Ethyl benzene detection by BN nanotube: DFT studies

AbstractElectrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl benzene (C8H10) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of ethyl benzene on the pristine nanotubes is about −11.42kJ/mol. But when nanotubes have been doped with Si, O, S. P atoms, the adsorption energy (Ead) and recovery time changed and the sensitivity of the nanotubes as adsorbent of C8H10 molecule was increased. Calculations showed that when the nanotube is doping, the adsorption energy will be equal to −1.75kJ/mol which leads to a decrease in the recovery time and also, due to doping the nanotube with O, the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. It seems that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethyl benzene an electrical signal is generating directly and therefore can potentially be used for ethyl benzene sensors, but BNNT is not a suitable adsorbent for C8H10 molecules

Ethyl benzene detection by BN nanotube: DFT studies

AbstractElectrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl benzene (C8H10) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of ethyl benzene on the pristine nanotubes is about −11.42kJ/mol. But when nanotubes have been doped with Si, O, S. P atoms, the adsorption energy (Ead) and recovery time changed and the sensitivity of the nanotubes as adsorbent of C8H10 molecule was increased. Calculations showed that when the nanotube is doping, the adsorption energy will be equal to −1.75kJ/mol which leads to a decrease in the recovery time and also, due to doping the nanotube with O, the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. It seems that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethyl benzene an electrical signal is generating directly and therefore can potentially be used for ethyl benzene sensors, but BNNT is not a suitable adsorbent for C8H10 molecules

Comparative analysis of traditional and new approach to urban management in Iran

Today, management are known as main factor and determinant of success for any organization and organizational, and aim to investment policy and performing programs. Cities also as a system and complex social discipline requires a management organize (Urban Management) for determining and achieving goals and coordinating activities and different dimensions of urban sustainable development. Thus, the pattern of urban management shows cities management method in historical periods and different decision making fields and development of urban areas. In This article in spite of to understand and, of course developments in urban management levels in different periods, and expression present situation, its strengths and weaknesses are analyzing , and by using descriptive methods (Library Studies), secondary data analysis (documents) and content analysis techniques reviewing comparative analysis between traditional and new approach to urban management. In end, recommendations proposed for efficient building for urban management and development of decentralized urban management in Iran regard to challenges and modern management eye metric in cities (electronic and intelligent management, knowledge axis, and from within

ADSORPTION OF PYRIDINE BY USING BN NANOTUBE: A DFT STUDY

ABSTRACT Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward C 5 H 5 N molecules by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was founding that the adsorption energy(E ad ) of pyridine on the pristine nanotube is about 17.0 kcal/mol, but when nanotube has been doped with Si and Al atoms, the adsorption energy(E ad ) and recovery time changed and the sensitivity of the nanotube as adsorbent of C 5 H 5 N molecule was increased. Calculations showed that when the nanotube is doping by Si, the adsorption energy is about -10.6kcal/mol and also the amount of HOMO/LUMO energy gap (E g ) will reduce significantly. Therefore when C 5 H 5 N molecule adsorption toward to BNNT, the nanotube has produced electrical signals and it seems the BNNT can be used as adsorbents for the sensors which are sensitive about C 5 H 5 N molecule

Removal of Heavy Metal Ions From Aqueous Solutions

The removal of Zn(II), V(II),  by  silica aerogel has been found to be concentration, , contact time, adsorbent dose and temperature dependent. ion exchange are the major removal mechanisms involved. The adsorption isotherm studies clearly indicated that the adsorptive behaviour of metal ions on silica aerogel  was satisï¬ed. The applicability of the Lagergren kinetic model has also been investigated. Thermodynamic constant (Kad ), standard free energy ( ∆G0 ),enthalpy (∆H0 ) and entropy (∆S0 ) were calculated for predicting the nature of adsorptio

The Effect of Phencyclidine New Derivatives on Anxiety Behaviors in Rats

Objective(s) Anxiety is a common disorder which afflicts many people in any society and is often accompanied by physiological sensations such as tachycardia, chest pain, shortness of breath, insensitivity, etc. The purpose of present study was to evaluate the putative anxiolytic-like effects of phencyclidine (1-(1-phenylcyclohexyl) piperidine, CAS 956-90-1, PCP, I) and its methyl and methoxy hydroxyl derivatives (II, III) using elevated plus maze test of anxiety. Materials and Methods Phencyclidine as well as its methyl and methoxy hydroxyl derivatives (I, II, III) (hydrochloride, 1, 2, 5 mg/kg) were synthesized and administrated intraperitoneally (IP) on adult male Wistar rats.ResultsThe results of this study demonstrated that, intraperitoneal (IP) administration of PCP analogues (I, II, III) hydrochloride (1, 2, 5 mg/kg) increases the percentage of open arm time (OAT%) and percentage of open arm entries (OAE%).ConclusionThis study revealed that both derivatives of phencyclidine (II, III) were more effective than PCP (I) itself in modulation of anxiety behavior in rats