A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+in aqueous solution

2013 ◽  
Vol 15 (5) ◽  
pp. 1621-1631 ◽  
Author(s):  
Kęstutis Aidas ◽  
Hans Ågren ◽  
Jacob Kongsted ◽  
Aatto Laaksonen ◽  
Francesca Mocci
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Liquid Phase ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient

scholarly journals Radiation Effects On Mammalian DNA - PAC Method And Theory

2019 ◽  
Vol 10 ◽  
pp. 35
Author(s):  
E. P. Tsoulou ◽  
C. A. Kalfas
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Hyperfine Interaction ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Angular Correlation ◽  
Radiation Effects ◽  
Calf Thymus ◽  
Γ Rays ◽  
The Subject

The flexibility of DNA and its molecular dynamics have been the subject of various studies. One of the techniques that have been employed is the PAC method, which is considered as a valuable tool for such studies. In PAC experiments we can detect the angular correlation of two γ rays emitted in succession by a radioactive probe. Using the hyperfine interaction of the probe with it's surrounding electric field gradient we can obtain information about the dynamics of the molecules to which the probe is attached. In this work, for the PAC measurements, we use m I n which is added in a buffered solution of calf thymus DNA, exposed to various doses (0- 80 Gy) of 7-rays.

Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

2021 ◽  
Author(s):  
Samuel Silva dos Santos ◽  
Michel L. Marcondes ◽  
Ivan P. Miranda ◽  
Pedro Rocha-Rodrigues ◽  
Lucy Vitória Credidio Assali ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Electric Polarization ◽  
Double Perovskites

An ab-initio study for several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskites structures is here presented. The focus is on the correlation between the electric...

AlN Nanotubes: A DFT Study of Al-27 and N-14 Electric Field Gradient Tensors

2007 ◽  
Vol 62 (12) ◽  
pp. 711-715 ◽  
Author(s):  
Ahmad Seif ◽  
Mahmoud Mirzaei ◽  
Mehran Aghaie ◽  
Asadollah Boshra
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Basis Sets ◽  
B3lyp Method ◽  
Package Program ◽  
Nqr Parameters

Density functional theory (DFT) calculations were performed to calculate the electric field gradient (EFG) tensors at the sites of aliminium (27Al) and nitrogen (14N) nuclei in an 1 nm of length (6,0) single-walled aliminium nitride nanotube (AlNNT) in three forms of the tubes, i. e. hydrogencapped, aliminium-terminated and nitrogen-terminated as representatives of zigzag AlNNTs. At first, each form was optimized at the level of the Becke3,Lee-Yang-Parr (B3LYP) method, 6-311G∗∗ basis set. After, the EFG tensors were calculated at the level of the B3LYP method, 6-311++G∗∗ and individual gauge for localized orbitals (IGLO-II and IGLO-III) types of basis sets in each of the three optimized forms and were converted to experimentally measurable nuclear quadrupole resonance (NQR) parameters, i. e. quadrupole coupling constant (qcc) and asymmetry parameter (ηQ). The evaluated NQR parameters revealed that the considered model of AlNNT can be divided into four equivalent layers with similar electrostatic properties.With the exception of Al-1, all of the three other Al layers have almost the same properties, however, N layers show significant differences in the magnitudes of the NQR parameters in the length of the nanotube. Furthermore, the evaluated NQR parameters of Al-1 in the Al-terminated form and N-1 in the N-terminated form revealed the different roles of Al (base agent) and of N (acid agent) in AlNNT. All the calculations were carried out using the GAUSSIAN 98 package program.

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