Hartree-Fock, Møller-Plesset calculations and dynamic NMR study of 3,3-dimethoxy-1-(imidazolidin-2-ylidene)propan-2-one

The experimental (1)H, (13)C NMR spectra of 3,3-dimethoxy-1-(imidazolidin-2-ylidene)propan-2-one were recorded in CDCl(3) at temperature range 213-323 K. The variable temperature spectra revealed a dynamic NMR effect which is attributed to restricted rotation around the C=C double bond. Fast exchange processes of deuterium atoms between CDCl(3) and 3,3-dimethoxy-1-(imidazolidin-2-ylidene)propan-2-one or fast exchange of proton between nitrogen and oxygen atoms of carbonyl group is also revealed by broadening of N-H (singlet) proton NMR signals. Proton and carbon theoretical chemical shifts of the title molecule were calculated by using RHF and MP2-GIAO levels and different basis sets in gas phase at 298 K. The calculated proton chemical shifts show that the experimental values have no agreement with theoretical values, but for carbon chemical shifts a good agreement achieved by using RHF with 6-31G basis set and MP2/3-21G, 6-31G basis sets. Discrepancies are attributed to either the limitations of calculating program, because the change of the structure while rotation are not considered. The results showed that to select of basis set has more important rule, because RHF-GIAO level calculation with 6-31G basis set in gas phase can excellently reproduce the (13)C NMR spectrum. Moreover, MP2/3-21G, 6-31G calculation has not significant influence on (13)C NMR chemical shifts with respect to RHF-6-31G.     

Heat transfer simulation in a helically coiled tube steam generator

A symmetric helically coiled tube steam generator that operates by methane has been simulated analytically and numerically. In the analytical method, the furnace has been divided into five zones. The numerical method computes the total heat absorbed in the furnace, while the existing analytical methods compute only the radiation heat transfer. In addition, according to the numerical results, a correlation is proposed for the Nusselt number in the furnace.     

Numerical modelling of salinity variations due to wind and thermohaline forcing in the Persian Gulf

Salinity is an important component of the marine system. Due to shallow nature of the Persian Gulf, the salinity has been influenced by both wind driven and surface thermohaline fluxes (heat and moisture fluxes). In this study, the seasonal distribution of salinity and its variations due to wind stress and thermohaline forcing are investigated by using a three-dimensional hydrodynamic model, Coupled Hydrodynamical–Ecological Model for Regional and Shelf Seas (COHERENS). The simulation results show that the salinity in the Persian Gulf experiences dramatic spatial and temporal variations. The influence of the thermohaline forcing is considerably more than the wind stress on the salinity. The effect of the surface thermohaline fluxes over the salinity field is generally to increase the salinity for almost all the water column during the year. This effect is high during September–November where the evaporative surface salinity flux dominates over inflow of low-salinity values of Indian Ocean Surface Water. The wind forcing at the most regions of the Persian Gulf, in particular at the United Arab Emirate (UAE) coast and Bahrain–Qatar shelf, freshens the water all the year round. The wind and thermohaline forcing in March–June have strong potential to generate stratification in salinity structure. The model predictions, which are successful in simulating many features of observed pattern, indicate that the surface water of the Gulf is saltier in winter than that in spring and early summer. Both heat fluxes and wind stress play an important role for this seasonal cycle of the surface salinity.     

New coefficients for Hopf Cyclic Cohomology

In this note, the categories of coefficients for Hopf cyclic cohomology of comodule algebras and comodule coalgebras are extended. We show that these new categories have two proper different subcategories where the smallest one is the known category of stable anti Yetter–Drinfeld modules. We prove that components of Hopf cyclic cohomology such as cup products work well with these new coefficients.     

Chemical synthesis of high density and long polypyrrole nanowire arrays using alumina membrane and their hydrogen sensing properties

Polypyrrole nanowire arrays were synthesized through chemical polymerization inside the nanochannels of alumina membrane. By optimizing the polymerization time and applying appropriate oxidant:monomer molar ratio with proper concentrations, the pores filling and also the continuity of the obtained polypyrrole inside the nanochannels improved and therefore after dissolution of the host membrane, high density and long nanowire arrays appeared. The obtained nanostructures were characterized by SEM, FTIR and BET techniques. The synthesized nanostructures had high surface areas of 75.66–172.90 m²/g. Since nanowires are attractive for gas sensing applications owing to their high surface areas, their hydrogen gas sensing was investigated at room temperature. The results show that the electrical resistance of the polypyrrole nanostructure arrays reduced upon exposure to hydrogen gas.     

A new linear programming approach and genetic algorithm for solving airline boarding problem

The airline industry is under intense competition to simultaneously increase efficiency and satisfaction for passengers and profitability and internal system benefit for itself. The boarding process is one way to achieve these objectives as it tends itself to adaptive changes. In order to increase the flying time of a plane, commercial airlines try to minimize the boarding time, which is one of the most lengthy parts of a plane’s turn time. To reduce boarding time, it is thus necessary to minimize the number of interferences between passengers by controlling the order in which they get onto the plane through a boarding policy. Here, we determine the passenger boarding problem and examine the different kinds of passenger boarding strategies and boarding interferences in a single aisle aircraft. We offer a new integer linear programming approach to reduce the passenger boarding time. A genetic algorithm is used to solve this problem. Numerical results show effectiveness of the proposed algorithm.     

Numerical investigation of flow structures around a sphere

A numerical investigation of flow around a sphere is performed and compared with previous studies. Here, a second-order accurate, finite volume method is used in order to predict the instantaneous and time-averaged flow characteristics using large eddy simulation (LES) on the multi-block grid system. Namely, the objectives of this article are: (i) the presentation of flow structures in the wake region downstream of the sphere with a wide variety of flow properties such as the distribution of velocity vectors, patterns of streamlines, Reynolds stress correlations, root mean square of velocity components and other time-averaged flow data in order to reveal the vortical flow structures in detail and (ii) to demonstrate the abilities of computational methods in simulation of vortical flow data. Finally, it has been concluded that there are good agreements between the experimental results and numerical predictions.     

Numerical simulation of inertial flow of heated and cooled viscoelastic fluids inside a planar sudden expansion channel: investigation of stresses effects on the total dissipation

In this paper, the inertial and non-isothermal flow of viscoelastic fluids in a planar channel with 1:3 sudden expansion has been simulated for Brinkman numbers in the range \( - \,20 \le Br \le 20 \). The mass, momentum and energy conservation equations with the non-linear form of Phan-Thien–Tanner constitutive equation are used to describe the behavior of heated and cooled viscoelastic fluids flow. The properties of fluid are assumed temperature-dependent and the viscous dissipation terms are considered in the energy equation. The object of the current paper is to investigate the stresses and their effects on heat generation via the viscous dissipation terms in the energy equation for inertial flow of heated and cooled viscoelastic fluids. Therefore, plots of streamlines, isothermal lines, normal stress (\( \tau_{xx} \)), normal-transverse stress (\( \tau_{yy} \)) and shear stress (\( \tau_{xy} \)), total dissipation, temperature and local Nusselt numbers have been drawn and examined in the channel expansion. The results show that for the asymmetric flow of heated and cooled viscoelastic fluids, the maximum values of total dissipation are located adjacent to the lower wall and at the centerline of the channel expansion. Also, by incrementing the Brinkman number in the hydrodynamically and thermally developing and fully developed zones, the values of total dissipation are increased.     

Statistical methods and regression analysis of stratospheric ozone and meteorological variables in Isfahan

Data of seven meteorological variables (relative humidity, wet temperature, dry temperature, maximum temperature, minimum temperature, ground temperature and sun radiation time) and ozone values have been used for statistical analysis. Meteorological variables and ozone values were analyzed using both multiple linear regression and principal component methods. Data for the period 1999-2004 are analyzed jointly using both methods. For all periods, temperature dependent variables were highly correlated, but were all negatively correlated with relative humidity. Multiple regression analysis was used to fit the meteorological variables using the meteorological variables as predictors. A variable selection method based on high loading of varimax rotated principal components was used to obtain subsets of the predictor variables to be included in the linear regression model of the meteorological variables. In 1999, 2001 and 2002 one of the meteorological variables was weakly influenced predominantly by the ozone concentrations. However, the model did not predict that the meteorological variables for the year 2000 were not influenced predominantly by the ozone concentrations that point to variation in sun radiation. This could be due to other factors that were not explicitly considered in this study.