using ab initio calculations, the hydrogen desorption from magnesium hydride (mgh2) was studied. we presented the calculated nuclear quadrupole coupling constants (nqccs) of hydrogen atom in various systems of mgh2. the effect of interactions of some metal atoms as well as boron atom with mgh2 host matrix; (mgh2+m) nanostructures (m=al, ti, v, fe, ni and b); were studied and 2h-nqccs were calcu...

We report the results of 27Aland 93Nbnuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements in PrNb2Al20 single crystals. The field angle dependence of the observed 93Nb-NMR lines for the single crystal at around 5 T and at 50K is reproduced by a simulation using previously reported NQR parameters νQ,Nb ≈ 1.82MHz and ηNb ≈ 0, while 27Al-NMR lines were not reproduce...

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 ...

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 ...

—Amutual information based approach for the analysis of signals obtained by nuclear quadrupole resonance (NQR) measurements to detect TNT content is proposed. We apply the method to real NQR data obtained under laboratory conditions and compare ROC curves for the presented method with those of the popular demodulation technique and the matchedlter detector. Our results show mutual information t...

Fourier Transform spectrometry has been applied to nuclear quadrupole resonance (NQR). This increases the sensitivity and avoids the creation of side-bands produced by the usual superregenerative spectrometer. It provides also the possibility of determining the true spectral line-width and studying the fine structure of NQR spectral lines.

The Polymer Diagnostics Section (Code 6122) of the U.S. Naval Research Laboratory (NRL) has expertise in solid state nuclear magnetic resonance (NMR), magnetic resonance imaging (MRI), and nuclear quadrupole resonance (NQR). In 1983, NRL established an interagency agreement with the Federal Aviation Administration (FAA) to advise the FAA on NMR methods to detect explosives. We were aware of ear...

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

adsorption of co2 on the surface of single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (swcnts) were studied through using density functional theory (dft) calculations. optimizations of geometric were performed at the b3pw91 level of 6-311++g** method standard basis set using gaussian 03 package of program [1]. structural models were optimized and adsorption energies, band gap, charge...