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

Energy Conservation and Bernoulli's Equation01:16

Energy Conservation and Bernoulli's Equation

8.9K
Applying the conservation of energy principle or the work-energy theorem to an incompressible, inviscid fluid in laminar, steady, irrotational flow leads to Bernoulli's equation. It states that the sum of the fluid pressure, potential, and kinetic energy per unit volume is constant along a streamline.
All the terms in the equation have the dimension of energy per unit volume. The kinetic energy per unit volume is called the kinetic energy density, and the potential energy per unit volume is...
8.9K
Stress Concentrations in Circular Shafts01:18

Stress Concentrations in Circular Shafts

170
Consider the elastic torsion formula, which applies to a circular shaft with a consistent cross-section. This formula assumes that the shaft's ends are loaded with rigid plates firmly attached. However, in many cases, torques are applied to the shaft through mechanisms like flange couplings or gears, which are connected by keys inserted into keyways. This application method modifies the stress distribution near the point of torque application, causing it to deviate from the distributions...
170
Adiabatic Processes for an Ideal Gas01:18

Adiabatic Processes for an Ideal Gas

3.1K
When an ideal gas is compressed adiabatically, that is, without adding heat, work is done on it, and its temperature increases. In an adiabatic expansion, the gas does work, and its temperature drops. Adiabatic compressions actually occur in the cylinders of a car, where the compressions of the gas-air mixture take place so quickly that there is no time for the mixture to exchange heat with its environment. Nevertheless, because work is done on the mixture during the compression, its...
3.1K
Conservation of Angular Momentum: Application01:18

Conservation of Angular Momentum: Application

10.9K
A system's total angular momentum remains constant if the net external torque acting on the system is zero. Examples of such systems include a freely spinning bicycle tire that slows over time due to torque arising from friction, or the slowing of Earth's rotation over millions of years due to frictional forces exerted on tidal deformations. However in the absence of a net external torque, the angular momentum remains conserved. The conservation of angular momentum principle requires a...
10.9K
Unsymmetric Loading of Thin-Walled Members: Problem Solving01:07

Unsymmetric Loading of Thin-Walled Members: Problem Solving

103
The shear center of a channel section with uniform thickness, height, and width, is determined by computing the shear force in the member and calculating the moments of inertia of the sections.
To compute the shear forces, find the shear flow at a specific distance from the endpoint using the vertical shear and the moment of inertia values. The total shear force on the flange is calculated by integrating the shear flow from one end of the flange to the other.
Next, calculate the moments of...
103
Conservation of Angular Momentum01:09

Conservation of Angular Momentum

10.2K
A system's total angular momentum remains constant if the net external torque acting on the system is zero. Considering a system that consists of n tiny particles, the angular momentum of any tiny particle may change, but the system's total angular momentum would remain constant. The principle of conservation of angular momentum only considers the net external torque acting on the system. While there are internal forces exerted by different particles within the system that also produce...
10.2K

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

Ultrafast proton transfer in a photoionized glycine by a mixed quantum-classical and quantum dynamics.

The Journal of chemical physics·2025
Same author

Growing and linking optimizers: synthesis-driven molecule design.

Briefings in bioinformatics·2025
Same author

Unravelling the Role of Uncommon Hydrogen Bonds in Cyclodextrin Ferrociphenol Supramolecular Complexes: A Computational Modelling and Experimental Study.

International journal of molecular sciences·2023
Same author

Quantum Kinetic Rates within the Nonequilibrium Steady State.

Journal of chemical theory and computation·2023
Same author

Variational Approach for Linearly Dependent Moving Bases in Quantum Dynamics: Application to Gaussian Functions.

Journal of chemical theory and computation·2022
Same author

Controlling energy conservation in quantum dynamics with independently moving basis functions: Application to multi-configuration Ehrenfest.

The Journal of chemical physics·2022
Same journal

Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

Journal of chemical theory and computation·2026
Same journal

Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large Molecules.

Journal of chemical theory and computation·2026
Same journal

Special Topics: Developments of Theoretical and Computational Chemistry Methods in Asia.

Journal of chemical theory and computation·2026
Same journal

Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules.

Journal of chemical theory and computation·2026
Same journal

Many-Body Theory Predictions of Positron Binding Energies in Five-Membered Heterocycles Involving N, O, S, and NH Substituents.

Journal of chemical theory and computation·2026
Same journal

<i>opt</i>-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic Differentiation.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jun 23, 2025

Optical Coherence Tomography Based Biomechanical Fluid-Structure Interaction Analysis of Coronary Atherosclerosis Progression
13:07

Optical Coherence Tomography Based Biomechanical Fluid-Structure Interaction Analysis of Coronary Atherosclerosis Progression

Published on: January 15, 2022

3.9K

优化形交叉点,而无需明确使用非形合器.

Juan Sanz García1, Rosa Maskri1, Alexander Mitrushchenkov1

  • 1Univ Gustave Eiffel, Univ Paris Est Creteil, CNRS, UMR 8208, MSME, F-77454 Marne-la-Vallée, France.

Journal of chemical theory and computation
|June 18, 2024
PubMed
概括
此摘要是机器生成的。

我们开发了两种新方法,在不需要导数合 (DC) 计算的情况下,优化最小能量形交叉点 (MECI) 的分子几何结构. 这些方法利用正方位能量差异的赫西安来实现高效的MECI优化.

更多相关视频

Finite Element Modeling for the Simulation of the Quasi-Static Compression of Corrugated Tapered Tubes
06:34

Finite Element Modeling for the Simulation of the Quasi-Static Compression of Corrugated Tapered Tubes

Published on: January 6, 2023

1.6K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

相关实验视频

Last Updated: Jun 23, 2025

Optical Coherence Tomography Based Biomechanical Fluid-Structure Interaction Analysis of Coronary Atherosclerosis Progression
13:07

Optical Coherence Tomography Based Biomechanical Fluid-Structure Interaction Analysis of Coronary Atherosclerosis Progression

Published on: January 15, 2022

3.9K
Finite Element Modeling for the Simulation of the Quasi-Static Compression of Corrugated Tapered Tubes
06:34

Finite Element Modeling for the Simulation of the Quasi-Static Compression of Corrugated Tapered Tubes

Published on: January 6, 2023

1.6K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学计算化学
  • 理论化学 理论化学

背景情况:

  • 最小能量形交叉点 (MECI) 对于理解光化学中的非adiabatic过程至关重要.
  • 优化MECI几何通常需要对衍生合 (DC) 的知识,这在计算上可能是昂贵的.
  • 开发用于MECI优化的无衍生合方法是非常可取的.

研究的目的:

  • 介绍两种新的,无衍生合的方法来优化最小能量圆交叉 (MECI) 分子几何学.
  • 通过小分子系统和特定具有挑战性的案例来证明这些方法的有效性.

主要方法:

  • 拟议的方法使用拉格朗奇乘数来优化MECI.
  • 一种方法采用了导数合 (DC) 的近似计算.
  • 第二种方法完全避免了对直流计算的需要,依赖于二次能量差异的赫西安.

主要成果:

  • 这两种方法都成功地优化了测试分子系统的MECI几何形状.
  • 这些方法表现出与现有技术相匹配或优于现有技术的性能.
  • 里胺的S1/S2 MECI和银色剪切器的S0/S1 MECI已成功优化和表征.

结论:

  • 开发的无衍生合方法为MECI几何优化提供了高效可靠的替代方案.
  • 这些方法为研究复杂分子系统中的非adiabatic动态提供了有价值的工具.
  • 基于二次能量差异的赫森方程的方法对未来的应用特别有希望.