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Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

442
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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Dielectric Polarization in a Capacitor01:31

Dielectric Polarization in a Capacitor

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The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
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Continuous Charge Distributions01:17

Continuous Charge Distributions

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Imagine a bucket of water. It contains many molecules, of the order of 1026 molecules. Thus, although it contains discrete elements (molecules) at the microscopic level, macroscopically, it can be considered continuous. Small volume elements of water, infinitesimal compared to the bulk of the bucket's volume, still contain many molecules. Under this framework, quantized matter is approximated as continuous for practical purposes.
The electric charge can also be subjected to an analogical...
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Electric Field of Two Equal and Opposite Charges01:30

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Atoms generally contain the same number of positively and negatively charged particles, protons, and electrons. Hence, they are electrically neutral. However, the centers of the positive and negative charges do not always coincide. In such a scenario, the electric field of an atom may not be zero.
A separation of the positive and negative charges can lead to a weak, remnant effect of the positive and negative charges. The expectation is that the more the distance between the positive and...
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Second Uniqueness Theorem01:16

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Consider a region consisting of several individual conductors with a definite charge density in the region between these conductors. The second uniqueness theorem states that if the total charge on each conductor and the charge density in the in-between region are known, then the electric field can be uniquely determined.
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Molecular Shape and Polarity03:37

Molecular Shape and Polarity

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Dipole Moment of a Molecule
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Updated: Jul 25, 2025

Finite Element Modelling of a Cellular Electric Microenvironment
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统一的电荷流动极化模型

Frank Jensen1

  • 1Department of Chemistry, Aarhus University, Langelandsgade 140, Aarhus DK-8000, Denmark.

Journal of chemical theory and computation
|June 27, 2023
PubMed
概括
此摘要是机器生成的。

几种分子电极化模型具有共同的数学结构. 使用键软度参数化的电荷流模型为力场发展提供了首选的,局部化的方法.

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科学领域:

  • 计算化学是一种计算化学.
  • 分子建模分子建模
  • 理论物理学的理论物理.

背景情况:

  • 在分子系统中的电极化通常是使用原子之间的电荷流进行建模的.
  • 现有的模型在使用原子/键参数和硬度/软度概念方面有所不同.

研究的目的:

  • 在一个一般的数学框架下统一各种充电流模型.
  • 确定冗余并为这些模型提出一个可取的参数化策略.
  • 探索从初始计算中对力场的电荷选函数的推导.

主要方法:

  • 对现有的电荷流量模型进行数学分析.
  • 基于原子/键参数和硬度/软度的模型分类.
  • 使用ab initio方法计算电荷响应核.
  • 在零电荷子空间上投射选的库伦比矩阵.

主要成果:

  • 所有分析的电荷流模型都是单个基础数学结构的表现.
  • 一个ab initio电荷响应内核相当于投射到零电荷子空间上的反向选库伦比矩阵.
  • 一些现有的模型会出现冗余.
  • 结合软度参数化被证明是可取的,因为它在结合解离过程中具有局部性质和行为.

结论:

  • 一个统一的数学框架存在于各种电极化的电荷流模型.
  • 最初的电荷响应内核提供了一种途径,用于推导力场的电荷选函数.
  • 建议使用粘接软度进行参数化,因为它与粘接硬度相比具有优势的特性.