅ disilicate melts congruently at 1217 K and the peritectic fusion of the CsNaSiO₃ metasilicate occurs at 1120 K.     

The evolution of the sleep science literature over 30 years: A bibliometric analysis

During the 1974–2004 period, the sleep literature had quadrupled (2384 publications in 1974, and 9721 in 2004) while overall scientific productivity had only doubled. The set of the seven most productive countries (USA, Japan, United Kingdom, Germany, France, Canada and Italy) in sleep research, and the geographical region distribution remained stable over the three decades. On the other hand several indicators appeared in the sleep research literature during the 1990s: the increasing productivity of sleep researchers; the growing number of countries publishing on sleep; the continuous creation of sleep-focused journals; the scattering of sleep publication among increasingly more scientific journals; the turnover among the leading journals; and the emergence of new entities such as China, Turkey, and the European Union.