Geological applications of simplex optimization

A FORTRAN program is described which translates elemental oxide data for a particular rock into a component set representation. This program is based on the simplex algorithm. To use the program, a component set for the rock of interest is selected and a response function is defined. This function is minimized according to the rules of the algorithm, and the coordinates of the minimum describe the fraction of each component in the rock. The algorithm is described and illustrated and new applications of it are presented. The advantages of simplex compared to least-squares and linear-programming approaches are discussed.     

Involvement of growth factors in thymic involution

The thymus undergoes an age-dependent degenerative process which is mainly characterized by a progressive loss of lymphoid tissue. Thymic involution is particularly important in relation to immunosenescence and its various associated diseases; this fact has prompted many studies aimed at understanding the causes and mechanisms of thymic degeneration which may, ultimately, lead to the possibility of manipulating it. In this sense, one of the aspects which has deserved most attention is the thymic microenvironment, and more precisely, the many growth factors to which the cells present in the organ are exposed. Thus, the levels of several of such factors have been reported to undergo age-dependent changes in the thymus, which may point at an influence on the regression of the organ. In this article we consider which growth factors and growth factor receptors occur in the vertebrate thymus. Then, focusing on those whose influences are better documented, i.e., neurotrophins, cytokines and IGFs, we discuss their potential role in the organ and the possibility of their being involved in thymic involution.     

Discovering stages in web navigation for problem-oriented navigation support

Users of web sites often do not know exactly which information they are looking for nor what the site has to offer. The purpose of their interaction is not only to fulfill but also to articulate their information needs. In these cases users need to pass through a series of pages before they can use the information that will eventually answer their questions. Current systems that support navigation predict which pages are interesting for the users on the basis of commonalities in the contents or the usage of the pages. They do not take into account the order in which the pages must be visited. In this paper we propose a method to automatically divide the pages of a web site on the basis of user logs into sets of pages that correspond to navigation stages. The method searches for an optimal number of stages and assigns each page to a stage. The stages can be used in combination with the pages’ topics to give better recommendations or to structure or adapt the site. The resulting navigation structures guide the users step by step through the site providing pages that do not only match the topic of the user’s search, but also the current stage of the navigation process.     

Effective parameter study for the facile and controlled growth of silver molybdate nano/micro rods

Controlled growth of nano/micro structures by controlling the effective parameters is the basic requirement for the application point of view in various areas. Here we report the facile growth of silver molybdate nano/micro rods by mixing the solution of silver nitrate and ammonium molybdate at ambient condition followed by hydrothermal treatment at various temperatures for 12 h. To achieve the goal for the synthesis of long, high yield and homogeneous nanorods various effective parameters have been studied to set the most effective conditions for the growth. Among possible effective parameters first the temperature of the furnace was set by warring the temperature and then at the set temperature the concentration of reactants (NH₄)₆Mo₇O₂₄ and silver nitrate are varied respect to each other. The pH and temperature values were monitored during the mixing of the reactants. Structural/microstructural characterization revealed the optimum condition of 150°C of the furnace and the concentration of (NH₄)₆Mo₇O₂₄ and silver nitrate as described in various tables.     

Potential Energetic Plasticizers on the Basis of 2,2‐Dinitropropane‐1,3‐diol and 2,2‐Bis(azidomethyl)propane‐1,3‐diol

Different carboxylic acid derivatives of 2,2‐dinitropropane‐1,3‐diol (DNPD) and 2,2‐bis(azidomethyl)propane‐1,3‐diol (BAMP) were synthesized to investigate their suitability as energetic plasticizers. The syntheses were carried out using acyl chlorides of acetic, propionic, and butyric acid. The obtained products were characterized by elemental analysis, NMR, and IR spectroscopy. The energetic properties of the synthesized compounds were calculated on the basis of the computed heats of formation at the CBS‐4M level of theory using the EXPLO5 version 6.02 computer code. Investigations of physical stabilities were carried out using BAM drop hammer and friction tester. Low and high temperature behavior was determined by differential scanning calorimetry (DSC). The energetic and physical properties of the synthesized compounds were compared to the literature known energetic plasticizers N‐butyl nitratoethylnitramine (BuNENA) and diethylene glycol bis(azidoacetate) ester (DEGBAA). For analyzing the plasticizing abilities, mixtures of glycidyl azide polymer (GAP) and poly(3‐nitratomethyl‐3‐methyloxetan) (polyNIMMO) were prepared with both propionyl based compounds in different ratios and investigated regarding their glass transition temperatures and viscosity. Both compounds showed plasticizing effects in the range of BuNENA.     

A liquid-liquid extractor model based on UNIFAC

A steady state liquid-liquid extractor model using the UNIFAC group contribution method for phase equilibria has been developed. A heuristic method, which limits the number of stage calculations per iteration to a low number is used, according to the residuals calculated in the previous iteration, the method either selects or rejects a stage for the calculations. With this approach, the same accuracy in results have been obtained at about half the computing time with respect to without use of heuristic method. The model has been applied to simulate staged extractors as well as continuous extractors (plate columns). The model is based on a very robust flash calculation routine and on a versatile package (UNIFAC) for the prediction of thermodynamic properties.     

Phase Equilibria in the Mg – Al – Ca System (Region 50-100 mass% Mg)

Phase equilibria in the ternary system Mg – Al – Ca in the composition range 50-100 mass% Mg were studied by the methods of differential thermal, xray diffraction, electron-probe and microscopic analysis. The projection of the liquidus surface on the concentration triangle, isothermal section at 150°C and polythermal sections at 4.5, 8.5, and 16 mass% Al were constructed. It was determined that additions of Al and Ca decrease the liquidus temperature of magnesium alloys (from 650 to 438°C). It is shown that the three-phase region + 2Ca> + 17Al₁₂> exists at 150°C with the corresponding two-phase fields. The temperature dependence of the homogeneity range of the Mgbased solid solution was determined, and also the temperatures of the phase transformations which occur in the investigated range of compositions in the system.     

Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors

Small‐molecule organic semiconductors are used in a wide spectrum of applications, ranging from organic light emitting diodes to organic photovoltaics. However, the low carrier mobility severely limits their potential, e.g., for large area devices. A number of factors determine mobility, such as molecular packing, electronic structure, dipole moment, and polarizability. Presently, quantitative ab initio models to assess the influence of these molecule‐dependent properties are lacking. Here, a multiscale model is presented, which provides an accurate prediction of experimental data over ten orders of magnitude in mobility, and allows for the decomposition of the carrier mobility into molecule‐specific quantities. Molecule‐specific quantitative measures are provided how two single molecule properties, the dependence of the orbital energy on conformation, and the dipole‐induced polarization determine mobility for hole‐transport materials. The availability of first‐principles based models to compute key performance characteristics of organic semiconductors may enable in silico screening of numerous chemical compounds for the development of highly efficient optoelectronic devices.