the degree of aromaticity of mono-substituted derivatives of benzene has beeninvestigated using a new index based on electric field gradient index, by using two mechanicalquantum methods with gaussian 03. two different basis sets have applied to study and theresults compared. this strategy has demonstrated that, due to violation of symmetry in have pisystems,how the degree of aromaticity can ha...

A review of the literature on the calculation of electrostatic potentials, fields, and field gradients in systems consisting of charges and dipoles using the Ewald summation technique is presented. Discrepancies between the previous formulas are highlighted, and an error in the derivation of the reciprocal contributions to the electrostatic field and field gradient is corrected. The new formula...

this study aims to investigate and optimize the effects of the main parameters including the particle size, gravity and magnetic separation combination, high gradient magnetic separation, magnetic field intensity, shaking table slope, washing water flow, and electrostatic separation upon the rare earth element (ree) recoveries from iron mine waste. the electron microprobe showed that high amoun...

We investigate the response of bulk liquid water to a temperature gradient using nonequilibrium molecular dynamics simulations. It is shown that the thermal gradient polarizes water in the direction of the gradient, leading to a non-negligible electrostatic field whose origin lies in the water reorientation under nonequilibrium conditions. The dependence of the magnitude of the electrostatic fi...

This study aims to investigate and optimize the effects of the main parameters including the particle size, gravity and magnetic separation combination, high gradient magnetic separation, magnetic field intensity, shaking table slope, washing water flow, and electrostatic separation upon the rare earth element (REE) recoveries from iron mine waste. The electron microprobe showed that high amoun...

An ab initio MP2 vibrational Hamiltonian of HOD in an external electrostatic potential parametrized by the electric field and its gradient-tensor is constructed. By combining it with the fluctuating electric field induced by the D(2)O solvent obtained from molecular dynamics simulations, we calculate the infrared absorption of the O-H stretch. The resulting solvent shift and infrared line shape...

The filamentation instability driven by two spatially uniform and counterstreaming beams of charged particles in plasmas is modelled by a particle-in-cell (PIC) simulation. Each beam consists of the electrons and positrons. The four species are equally dense and they have the same temperature. The one-dimensional simulation direction is orthogonal to the beam velocity vector. The magnetic field...

The degree of aromaticity of mono-substituted derivatives of benzene has beeninvestigated using a new index based on electric field gradient index, by using two mechanicalquantum methods with Gaussian 03. Two different basis sets have applied to study and theresults compared. This strategy has demonstrated that, due to violation of symmetry in have pisystems,how the degree of aromaticity can ha...