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相关概念视频

The Swing Equation01:21

The Swing Equation

700
The Swing Equation is a fundamental tool in power system dynamics, especially for analyzing the behavior of generating units like three-phase synchronous generators. This equation emerges from applying Newton's second law to the rotor of a generator, encompassing factors such as inertia, angular acceleration, and the interplay between mechanical and electrical torques.
In a steady-state operation, the mechanical torque (Τm) supplied to the generator is balanced by the electrical torque...
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Simple Harmonic Motion01:21

Simple Harmonic Motion

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Simple harmonic motion is the name given to oscillatory motion for a system where the net force can be described by Hooke's law. If the net force can be described by Hooke's law and there is no damping (by friction or other non-conservative forces), then a simple harmonic oscillator will oscillate with equal displacement on either side of the equilibrium position. To derive an equation for period and frequency, the equation of motion is used. The period of a simple harmonic oscillator...
10.5K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.0K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.0K
Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

129
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
129
Frequency of Spring-Mass System01:17

Frequency of Spring-Mass System

6.0K
One interesting characteristic of the simple harmonic motion (SHM) of an object attached to a spring is that the angular frequency, and the period and frequency of the motion, depend only on the mass and the force constant of the spring, and not on other factors such as the amplitude of the motion or initial conditions. We can use the equations of motion and Newton's second law to find the angular frequency, frequency, and period.
Consider a block on a spring on a frictionless surface. There...
6.0K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

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The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
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相关实验视频

Updated: Sep 17, 2025

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

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一种有效的缩放反旋转MP2方法用于周期系统.

Idan Haritan1, Xiao Wang2, Tamar Goldzak1

  • 1The Alexander Kofkin Faculty of Engineering, Bar-Ilan University, Ramat Gan 52900, Israel.

Journal of chemical theory and computation
|July 1, 2025
PubMed
概括

我们开发了一种高效的基于高斯的周期性缩放相反旋转的二次Møller-Plesset扰动理论 (SOS-MP2) 算法. 这种方法显著提高了研究具有大型单元细胞和复杂结构的材料的计算效率.

科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 量子力学就是量子力学.

背景情况:

  • 准确预测材料特性需要先进的量子力学方法.
  • 像Møller-Plesset扰动理论 (MP2) 这样的传统方法面临着大型系统的计算限制.
  • 之前的研究表明,SOS-MP2对材料特性具有卓越的预测准确性.

研究的目的:

  • 开发一种高效的基于高斯的周期性缩放相反旋转的第二阶Møller-Plesset扰动理论 (SOS-MP2) 算法.
  • 为了减少固态系统MP2计算的计算规模.
  • 为了使复杂的材料和缺陷结构的研究.

主要方法:

  • 基于高斯的周期性缩放的相反旋转二阶梅勒-普莱塞特扰动理论 (SOS-MP2).
  • 辨别身份近似 (RI) 与拉普拉斯变换技术 (LT) 相结合.
  • 对分子和固态系统的实施和测试,不同的系统大小,基础集和k点密度.

主要成果:

  • 一个高效的SOS-MP2算法与O(N^4) 缩放与原子的数量 (N).
  • 根据Brillouin区域中的k点数减少了缩放.
  • 与传统MP2相比,使用二烯分子晶体作为案例研究证明了效率的提高.

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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相关实验视频

Last Updated: Sep 17, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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结论:

  • 开发的SOS-RILT-MP2算法可以显著提高计算效率.
  • 这种方法促进了研究具有大型单元细胞的复杂材料.
  • 该算法是未来对材料属性和缺陷结构的研究的宝贵工具.