Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane

2020 ◽  
Vol 120 (12) ◽  
Author(s):  
Shuangfei Zhu ◽  
Qiang Gan ◽  
Nianshou Cheng ◽  
Changgen Feng
Keyword(s):  
Electrostatic Potential ◽  
Electron Structure ◽  
Conformational Transformations

Ti L-Spectrum XANES and Electron Structure of the System Ti-Al-C

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-281-C2-282 ◽  
Author(s):  
V. V. Ilyasov ◽  
I. Ya. Nikiforov ◽  
Yu. V. Ilyasov
Keyword(s):  
Electron Structure

Measurement System of Surface Electrostatic Potential on Insulation Board in Vacuum and its Application

2012 ◽  
Vol 132 (1) ◽  
pp. 95-100
Author(s):  
Hiroshi Morita ◽  
Ayumu Hatanaka ◽  
Toshiyuki Yokosuka ◽  
Yoshitaka Seki ◽  
Yoshiaki Tsumuraya ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Measurement System ◽  
Surface Electrostatic Potential

VISUAL DESIGN TOOL FOR ELECTROSTATIC LELSES

2014 ◽  
Vol 5 (2) ◽  
pp. 778-789
Author(s):  
Hassan Nouri Al-Obaidi ◽  
Ali A. Rashead Al-Azawy
Keyword(s):  
Programming Languages ◽  
Electrostatic Potential ◽  
Electric Energy ◽  
Visual Basic ◽  
Visual Programming ◽  
Design Tool ◽  
Mesh Point ◽  
Visual Design ◽  
Computational Tool ◽  
Electrostatic Lenses

Current research presents a visual-computational tool to design and investigate round electrostatic lenses in sense of analysis procedure. The finite elements methods is adopted to find the electrostatic potential in the lens region. Laplace’s equation is first replaced by a certain functional which physically represent the electric energy stored in the electric field. This functional is then minimized at each mesh point with respect to the nearest eight ones. This minimization process is proved to be entirely equivalent to solving Laplace’s equation. The requirement that the functional being minimized is then yields a set of nine point equations which inter relate the potentials at adjacent mesh points. Finally this set of equations is solved to find the electrostatic potential at each mesh point in the region of the lens under consideration. The procedure steps mention above are coded to program written in visual basic. Hence an interface tool for analyzing and designing electrostatic lenses has been built up. Designing results proved that the introduced tools has an excellent outputs in comparison with the others written in not visual programming languages. Furthermore it easier for researchers and designer to use such a tool over their counterpart ones.

Surfactant Impurities Can Explain the Jones-Ray Effect

2018 ◽  
Author(s):  
Timothy Duignan ◽  
Marcel Baer ◽  
Christopher Mundy
Keyword(s):  
Surface Tension ◽  
Electrostatic Potential ◽  
Driving Forces ◽  
Salt Water ◽  
Fundamental Property ◽  
Apparent Contradiction ◽  
Low Salt ◽  
Air Water Interface ◽  
Added Salt ◽  
Effect Of Surface

<div> <p> </p><div> <div> <div> <p>The surface tension of dilute salt water is a fundamental property that is crucial to understanding the complexity of many aqueous phase processes. Small ions are known to be repelled from the air-water surface leading to an increase in the surface tension in accordance with the Gibbs adsorption isotherm. The Jones-Ray effect refers to the observation that at extremely low salt concentration the surface tension decreases in apparent contradiction with thermodynamics. Determining the mechanism that is responsible for this Jones-Ray effect is important for theoretically predicting the distribution of ions near surfaces. Here we show that this surface tension decrease can be explained by surfactant impurities in water that create a substantial negative electrostatic potential at the air-water interface. This potential strongly attracts positive cations in water to the interface lowering the surface tension and thus explaining the signature of the Jones-Ray effect. At higher salt concentrations, this electrostatic potential is screened by the added salt reducing the magnitude of this effect. The effect of surface curvature on this behavior is also examined and the implications for unexplained bubble phenomena is discussed. This work suggests that the purity standards for water may be inadequate and that the interactions between ions with background impurities are important to incorporate into our understanding of the driving forces that give rise to the speciation of ions at interfaces. </p> </div> </div> </div> </div>

Analysis of Retention Time Degradation Caused by Electrostatic Potential Variation between Adjacent Bit-Line and Adjacent Contact Node in DRAM

2016 ◽  
Author(s):  
Jungil Mok ◽  
Byungki Kang ◽  
Daesun Kim ◽  
Hongsun Hwang ◽  
Sangjae Rhee ◽  
...  
Keyword(s):  
Electric Field ◽  
Electrostatic Potential ◽  
Critical Dimension ◽  
Data Retention ◽  
Signal Line ◽  
Adjacent Node ◽  
Storage Node ◽  
Retention Characteristics ◽  
Node Voltage ◽  
The Relationship

Abstract Systematic retention failure related on the adjacent electrostatic potential is studied with sub 20nm DRAM. Unlike traditional retention failures which are caused by gate induced drain leakage or junction leakage, this failure is influenced by the combination of adjacent signal line and adjacent contact node voltage. As the critical dimension between adjacent active and the adjacent signal line and contact node is scaled down, the effect of electric field caused by adjacent node on storage node is increased gradually. In this paper, we will show that the relationship between the combination electric field of adjacent nodes and the data retention characteristics and we will demonstrate the mechanism based on the electrical analysis and 3D TCAD simulation simultaneously.

Conformational Stability, FMO, NMR, MEP and NBO Analysis of 2,5-Di-methyl-2,5-bis(methylthio)-1,4-dithiane and Dimethoxy compounds by DFT Approach

2021 ◽  
Vol 17 ◽  
Author(s):  
Nasrin Masnabadi
Keyword(s):  
Computational Methods ◽  
Electrostatic Potential ◽  
Conformational Stability ◽  
Nbo Analysis ◽  
Dft Methods ◽  
Geometrical Properties ◽  
Stereoelectronic Effect ◽  
Nmr Parameters ◽  
Electron Transfers ◽  
Stability Energy

Abstract: Conformational behaviors of 2,5-dimethoxy-2,5-dimethyl-1,4-dithiane (compound 1) and 2,5-dimethyl-2,5-bis (methylthio)-1,4-dithiane (compound 2) investigated by computational methods including B3LYP/6-311+G** and M06-2X/6-311+G** levels of theory and NBO analysis. The stereoelectronic effect of axial, axial (ax, ax) and equatorial, equa-torial (eq, eq) conformations were studied using NBO analysis. Using NBO analysis, the values of the stereoelectronic effects were calculated through the energy of stability associated with the electron transfers of compounds 1 and 2. The results showed that the eq, eq conformations of the studied compounds were more stable than their corresponding ax, ax conformations, and LP2X→σS1-C2 and LP2S→σ*C2-X electron transfers play important roles in the conformational be-havior of the studied compounds. The main purpose of the present work was to study the effects of stereoelectronic inter-actions and steric on the conformational superiority of the di-methoxy (compound 1) and di-thiomethyl compounds (com-pound 2). Thus, the values of resonance stability energy, non-diagonal elements, and orbital populations were investigated. Also, active electrophilic and nucleophilic centers were identified using fronting orbitals analysis obtained by DFT methods. The electrostatic potential maps of the title compounds were investigated at the B3LYP/6-311+G* level of theory. All of the NMR parameters and geometrical properties of both compounds were determined in this study.

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