Impact of Partial Separability on Large-Scale Optimization

ELSO is an environment for the solution oflarge-scale optimization problems. With ELSO the user is required to provide only code for the evaluation of a partially separable function. ELSO exploits the partialseparability structure of the function to computethe gradient efficiently using automatic differentiation.We demonstrate ELSO's efficiency by comparing thevarious options available in ELSO.Our conclusion is that the hybrid option in ELSOprovides performance comparable to the hand-coded option, while having the significantadvantage of not requiring a hand-coded gradient orthe sparsity pattern of the partially separable function.In our test problems, which have carefully coded gradients,the computing time for the hybrid AD option is within a factor of two of thehand-coded option.     

Investigation on Ochratoxin A stability using different extraction techniques

The stability of Ochratoxin A during its extraction using different extraction techniques has been evaluated. Microwave-assisted extraction and pressurised liquid extraction, in addition to two other reference methods of extraction, i.e. ultrasound-assisted and magnetic stirring-assisted extraction, were evaluated. The effect of extraction temperature using the cited techniques was checked.The results show that Ochratoxin A can be extracted using microwave-assisted extraction at temperatures up to 150 °C without degradation. Pressurised liquid extraction can be used at temperatures up to 100 °C, for extraction times of less than 30 min. Further, both ultrasound-assisted extraction and magnetic stirring extraction can be applied at temperatures up to 65 °C.High-performance liquid chromatography combined with fluorescence detection using a Chromolith RP-18e column at a flow rate of 5 mL min⁻¹ was used to quantify the Ochratoxin A. The retention time for the Ochratoxin A was 1.3 min. The limits of detection (LOD) and of quantification (LOQ) were 0.03 and 0.10 μg L⁻¹, respectively.     

A new insight into the understanding of the collapsed form of poly(N-isopropylacrylamide) molecules

Possible collapsed forms of poly(N-isopropylacrylamide) molecules are reviewed on the basis of first principle calculations. Various configurations and associated conformations are detailed. The calculated optimized structures exhibit different possibilities of creating networks of intra-molecular bonds of the hydrogen type. We show that the most remarkable one is able to form a local, self-saturated and well ordered helix. We also indicate in which direction the synthesis of the molecule should be oriented to improve its global behavior in term of hydrophobic/hydrophilic behavior.     

Energy of formation for and liquid binary alloys

We have investigated the free energy of formation for Ag_xIn_1-x and Ag_xSn_1-x liquid binary alloys at temperatures 1173 and 1250 K, respectively. A microscopic theory based on the first order perturbation has been applied. The interionic interaction and a reference liquid are the fundamental components of the theory. The interionic interaction is described by a local pseudopotential. A liquid of hard spheres (HS) of two different effective diametres and charges is used to describe the reference system. The results of the calculations for energy of formation agree very well with the available experimental data. Our calculations also reveal that a simple perturbative approach along with appropriate effective pair potentials can produce nearly quantitative results for the concerned alloys.     

Sinc-Galerkin method for solving linear sixth-order boundary-value problems

There are few techniques available to numerically solve sixth-order boundary-value problems with two-point boundary conditions. In this paper we show that the Sinc-Galerkin method is a very effective tool in numerically solving such problems. The method is then tested on examples with homogeneous and nonhomogeneous boundary conditions and a comparison with the modified decomposition method is made. It is shown that the Sinc-Galerkin method yields better results.

     

Micowave assisted synthesis of benzo‐substituted macrocyclic diamides and their corresponding macrocyclic dithiodiamides

A synthesis of a series of macrocyclic diamides 3 in good yields by reacting the corresponding bis phenols 4 with the appropriate dihalo alkanes 6 either in solvent or in dry media under microwave irradiation. Thiation of 3 with P₂S₅ or Lawesson's reagent in solvent free conditions under microwave irradiation is also described.     

Vibsanin O, a novel diterpenoid from Viburnum awabuki

Vibsanin O, isolated from the leaves and twigs of Viburnum awabuki, is an unprecedented bicyclic diterpenoid. The structures of vibsanin O was established by extensive analysis of spectroscopic data.     

Embedded diagonally implicit Runge–Kutta–Nystrom 4(3) pair for solving special second-order IVPs

In this paper, third-order 3-stage diagonally implicit Runge–Kutta–Nystrom method embedded in fourth-order 4-stage for solving special second-order initial value problems is constructed. The method has the property of minimized local truncation error as well as the last row of the coefficient matrix is equal to the vector output. The stability of the method is investigated and a standard set of test problems are tested upon and comparisons on the numerical results are made when the same set of test problems are reduced to first-order system and solved using existing Runge–Kutta method. The results clearly shown the advantage and the efficiency of the new method.