Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

1.8K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity....
1.8K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

17.9K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
17.9K
Electrostatic Boundary Conditions01:16

Electrostatic Boundary Conditions

904
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
904
Van der Waals Interactions01:24

Van der Waals Interactions

70.0K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
70.0K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

709
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,...
709
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

13.4K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
13.4K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Good Practices for Simulation Studies Published in <i>The Journal of Physical Chemistry B</i>.

The journal of physical chemistry. B·2026
Same author

Mechanistic Insight into Conformational Control of Enzyme Activity by Genetically Encoded Metal-Responsive Switches.

Chembiochem : a European journal of chemical biology·2026
Same author

An Expanded Markov State Model-Transition Path Theory Framework for Ion Conduction Reactive Pathways through Membrane Channels.

The journal of physical chemistry letters·2026
Same author

Molecular Dynamics-Guided Design and Chemoproteomic Profiling of Covalent Kinase Activity Probes.

Journal of the American Chemical Society·2026
Same author

A theoretical framework for random acceleration molecular dynamics simulations.

The Journal of chemical physics·2026
Same author

GPU-Accelerated Implementation of Constant-pH Molecular Dynamics in NAMD.

Journal of chemical information and modeling·2025
Same journal

Revisiting crossed-correlated baths in open quantum systems simulated by HEOM or T-TEDOPA.

The Journal of chemical physics·2026
Same journal

Vesicle size and membrane composition control monomer transfer pathways in multicomponent lipid vesicles.

The Journal of chemical physics·2026
Same journal

Polaron-mediated exciton dynamics of P(NDI2OD-T2) unveiled by transient absorption spectroscopy under electrochemical conditions.

The Journal of chemical physics·2026
Same journal

Green-Kubo relation in a mesoscale odd fluid model.

The Journal of chemical physics·2026
Same journal

Nitrogenation of microscopic MoS2 surfaces by oxidation scanning probe lithography.

The Journal of chemical physics·2026
Same journal

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies.

The Journal of chemical physics·2026
查看所有相关文章

相关实验视频

Updated: Jan 9, 2026

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.7K

对于静电相互作用的质量为零的受约束分子动力学.

Federica Troni1, Davide Grassano1, Jayashree Narayan1,2,3

  • 1Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.

The Journal of chemical physics
|December 1, 2025
PubMed
概括
此摘要是机器生成的。

这项研究引入了用于分子动力学模拟的新实时空间方法,提高了大型系统的超级计算效率. 这种方法提供了线性扩展和比传统方法更快的融合.

更多相关视频

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

582
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

相关实验视频

Last Updated: Jan 9, 2026

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.7K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

582
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

科学领域:

  • 计算物理和化学 计算物理和化学
  • 分子动力学模拟的模拟.
  • 科学计算是科学计算.

背景情况:

  • 在大型分子动力学系统中评估静电力是计算密集的.
  • 目前的粒子网Ewald方法使用快速里叶变换 (FFTs),在处理器数量增加时面临可扩展性问题.
  • 现实空间方法提供了一个替代方案,但需要高效的Poisson方程解决者.

研究的目的:

  • 开发一种新的,可扩展的真实空间方法,用于分子动力学中的静电力评估.
  • 解决超级计算环境中基于FT的方法的局限性.
  • 为了实现更好的计算扩展,非常大的分子系统.

主要方法:

  • 介绍了一种新的实空间方法,利用扩展的拉格朗公式.
  • 处理网格点场值作为零惯性辅助变量.
  • 强制将离散的波桑方程作为动态约束,导致有效解决的线性系统.
  • 采用最先进的代解决方案,通过多网格方法展示线性扩展.

主要成果:

  • 这种新方法实现了线性缩放,优于粒子网Ewald方法的半对数缩放.
  • 与其他实时空间方法相比,该方法在代解决器周期中显示出更快的趋同.
  • 化NaCl的模拟验证了该方法在重现结构和运输特性方面的准确性.
  • 在非微不足道的基准系统上证明了线性缩放.

结论:

  • 开发的实时空间方法为在大分子动力学模拟中的静电力计算提供了一个高效和可扩展的替代方案.
  • 带有动态约束的扩展拉格朗日方法为解决波桑方程提供了一个强大的框架.
  • 这项工作有助于优化超级计算资源利用,用于复杂的科学模拟.