Sharif Digital Repository

The wave functions for calculating 13C nuclear magnetic chemical shifts of 22 groups of organic compounds (64 molecules) in chloroform solution have been optimally selected using factorial design as a multivariate technique. Our own N-layered integrated molecular orbital and molecular mechanics approach was applied for molecules with different types of carbons. The results have obtained in very good agreement with the experimental values. An additional series (58 molecules) have been used as test sets and their results confirm the validity and reliability of the approaches. The total root mean square deviation and correlation coefficient of predictions (433 carbons) are 1.88 and .9994,... 

The wave functions for calculating gas phase 19F chemical shifts were optimally selected using the factorial design as a multivariate technique. The effects of electron correlation, triple-ξ valance shell, diffuse function, and polarization function on calculated 19F chemical shifts were discussed. It is shown that of the four factors, electron correlation and the polarization functions affect the results significantly. B3LYP/6-31 + G(df,p) wave functions have been proposed as the best and the most efficient level of theory for calculating 19F chemical shifts. An additional series of fluoro compounds were used as a test set and their predicted 19F chemical shifts values confirmed the... 

Hartree-Fock and density functional theory methods at gauge invariant atomic orbital approach with different simplest basis sets were employed for the computation of chemical shifts. The wave functions for calculating gas-phase 1H and 13C chemical shifts have been optimally selected using empirical models. The effects of electron correlation treatment, triple-ξ valance shell, diffuse function, and polarization function on calculated chemical shifts have been discussed. Through empirical scaling of shielding, accurate predictions of 1H chemical shifts are achieved for the molecules studied, when considering small Pople basis sets. Gas phase experimental 1H chemical shifts in alcohols, amines... 

Gas phase amino proton chemical shifts in the 54 of amines have been predicted using Gauge-independent atomic orbital (GIAO) method and optimally selected wave function. The effects of electron correlation, triple-ξ valance shell, diffuse function, and polarization function on calculated amino proton chemical shifts have been investigated using factorial design as a multivariate technique. Different optimized wave functions for different groups of amines were recommended. A wave function as the best level of the theory is proposed for homologue amines covered. In this context, B3LYP/6-311+G and HF/6-311+G wave functions have been recommended as the best and the most efficient level of theory... 

The wave functions for calculating gas-phase 13C nuclear magnetic shielding constants of 22 molecules have been optimally selected using factorial design as a multivariate technique. GIAO and CSGT methods were used for computation of shielding constants. Different wave functions for different types of carbons were recommended. A wave function as the best level of the theory is proposed for almost similar carbons. ONIOM approach for molecules with different types of carbons is applied. The results of GIAO method using the proposed wave function are in very good agreement with the experimental values. An additional series (21 carbons) were used as test sets and their results confirmed the... 

The wave functions for calculating gas phase 1H chemical shifts of primary and secondary alcohols have been optimized using factorial design as multivariate technique. Gas-phase experimental 1H chemical shifts of 18 alcohols were used to establish the best levels of theory for obtaining 1H chemical shift, among them the new experimental values of 1H chemical shifts of 10 alcohols were obtained in our laboratory. HF/6-31G(d,p) wave function is proposed as the best level of theory for calculating 1H chemical shifts of primary alcohols. For secondary alcohols, ONIOM(B3LYP/6-31G(d,p): HF/6-31G(d,p)) are recommended. An additional series of primary and secondary alcohols were used as test sets... 

This paper reviews the main concepts of experimental design applicable to the optimization of analytical chemistry techniques. The critical steps and tools for screening, including Plackett-Burman, factorial and fractional factorial designs, and response surface methodology such as central composite, Box-Behnken, and Doehlert designs, are discussed. Some useful routines are also presented for performing the procedures  

In this work the effects of backwash pressure, duration of acid and sodium hydroxide backwashing, sodium hydroxide concentration, and the duration of forward washing on performance of permeate flux recovery (PFR) were investigated. A two-level fractional factorial design (FFD) was used to design the experiments. The ability of back propagation neural network (BPNN) and radial basis function neural network (RBFNN) in predicting the performance of cleaning-in-place (CIP) of hydrophilic polyethersulfone (PES) membrane were investigated. It is found that BPNN has better ability in predicting the PFR performance than RBFNN. The best architecture of BPNN was a network consisting of 1 hidden layer... 

Standing-wave ultrasonic motors are a modern class of positioning systems, which are used to deliver a high precision linear or rotary motion with an unlimited stroke. The design process should be performed through an effective optimization algorithm in order to guaranty proper and efficient function of these motors. An optimization method of ultrasonic motors is proposed based on the combination of finite element method and factorial design as a design of experiments in this study. The results show the ability of this method in optimal design of ultrasonic motors especially those which have a complex structure and multi modes operation principle  

Physical separation methods, especially membrane technology, can be a good substitute for biological wastewater treatment, due to its simple constructions and operations. There are many papers and patents in this field. Membranes need to be cleaned periodically to be able to operate economically, and need to be replaced after a while. Several factors can influence the membrane cleaning procedure, including pressure of backwash, acid and base concentration, duration of forward washing, and duration of acid-base backwashing. In this study the effect of these parameters was investigated to find an optimum condition which could result in a good polyethersulphone (PES) membrane cleaning with less... 

In this study the effect of HPGR operational parameters on the dimensional properties of pellet feed was examined and optimized using factorial methodology. The operational parameters considered include feed moisture, specific pressure and roll speed. For this study, size and shape of particles with Blaine number in the range 1800–2200 cm2 g−1 was thoroughly investigated. It was deduced that increasing the specific pressure and decreasing the roll speed would result in reduction of D80 but would increase the Blaine number. The circularity, aspect ratio and roughness descriptors of the particles were measured by SEM micrographs and image analysis software. It was observed that particles... 

In this study the effect of HPGR operational parameters on the dimensional properties of pellet feed was examined and optimized using factorial methodology. The operational parameters considered include feed moisture, specific pressure and roll speed. For this study, size and shape of particles with Blaine number in the range 1800–2200 cm2g−1 was thoroughly investigated. It was deduced that increasing the specific pressure and decreasing the roll speed would result in reduction of D80 but would increase the Blaine number. The circularity, aspect ratio and roughness descriptors of the particles were measured by SEM micrographs and image analysis software. It was observed that particles tended... 

In this research a computer model based on elasto hydrodynamic fluid film lubrication is developed in order to calculate the torque transmission efficiency of a half-toroidal CVT variator. Validation of this model is verified by comparing the experimental and the model results. Sensitivity of torque transmission efficiency to eleven parameters is investigated. These parameters are: dimensionless roller curvature, aspect ratio, half cone angle, fluid viscosity index, pressure constant for Roelands model, input rotational velocity, absolute viscosity at atmospheric pressure, Young modulus of disks and power rollers, Poisson ratio of disks and power rollers, number of power rollers and variator... 

In this research, important parameters of a rack and pinion steering system in dynamic steady state and transient responses have been investigated. For this purpose, virtual model of a medium passenger car in ADAMS/Car has been used. The model has up to 121 kinematic degree of freedom and includes all components of the rack and pinion steering system. Several different experimental test results have confirmed the validity of the model. Sensitivity analysis have been done based on design of experiments (DOE) method. Two level fractional factorial designs have been selected for this purpose. Steady state cornering and step steer input are the analysis that used for this research. Understeering... 

In this research, synthesis of lanthanum oxide nanoparticles using supercritical water as a reaction medium in batch type reactor was studied. The crystallographic identity and morphology of the synthesized nanoparticles were investigated by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The XRD patterns indicate that the well-crystallized lanthanum oxide nanocrystals can be easily obtained under the current synthetic conditions. The effect of four parameters includes temperature, reaction time; primary concentration of aqueous solution of lanthanum (III) nitrate and pH of starting solution on reaction efficiency, particle size and the BET surface area were investigated... 

Differential pulse polarography (DPP) was applied for the determination of the herbicide Tribenuron-methyl (TBM). This is a first study for various parameters affecting the reduction peak current were simultaneously optimized using experimental design and these results are different from other reports. The effect of factors such as voltage step, voltage step time, pulse amplitude, pulse time, sample pH, concentration of the supporting electrolyte and the mercury drop size were assessed by means of a (27-2) fractional factorial design. It was found that the effects and interactions of four out of seven factors were significant. Consequently, a central composite design (CCD) with four factors,...