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

Magnetostatic Boundary Conditions01:28

Magnetostatic Boundary Conditions

1.6K
An electric field suffers a discontinuity at a surface charge. Similarly, a magnetic field is discontinuous at a surface current. The perpendicular component of a magnetic field is continuous across the interface of two magnetic mediums. In contrast, its parallel component, perpendicular to the current, is discontinuous by the amount equal to the product of the vacuum permeability and the surface current. Like the scalar potential in electrostatics, the vector potential is also continuous...
1.6K
Symmetry in Maxwell's Equations01:28

Symmetry in Maxwell's Equations

4.1K
Once the fields have been calculated using Maxwell's four equations, the Lorentz force equation gives the force that the fields exert on a charged particle moving with a certain velocity. The Lorentz force equation combines the force of the electric field and of the magnetic field on the moving charge. Maxwell's equations and the Lorentz force law together encompass all the laws of electricity and magnetism. The symmetry that Maxwell introduced into his mathematical framework may not be...
4.1K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

2.8K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
2.8K
Differential Form of Maxwell's Equations01:17

Differential Form of Maxwell's Equations

1.2K
James Clerk Maxwell (1831–1879) was one of the significant contributors to physics in the nineteenth century. He is probably best known for having combined existing knowledge of the laws of electricity and the laws of magnetism with his insights to form a complete overarching electromagnetic theory, represented by Maxwell's equations. The four basic laws of electricity and magnetism were discovered experimentally through the work of physicists such as Oersted, Coulomb, Gauss, and...
1.2K
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

292
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
292
The Fluid Mosaic Model01:34

The Fluid Mosaic Model

177.2K
The fluid mosaic model was first proposed as a visual representation of research observations. The model comprises the composition and dynamics of membranes and serves as a foundation for future membrane-related studies. The model depicts the structure of the plasma membrane with a variety of components, which include phospholipids, proteins, and carbohydrates. These integral molecules are loosely bound, defining the cell’s border and providing fluidity for optimal function.
177.2K

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

Solid-Liquid Interfacial Free Energies from Atomistic Mean-Field Quantum Mechanical Calculations.

Journal of chemical theory and computation·2026
Same author

Correction Scheme for Molecular Total Energies From Quantum Phase Estimation Under Limited Qubit Resources.

Journal of computational chemistry·2026
Same author

A systematic study on carrier transport processes in charging olivine phosphates LiMPO<sub>4</sub> (M = Fe and Mn) by hybrid DFT calculations.

Physical chemistry chemical physics : PCCP·2025
Same author

Can intramolecular rotors govern the thermal conductivity of molecular materials?

The Journal of chemical physics·2025
Same author

Anharmonicity-induced thermal rectification of a single diblock molecular junction inspired by the Aviram-Ratner diode.

Nanoscale·2025
Same author

Computational dielectric spectroscopy on solid-solution interface by time-dependent voltage applied molecular dynamics simulation.

The Journal of chemical physics·2024

相关实验视频

Updated: Jan 18, 2026

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

基于哈密尔顿网格的QM/MM方法与平均场嵌入用于模拟任意板块几何.

Hiroshi Nakano1, Hisao Nakamura1

  • 1Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.

Journal of chemical theory and computation
|September 10, 2025
PubMed
概括

一种新的基于网格的平均场量子力学/分子力学 (QM/MM) 方法增强了固体表面模拟. 这种方法改善了统计抽样,并使复杂接口的有效,可靠的自由能量计算成为可能.

科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 表面科学是一门学科.

背景情况:

  • 量子力学/分子力学 (QM/MM) 对于模拟固体表面接口至关重要.
  • 平均场QM/MM提供高效的自由能量计算,但面临采样挑战.
  • 准确模拟界面原子配置对于理解材料特性至关重要.

研究的目的:

  • 开发基于网格的平均场QM/MM方法,用于增强的固体表面模拟.
  • 在任意模拟单元中实现复杂接口的灵活建模.
  • 提高在接口上的自由能量计算的效率和严格性.

主要方法:

  • 一种新的基于网格的平均场QM/MM方法,利用粒子网在分数坐标中.
  • 在网点上使用C^n类赋值函数 (n>=1) 对MM原子电荷分布.
  • 使用分配函数导数从总能量中分析导出QM-MM静电力.

主要成果:

  • 拟议的方法确保节能和正确的界面分布.
  • 通过长时间的模拟,可以实现介质原子的可靠动态.
  • 使用分析梯度进行数量严格的自由能量计算的可行性.

更多相关视频

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.0K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.9K

相关实验视频

Last Updated: Jan 18, 2026

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
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.0K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.9K

结论:

  • 基于网格的平均场QM/MM方法为模拟固体-介质接口提供了一个强大的框架.
  • 这一进步为复杂系统提供了准确和高效的自由能量计算.
  • 哈密尔顿形式主义确保了模拟动态的可靠性和准确性.