Monte Carlo hyper-heuristics for examination timetabling

Automating the neighbourhood selection process in an iterative approach that uses multiple heuristics is not a trivial task. Hyper-heuristics are search methodologies that not only aim to provide a general framework for solving problem instances at different difficulty levels in a given domain, but a key goal is also to extend the level of generality so that different problems from different domains can also be solved. Indeed, a major challenge is to explore how the heuristic design process might be automated. Almost all existing iterative selection hyper-heuristics performing single point search contain two successive stages; heuristic selection and move acceptance. Different operators can be used in either of the stages. Recent studies explore ways of introducing learning mechanisms into the search process for improving the performance of hyper-heuristics. In this study, a broad empirical analysis is performed comparing Monte Carlo based hyper-heuristics for solving capacitated examination timetabling problems. One of these hyper-heuristics is an approach that overlaps two stages and presents them in a single algorithmic body. A learning heuristic selection method (L) operates in harmony with a simulated annealing move acceptance method using reheating (SA) based on some shared variables. Yet, the heuristic selection and move acceptance methods can be separated as the proposed approach respects the common selection hyper-heuristic framework. The experimental results show that simulated annealing with reheating as a hyper-heuristic move acceptance method has significant potential. On the other hand, the learning hyper-heuristic using simulated annealing with reheating move acceptance (L?CSA) performs poorly due to certain weaknesses, such as the choice of rewarding mechanism and the evaluation of utility values for heuristic selection as compared to some other hyper-heuristics in examination timetabling. Trials with other heuristic selection methods confirm that the best alternative for the simulated annealing with reheating move acceptance for examination timetabling is a previously proposed strategy known as the choice function.     

Toward standardization of quality assessment in laboratory medicine by using the same matrix samples for both internal and external quality assessments

The main purpose of quality assurance procedures in clinical laboratories is to ensure that test results are appropriate to maintain excellence in the diagnosis, monitoring, and treatment of disease. However, in current practice, no standardized procedure or frequency for the evaluation of methods exists, particularly in external quality assessment. Furthermore, different quality control materials are typically used for internal and external quality assessment. To overcome these discrepancies, we used samples with the same matrix for both internal and external quality assessments of a group test performed in our laboratory. We then calculated total error using real bias (target value obtained by reference method) and the imprecision of each test and compared our results with the total error allowable, derived from biological variation data. We suggest that the strategy of using the same matrix samples for both internal and external quality assessment is cost-effective, can be readily used by staff, and will facilitate the standardization of quality control in clinical laboratories.     

The proton transfer process observed in the structure analysis and DFT calculations of (E)-2-ethoxy-6-[(2-methoxyphenylimino)methyl]phenol

The crystal and molecular structures of an o-hydroxy Schiff base derivative, (E)-2-ethoxy-6-[(2-methoxyphenylimino)methyl]phenol, have been determined by single crystal X-ray diffraction analyses at 296 and 100 K. The results from temperature-dependent structural analysis regarding the tautomeric equilibrium of the compound were interpreted with the aid of quantum chemical calculations. To clarify the tautomerization process and its effects on the molecular geometry, the gas-phase geometry optimizations of two possible tautomers of the title molecule, its OH and NH form, were achieved using DFT calculations with B3LYP method by means of 6-31 + G(d,p) basis set. In order to describe the potential barrier belonging to the phenolic proton transfer, nonadiabatic Potential Energy Surface (PES) scan was performed based on the optimized geometry of the OH tautomeric form by varying the redundant internal coordinate, O–H bond distance. The Harmonic Oscillator Model of Aromaticity (HOMA) indices were calculated in every step of the scan process so as to express the deformation in the aromaticities of principal molecular moieties of the compound. The results show that there is a dynamic equilibrium between the aromaticity level of phenol and chelate ring and furthermore π-electron coupling affecting overall molecule of the title compound. Charge transfer from phenol ring to pseudo-aromatic chelate ring increases with increasing temperature, whereas π-electron transfer from chelate ring to anisole ring is decreased as temperature increases. The most strength intramolecular H-bonds are observed for conformers close to transition state.     

Synthesis and oxoanions (dichromate/arsenate) sorption study of N-methylglucamine derivative of calix[4]arene immobilized onto poly[(phenyl glycidyl ether)-co-formaldehyde]

The article describes synthesis as well as the evaluation of sorption properties of new N-methylglucamine substituted calix[4]arene and its poly[(phenyl glycidyl ether)-co-formaldehyde] immobilized product. Firstly, 5,17-bis-[(N-methylglucamine)methyl]-25,26,27,28-tetrahydroxy-calix[4]arene (3) was synthesized by the treatment of calix[4]arene with a secondary amine N-methylglucamine and formaldehyde via Mannich reaction. The immobilization of 3 onto poly[(phenyl glycidyl ether)-co-formaldehyde] to form calixarene based polymer (4) was carried out under suitable reaction conditions via nucleophilic substitution reaction. All the new compounds were characterized by a combination of FT-IR, ¹H-NMR spectroscopic and elemental analysis techniques. The sorption studies of 4 reveal that it is an excellent material for the removal of toxic oxoanions especially arsenate from aqueous environment. To understand the selectivity of 4, we also examined the retention of dichromate anions in the presence of Cl^?, NO₃ ^? and SO₄ ^2? anions at pH 1.5.     

Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole

The optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties, UV–vis spectra and atomic charges of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods at 6–31G (d,p) basis set. The obtained bond lengths and bond angles have been seen to be good agreement with the experimental data. After calculated vibrational frequencies have been compared with each other, the correlation coefficient has been determined. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and energy band gap. Infrared intensities and Raman activities have been also reported.     

Dynamic compensation temperatures in a mixed spin-1 and spin-3/2 Ising system under a time-dependent oscillating magnetic field

We study the existence of dynamic compensation temperatures in the mixed spin-1 and spin-3/2 Ising ferrimagnetic system Hamiltonian with bilinear and crystal-field interactions in the presence of a time-dependent oscillating external magnetic field on a hexagonal lattice. We employ the Glauber transitions rates to construct the mean-field dynamic equations. We investigate the time dependence of an average sublattice magnetizations, the thermal behavior of the dynamic sublattice magnetizations and the total magnetization. From these studies, we find the phases in the system, and characterize the nature (continuous or discontinuous) of transitions as well as obtain the dynamic phase transition (DPT) points and the dynamic compensation temperatures. We also present dynamic phase diagrams, including the compensation temperatures, in the five different planes. A comparison is made with the results of the available mixed spin Ising systems.     

Angular reflectance of suspended gold, aluminum and silver nanospheres on a gold film: Effects of concentration and size distribution

In this article, we describe a parametric study of the effects of the size distribution (SD) and the concentration of nanospheres in ethanol on the angular reflectance. Calculations are based on an effective medium approach in which the effective dielectric constant of the mixture is obtained using the Maxwell–Garnett formula. The detectable size limits of gold, aluminum, and silver nanospheres on a 50-nm-thick gold film are calculated to investigate the sensitivity of the reflectance to the SD and the concentration of the nanospheres. The following assumptions are made: (1) the total number of particles in the unit volume of suspension is constant, (2) the nanospheres in the suspension on a gold film have a SD with three different concentrations, and (3) there is no agglomeration and the particles have a log-normal SD, where the effective diameter, d _eff and the effective variance, ν _eff are given. The dependence of the reflectance on the d _eff, ν _eff, and the width of the SD are also investigated numerically. The angular variation of the reflectance as a function of the incident angle shows a strong dependence on the effective size of the metallic nanospheres. The results confirm that the size of the nanospheres (d _eff <100 nm) can be detected by reflected light from the bottom surface of a gold film with a reasonable sensitivity if a proper angle of incidence is chosen based on the type of metallic particles on a gold thin film at λ = 632 nm. We show that the optimum incident angle to characterize the size of nanospheres on a gold film is between 70° and 75° for a given concentration with a particular SD.     

Kinetic Ising model in a time-dependent oscillating external magnetic field: effective-field theory

Recently,Shi et al.[2008 Phys.Lett.A 372 5922] have studied the dynamical response of the kinetic Ising model in the presence of a sinusoidal oscillating field and presented the dynamic phase diagrams by using an effective-field theory(EFT) and a mean-field theory(MFT).The MFT results are in conflict with those of the earlier work of Tom’e and de Oliveira,[1990 Phys.Rev.A 41 4251].We calculate the dynamic phase diagrams and find that our results are similar to those of the earlier work of Tom’e and de Oliveira;hence the dynamic phase diagrams calculated by Shi et al.are incomplete within both theories,except the low values of frequencies for the MFT calculation.We also investigate the influence of external field frequency(ω) and static external field amplitude(h0) for both MFT and EFT calculations.We find that the behaviour of the system strongly depends on the values of ω and h0.     

Magnetic properties of the mixed ferrimagnetic ternary system with a single-ion anisotropy on the Bethe lattice

The magnetic properties of the ternary system ABC consisting of spins , S=1, and are investigated on the Bethe lattice by using the exact recursion relations. We consider both ferromagnetic and antiferromagnetic exchange interactions. The exact expressions for magnetizations and magnetic susceptibilities are found, and thermal behaviors of magnetizations and susceptibilities are studied. We construct the phase diagrams and find that the system exhibits one, two or even three compensation temperatures depending on the values of the interaction parameters in the Hamiltonian. Moreover, the system undergoes a second-order phase transition for the coordination number q?3 and a second- and first-order phase transitions for q>3; hence the system gives a tricritical point. The system also exhibits the reentrant behaviors.