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相关概念视频

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

472
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,...
472
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

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Dipole Moment of a Molecule
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Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

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The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
14.3K
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

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Bond Polarity
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Intermolecular Forces03:13

Intermolecular Forces

61.3K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
61.3K
Induced Electric Dipoles01:28

Induced Electric Dipoles

4.4K
A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
4.4K

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相关实验视频

Updated: Sep 16, 2025

Assembly and Characterization of Polyelectrolyte Complex Micelles
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Assembly and Characterization of Polyelectrolyte Complex Micelles

Published on: March 2, 2020

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一个简单的,可极化,刚性,三点水模型,使用直接极化近似方法.

Liangyue W Drew1, Michael K Gilson2

  • 1Department of Chemistry and Biochemistry, University of California, San Diego, California 92093, United States.

Journal of chemical theory and computation
|July 7, 2025
PubMed
概括

我们介绍dPol,一个新的极化水模型,它在适度的计算成本下提供了比非极化模型更好的准确性. 这种高效的模型可以更快地对生物分子系统进行模拟.

科学领域:

  • 计算化学的计算化学
  • 分子建模分子建模
  • 物理化学 物理化学

背景情况:

  • 准确的分子模型对于模拟复杂系统至关重要.
  • 现有的极化水模型往往会产生大量的计算成本.
  • 非极化模型虽然高效,但缺乏捕捉电子极化效应的准确性.

研究的目的:

  • 开发一种新的3点,刚性,极化水模型,命名为dPol.Pol.
  • 与广泛使用的非极化模型相比,实现更高的准确性.
  • 通过允许更大的时间步骤来实现生物分子系统的高效模拟.

主要方法:

  • 使用极化直接近似的方法开发了dPol.
  • 从量子化学计算中推导出部分电荷和极化能力.
  • 调整了Lennard-Jones参数和几何,以复制实验液体特性.

主要成果:

  • 在中等成本 (∼3× TIP3P) 的成本下,dPol的精度与可偏化的模型相提并论.
  • 该模型支持2 fs时间步骤与传统的分子动力学集成器.
  • dPol精确地复制了关键的物理性质,包括介电常数,蒸发热量和传输特性,如扩散和粘度.

更多相关视频

Studying Soft-matter and Biological Systems over a Wide Length-scale from Nanometer and Micrometer Sizes at the Small-angle Neutron Diffractometer KWS-2
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Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR
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Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR

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Last Updated: Sep 16, 2025

Assembly and Characterization of Polyelectrolyte Complex Micelles
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Studying Soft-matter and Biological Systems over a Wide Length-scale from Nanometer and Micrometer Sizes at the Small-angle Neutron Diffractometer KWS-2
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Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR
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Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR

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结论:

  • dPol为模拟水提供了准确性和效率的平衡.
  • 该模型与有机分子的极化模型兼容,方便异质系统模拟.
  • 在生物和制药应用中,dPol提供了将电子极化性整合到力场中的基础.