Generalization of the electrostatic potential function for an infinite charge distribution

2003 ◽  
Vol 71 (8) ◽  
pp. 813-815 ◽  
Author(s):  
G. Palma ◽  
R. Oyarzún ◽  
U. Raff
Keyword(s):  
Charge Distribution ◽  
Potential Function ◽  
Electrostatic Potential

Charge Distribution and Surface Properties of the Tobacco Mosaic Virus 4-nm Central-Pore

2012 ◽  
Author(s):  
Nikolay I. Rodionov ◽  
Shalabh C. Maroo
Keyword(s):  
Amino Acids ◽  
Tobacco Mosaic Virus ◽  
Mosaic Virus ◽  
Charge Distribution ◽  
Electrostatic Potential ◽  
Model Organism ◽  
Surface Characteristics ◽  
Exterior Surface ◽  
Central Pore ◽  
Poisson Boltzmann Equation

The uniform distribution of charged amino acids along the exterior surface of the tobacco mosaic virus (TMV) along with its unusual structural stability over a large pH and temperature range has made it a model organism for inorganic deposition and nanostructure fabrication studies on biomolecules. However, the potential engineering applications of the virus’s central pore, which is about 300 nm long and 4 nm in diameter, has been overlooked. We aim to expand TMV applications by understanding the surface characteristics of its central pore. We have identified the set of amino acids and atoms that create the surface of the pore, mapped the partial charge distribution of the pore using AMBER9 force fields, and determined the electrostatic potential of the pore surface through Coulomb’s law and Poisson-Boltzmann Equation (PBE). Our analysis has revealed that the pore contains a dense helical distribution of negatively charged glutamic amino acid residues, which results in a strong negative electrostatic potential across the pore. This can potentially be used for water filtration by creating overlapping electric double layer within the central pore.

scholarly journals Corrosion Inhibitive Potentials of some 2H-1-benzopyran-2-one Derivatives- DFT Calculations

2021 ◽  
Vol 11 (6) ◽  
pp. 13968-13981
Keyword(s):  
Charge Distribution ◽  
Metal Surface ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Effective Interaction ◽  
Basis Set ◽  
Mulliken Charge ◽  
Surface Mode ◽  
Adsorption Sites ◽  
Fukui Indices

There is an increased demand for metals and alloys because of their use in household appliances and industrial machines. However, they react with the environment and are consequently prone to loss of strength and durability owing to corrosion. In a bid to eradicate or control this, the use of corrosion inhibitors has been employed. Quantum chemical calculations have been used to predict the corrosion inhibitive potentials of novel molecules and probe into their metals' surface mode of action. Density functional theory was employed here with a polar basis set, 6-31G(d), to investigate the corrosion inhibitive potentials of some 2H-1- benzopyran-2-ones derivatives via their electronic properties, global reactivity descriptors, electrostatic potential maps, and Fukui indices. The energy gaps follow the order: c > e > a > d > b > g > f > h, indicative that compounds f and h would effectively protect metals’ surface against corrosion with the HOMO map essentially delocalized over the benzopyran-2-one moiety and the attached substituents while the LUMO plot shows a delocalization of the lowest vacant molecular orbitals over the entire benzopyran-2-one moiety. The asymmetric charge distribution on the inhibitors from the electrostatic potential maps indicates that each compound possesses reactive adsorption sites for bonding and back-bonding with the metal surface. The Mulliken charge distribution and the Fukui indices reveal that the adsorption of an inhibitor on a metal surface is not only via the heteroatoms like O, Cl, Br, and N. The contribution of carbon atoms as nucleophilic and electrophilic centers ensures effective interaction between a metal surface and the inhibitor and isolates the material from corroding environment.

scholarly journals Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models

2011 ◽  
Vol 116 (1) ◽  
pp. 490-504 ◽  
Author(s):  
Toon Verstraelen ◽  
Sergey V. Sukhomlinov ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier ◽  
Konstantin S. Smirnov
Keyword(s):  
Charge Distribution ◽  
Electrostatic Potential ◽  
Chemical Potential

Electrostatic potential due to a Fermi‐type charge distribution

1985 ◽  
Vol 53 (5) ◽  
pp. 450-453 ◽  
Author(s):  
Gentil Estévez ◽  
L. B. Bhuiyan
Keyword(s):  
Charge Distribution ◽  
Electrostatic Potential ◽  
Fermi Type

Static electric fields in vacuum

2018 ◽  
Author(s):  
J. Pierrus
Keyword(s):  
Charge Density ◽  
Charge Distribution ◽  
Electric Fields ◽  
Computer Algebra ◽  
Electrostatic Potential ◽  
Multipole Expansion ◽  
Integral Forms ◽  
Static Charge Distribution ◽  
Computer Algebra Software ◽  
Static Electric Fields

This chapter begins using Coulomb’s law to derive Maxwell’s electrostatic equations for a vacuum. In doing this, the integral forms of the electrostatic potential Ф and field E are obtained. These results are then used to determine Ф and E for various charge distributions possessing some symmetry: either via Gauss’s law or by directly integrating a known charge density over a line, surface or volume. Applications which require the use of computer algebra software (Mathematica) are included. A multipole expansion of the potential Ф leads to the various multipolemoments of a static charge distribution. Examples which deal with important properties like origin independence are presented. A range of questions and their solutions, not usually encountered in standard textbooks, appear in this chapter.

Charge distribution in Adsorbates

1996 ◽  
Author(s):  
Wolfgang Schmickler
Keyword(s):  
Charge Distribution ◽  
Electrostatic Potential ◽  
Metal Ion ◽  
Fundamental Problem ◽  
Specific Model ◽  
Formal Similarity ◽  
Individual Adsorption ◽  
Solvent Molecules ◽  
Rearrangement Processes ◽  
Macroscopic Quantity

The distribution of charges on an adsorbate is important in several respects: It indicates the nature of the adsorption bond, whether it is mainly ionic or covalent, and it affects the dipole potential at the interface. Therefore, a fundamental problem of classical electrochemistry is: What does the current associated with an adsorption reaction tell us about the charge distribution in the adsorption bond? In this chapter we will elaborate this problem, which we have already touched upon in Chapter 4. However, ultimately the answer is a little disappointing: All the quantities that can be measured do not refer to an individual adsorption bond, but involve also the reorientation of solvent molecules and the distribution of the electrostatic potential at the interface. This is not surprising; after all, the current is a macroscopic quantity, which is determined by all rearrangement processes at the interface. An interpretation in terms of microscopic quantities can only be based on a specific model. There is a formal similarity between adsorption and reactions such as metal deposition which gives rise to the concept of electrosorption valence. Consider the deposition of a metal ion of charge number z on an electrode of the same material.

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