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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.4K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
42.4K
Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy03:07

Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy

27.6K
The kinetic molecular theory qualitatively explains the behaviors described by the various gas laws. The postulates of this theory may be applied in a more quantitative fashion to derive these individual laws.
27.6K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.4K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.4K
Van der Waals Equation01:10

Van der Waals Equation

4.2K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.2K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

34.6K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
34.6K
Internal Energy01:29

Internal Energy

4.8K
The internal energy of a thermodynamic system is the sum of the kinetic and potential energies of all the molecules or entities in the system. The kinetic energy of an individual molecule includes contributions due to its rotation and vibration, as well as its translational energy. The potential energy is associated only with the interactions between one molecule and the other molecules of the system. Neither the system's location nor its motion is of any consequence as far as the internal...
4.8K

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

Elastic Tensors from Pairwise Energy Frameworks in Molecular Crystals.

Journal of chemical theory and computation·2026
Same author

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.

Journal of chemical theory and computation·2025
Same author

Observation of a guest-free Si<sub>46</sub> clathrate-I framework from Ba<sub>8-x</sub>Si<sub>46</sub> upon in situ vacuum heating.

Nature communications·2025
Same author

Ab initio machine-learning simulation of calcium carbonate from aqueous solutions to the solid state.

Proceedings of the National Academy of Sciences of the United States of America·2025
Same author

Disentangling autoencoders and spherical harmonics for efficient shape classification in crystal growth simulations.

Communications physics·2025
Same author

Atomistic insight into the interaction of aspartic acid species with calcium carbonate: model development.

Faraday discussions·2025

相关实验视频

Updated: Jul 12, 2025

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

8.5K

一个可转移的量子力学能量模型用于分子间相互作用,使用单个经验参数.

Peter R Spackman1, Mark A Spackman2, Julian D Gale1

  • 1School of Molecular and Life Sciences, Curtin University, Perth, Western Australia 6845, Australia.

IUCrJ
|October 30, 2023
PubMed
概括

一个新的单参数模型 (CE-1p) 准确计算了分子晶体中的分子间相互作用. 该模型通过结合先进的分散和极化处理来改进以前的方法,为晶体特性提供可靠的预测.

关键词:
计算建模计算建模分子间相互作用的分子间相互作用.格子能量的格子能量的能量.分子晶体的分子晶体.

更多相关视频

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

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

Published on: July 19, 2019

6.3K
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.6K

相关实验视频

Last Updated: Jul 12, 2025

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

8.5K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

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

Published on: July 19, 2019

6.3K
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.6K

科学领域:

  • 计算化学是一种计算化学.
  • 材料科学是一种材料科学.
  • 固态物理 固态物理

背景情况:

  • 了解分子间相互作用对于预测分子晶体特性至关重要.
  • 现有的模型往往需要复杂的参数化,或者在各种元素中难以准确.

研究的目的:

  • 为分子晶体引入一种新的,简化的单参相互作用能量模型 (CE-1p).
  • 提高计算分子间力,结晶的驱动力和弹性的精度.

主要方法:

  • 开发了CE-1p模型,扩展了CrystalExplorer能源模型.
  • 使用密度函数理论 (DFT) 计算 (ωB97M-V/def2-QZVP) 对来自147个晶体结构的1157个相互作用进行校准模型.
  • 纳入了交换孔双极模型 (XDM) 用于分散和极化,以及有效核心潜力 (ECP) 用于广泛的元素适用性 (H到Rn).

主要成果:

  • CE-1p模型表现出卓越的性能,与最先进的DFT方法相美.
  • 对于分子晶格能量 (X23集) 达到3.6kJ/mol的平均绝对偏差.
  • 对分子间相互作用 (S66x8基准集) 显示出根平均平方偏差为3.3kJ/mol.

结论:

  • CE-1p模型为计算分子晶体中的分子间相互作用提供了一种统一而准确的方法.
  • 该模型的性能验证了其用于预测晶体属性的实用性,并为计算密集型DFT方法提供了有价值的替代方案.
  • 为其应用和与其他模型 (如GFN2-xTB) 的比较提供了建议.