Vibrational spectroscopic study on some Hofmann type clathrates: M(2-(1-cyclohexenyl)ethylamine)2Ni(CN)4·2benzene (M=Ni and Cd)

New Hofmann type benzene clathrates in the form of M(CyHEA)2Ni(CN)4·2benzene (where CyHEA=2-(1-cyclohexenyl)ethylamine and M=Ni or Cd) have been prepared in powder form and FT-IR and Raman spectra have been reported. The results suggest that title compounds are similar in structure to Hofmann type clathrates and their structures consist of polymeric layers of |M-Ni(CN)4|∞ with the CyHEA molecule bounded to the metal atoms (M).     

On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour–liquid equilibria; partial charge based models for 59 real fluids

The replacement of a point dipole and a point quadrupole by a corresponding linear arrangement of two point charges (+q, ?q) and accordingly three point charges (+q, ?2q, +q) is studied with respect to vapour–liquid equilibria. The dependence of saturated liquid density, vapour pressure and heat of vaporization on the choice of the distance d between the charges in the point charge arrangement is analysed. For the studied dipolar two-centre Lennard-Jones (2CLJD) and quadrupolar two-centre Lennard-Jones (2CLJQ) models, d/σ between 1/15 and 1/20 is a reasonable compromise between numerical and physical accuracy, where σ is the Lennard-Jones size parameter. The results are used to derive validated partial charge based models of 59 real fluids from previously published point dipole and point quadrupole based models.     

A continuum theory of dense suspensions

A continuum theory is introduced for viscous fluids carrying dense suspensions (such as blood) or emulsions of arbitrary shape and inertia. Suspended particles possess microinertia that make the mixture an anisotropic fluid whose viscosity changes with motion and orientation of suspensions. The microinertia balance law coupled with the equations of motion of an anisotropic fluid govern the ultimate outcome. By means of the second law of thermodynamics, constitutive equations are obtained in terms of the frame-independent tensors. In a special case, a theory of bar-like suspensions is obtained. The field equations, boundary and initial conditions are given for both the arbitrarily-shaped suspensions and the bar-like suspensions. The theory is demonstrated with the solution of the channel flow problem. The mean viscosity of the fluid with suspensions is determined. The motions of suspensions down flow are demonstrated.     

FT-IR spectroscopic investigation of some Hofmann type complexes: M(1-phenylpiperazine)2Ni(CN)4 (M=Ni, Co, Cd, Pd or Mn)

New Hofmann type complexes in the form of M(pp)(2)Ni(CN)(4) (where pp=1-phenylpiperazine and M=Ni, Co, Cd, Pd or Mn) have been prepared in powder form and their infrared spectra have been reported in the range of (4000-400) cm(-1). The thermal behaviours of these complexes have been investigated by differential thermal analysis (DTA) and thermo-gravimetric analysis (TGA). Ni(pp)(2)Ni(CN)(4) complex has been examined via transmission electron microscope (TEM). The results suggest that these compounds are similar in structure to Hofmann type complexes and their structures consist of polymeric layers |M-Ni(CN)(4)|(infinity) with the pp molecule bounded to the metal atom (M).     

Performance evaluation of IDW,Kriging and multiquadric interpolation methods in producing noise mapping: A case study at the city of Isparta,Turkey

In order to produce an accurate noise map of a city or a region, it is necessary to make noise measurements at certain locations and these measurements must be modeled with the most suitable mathematical algorithm. A homogeneous and representative distribution of the noise measurement points is the first key factor in the production of sound noise maps. The second key element is the calculation of the noise values of gridding points based on noise measurement points according to the selected mathematical calculation method and the generation of maps according to these gridding points. In this study, a noise map of the Isparta city center and its periphery was produced using inverse distance weighted (IDW), Kriging and multiquadric interpolation methods with different parameters and four grid resolution. Then, the influence of parameter selection for each method was investigated in themself by taking into account grid resolution, namely 10 ∗ 10 m, 50 ∗ 50 m, 100 ∗ 100 m and 200 ∗ 200 m, and the performance of three method with 50 ∗ 50 m grid resolution were compared with each other. In addition, the noise mapping of the city of Isparta were produced by Kriging method with respect to maximum, average and minimum noise data and they were evaluated by considering the national environmental noise thresholds.     

An alternative approach on the calculation of cohesive energy density and isothermal compressibility of alkali metal halides

In the present paper, new and useful theoretical methods for the estimation of cohesive energy density (Ced) and isothermal compressibility (k_T) of alkali metal halides are described. The mentioned theoretical methods include the use of Kaya molecular hardness equation published by us in recent years. Cohesive energy density and isothermal compressibility of alkali metal halides were calculated in the framework of mentioned theoretical methods and the results obtained were compared with both experimental data and the results of previous theoretical methods proposed to calculate the aforementioned quantities, namely cohesive energy density and isothermal compressibility. It is important to note that the results obtained in the study are in good agreement with the available experimental data and with the results of previous theoretical methods. Additionally, we also investigated the correlation with lattice energy of cohesive energy density and isothermal compressibility for alkali halides.     

Occupational prolonged organic solvent exposure in shoemakers: brain MR spectroscopy findings

Our purpose was to investigate, by magnetic resonance (MR) spectroscopy, the metabolite changes in the brains of subjects in the shoemaking industry who had been chronically exposed to organic solvents. A total of 49 male subjects and 30 age-matched healthy volunteers underwent detailed neurological and psychiatric examinations. All subjects had long-echo [repetition time (TR) 2000 ms, echo time (TE) 136 ms] single-voxel MR spectroscopy. Voxels (15 x 15 x 15 mm(3)) were placed in the parietal white matter, thalamus, and basal ganglia. N-acetylaspartate (NAA)/creatine (Cr) and choline (Cho)/Cr ratios were calculated. There was no significant difference between the study subjects and the control group in NAA/Cr ratios obtained from thalamus, basal ganglia, and parietal white matter. Cho/Cr ratios in thalamus, basal ganglia, and parietal white matter were found to be significantly increased compared to controls. There was a positive correlation between basal ganglia Cho/Cr ratio and duration of exposure (r = 0.63). MR spectroscopy should be performed to reveal metabolite changes and determine the degree of brain involvement in solvent-related industry workers.     

DFT, FT-Raman and FT-IR investigations of 5-methoxysalicylic acid

FT-IR and FT-Raman spectra of 5-methoxysalicylic acid (5MeOSA) have been experimentally reported in the region of 4000–10 cm⁻¹ and 4000–50 cm⁻¹, respectively. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 5MeOSA (C₈H₈O₄) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have made on the basis of potential energy distribution (PED) calculated and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 5MeOSA have been predicted. Calculations are employed for different conformations of 5MeOSA, both in gas phase and in solution. Solvent effects are investigated using chloroform and dimethylsulfoxide. All results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters, vibrational frequencies and assignments, IR and Raman intensities of 5MeOSA are solvent dependent.     

FT-IR and NMR investigation of 1-phenylpiperazine: a combined experimental and theoretical study

FT-IR and (1)H, (13)C, DEPT, COSY, NOESY, HETCOR, INADEQUATE NMR spectra of 1-phenylpiperazine (pp) have been reported for the first time except for its (1)H NMR spectrum. The vibrational frequencies and (1)H, (13)C NMR chemical shifts of pp (C(10)H(14)N(2)) have been calculated by means of the Hartree-Fock (HF) and Becke-Lee-Yang-Parr (BLYP) or Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31G(d) and 6-31G(d,p) basis sets, respectively. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF and BLYP approach for predicting vibrational frequencies and NMR properties.     

Mathematical models for job-shop scheduling problems with routing and process plan flexibility

As a result of rapid developments in production technologies in recent years, flexible job-shop scheduling problems have become increasingly significant. This paper deals with two NP-hard optimization problems: flexible job-shop scheduling problems (FJSPs) that encompass routing and sequencing sub-problems, and the FJSPs with process plan flexibility (FJSP-PPFs) that additionally include the process plan selection sub-problem. The study is carried out in two steps. In the first step, a mixed-integer linear programming model (MILP-1) is developed for FJSPs and compared to an alternative model in the literature (Model F) in terms of computational efficiency. In the second step, one other mixed-integer linear programming model, a modification of MILP-1, for the FJSP-PPFs is presented along with its computational results on hypothetically generated test problems.