Search results for: H.Aghaie

Authors: Morteza Farahani, Ahmad Seif, Asadallah Boshra, Hossein Aghaie

Abstract:

Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.

Keywords: Nanotube Junction, Density functional, Nuclear Quadrupole Resonance.

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Authors: Fariba Esfandiary, Ghafoor Aghaie, Ali Dolati Mehr

Abstract:

Wheat prediction was carried out using different meteorological variables together with agro meteorological indices in Ardebil district for the years 2004-2005 & 2005–2006. On the basis of correlation coefficients, standard error of estimate as well as relative deviation of predicted yield from actual yield using different statistical models, the best subset of agro meteorological indices were selected including daily minimum temperature (Tmin), accumulated difference of maximum & minimum temperatures (TD), growing degree days (GDD), accumulated water vapor pressure deficit (VPD), sunshine hours (SH) & potential evapotranspiration (PET). Yield prediction was done two months in advance before harvesting time which was coincide with commencement of reproductive stage of wheat (5th of June). It revealed that in the final statistical models, 83% of wheat yield variability was accounted for variation in above agro meteorological indices.

Keywords: Wheat yields prediction, agro meteorological indices, statistical models

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Authors: A.Seif, H.Aghaie, K.Majlesi

Abstract:

A computational study at the level density functional theory (DFT) was carried out to investigate the influences of Si and C-doping on the 14N and 27Al quadrupole coupling constant in the (10, 0) zigzag single ? walled Aluminum-Nitride nanotube (AlNNT). To this aim, a 1.16nm, length of AlNNT consisting of 40 Al atoms and 40 N atoms were selected where the end atoms are capped by hydrogen atom. To follow the purpose, three Si atoms and three C atoms were doped instead of three Al atoms and three N atoms as a central ring in the surface of the Si and C-doped AlNNT. At first both of systems optimized at the level of BLYP method and 6-31G (d) basis set and after that, the NQR parameters were calculated at the level BLYP method and 6-311+G** basis set in two optimized forms. The calculate CQ values for both optimized AlNNT systems, raw and Si and C-doped, reveal different electronic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered AlNNT systems. All the calculations were carried out using Gaussian 98 package of program.

Keywords: DFT, Quadrupole Coupling Constant, Si and CDoping, Single-Walled AlN nanotubes.

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Authors: Ahmad Seif, Karim Zare, Asadallah Boshra, Mehran Aghaie

Abstract:

Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were carried out on the geometrically optimized model. The evaluated nuclear quadrupole coupling constants and asymmetry parameters for the mentioned nuclei reveal that the model can be divided into seven layers of nuclei with an equivalent electrostatic environment where those nuclei at the ends of tubes have a very strong electrostatic environment compared to the other nuclei along the length of tubes. The calculations were performed via Gaussian 98 package of program.

Keywords: Armchair Nanotube, Density Functional Theory, Nuclear Quadrupole Resonance.

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