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

SN2 Reaction: Kinetics02:14

SN2 Reaction: Kinetics

8.3K
Kinetic Studies and Significance
In a chemical reaction, a relationship exists between the concentration of reactants and the rate at which the reaction proceeds. The study to measure this relationship is known as the kinetics of a chemical reaction. Kinetic studies are used to deduce the rate law of a chemical reaction, which provides information about the species involved during the transition state of the rate-determining step. Thus, kinetic studies help to derive the mechanism of a...
8.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
Electron Affinity03:07

Electron Affinity

35.3K
The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
35.3K
Intermolecular Forces03:13

Intermolecular Forces

58.0K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.0K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.2K
VSEPR Theory for Determination of Electron Pair Geometries
34.2K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

41.8K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
41.8K

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

Mechanical Ventilation-Associated Changes in Hippocampal Electroencephalogram: A Cross-Species Study in Humans and Rats.

CNS neuroscience & therapeutics·2026
Same author

Knockout of acod1 promotes liver regeneration after hepatectomy by promoting fatty acid mobilization.

Biochemical and biophysical research communications·2026
Same author

Rapid Starch Particle Sizing by YOLOv8n.

Current research in food science·2026
Same author

Acupuncture promotes post-stroke angiogenesis and neuroprotection through regulation of the DLL4/Notch1 signaling pathway.

Histology and histopathology·2026
Same author

Cucurbituril-based anion-conducting membranes with supramolecular nanopores.

Nature·2026
Same author

The overlooked promotion of electricity generation by electrochemically active bacteria using chitosan.

Talanta·2026

相关实验视频

Updated: Jun 16, 2025

Research and Development of High-performance Explosives
10:33

Research and Development of High-performance Explosives

Published on: February 20, 2016

17.5K

基于分子动力学方法的潜在能量材料CL-20/DNAN高温爆炸物的理论研究.

Jihang Du1, Baoguo Wang2, Yafang Chen1

  • 1School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, China.

Journal of molecular modeling
|August 19, 2024
PubMed
概括

研究人员探索了六二氧化 (CL-20) /2,4-丁二氧化 (DNAN) 的eutectics. 摩尔比为4:6显示出最大的附着力,表明一种具有中间反应性和优良机械性能的新型不敏感的高能材料.

关键词:
在 CL-20 中,我们可以看到 CL-20 .同晶体爆炸性爆炸物DNAN DNAN 这是一个很好的例子.分子动力学分子动力学

更多相关视频

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

8.1K
Preparation and Reactivity of Gasless Nanostructured Energetic Materials
09:50

Preparation and Reactivity of Gasless Nanostructured Energetic Materials

Published on: April 2, 2015

10.2K

相关实验视频

Last Updated: Jun 16, 2025

Research and Development of High-performance Explosives
10:33

Research and Development of High-performance Explosives

Published on: February 20, 2016

17.5K
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

8.1K
Preparation and Reactivity of Gasless Nanostructured Energetic Materials
09:50

Preparation and Reactivity of Gasless Nanostructured Energetic Materials

Published on: April 2, 2015

10.2K

科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学计算化学
  • 能量材料 能量材料

背景情况:

  • 研究了用于高能材料改造的六二氧化 (CL-20) 和2,4-丁二氧化 (DNAN) 的优化形成.
  • 探索了 9:1 到 1: 9 的摩尔比率,分析了分子相互作用,力和物理特征.
  • 检查了静电电荷分布,揭示了CL-20和DNAN之间的分子间相互作用比自我关联的粒子更强.

研究的目的:

  • 为了确定CL-20/DNAN优质形成的最佳条件.
  • 为了预测CL-20,DNAN及其菌混合物的爆炸特征和副产品.
  • 为了描述由此产生的超性爆炸物的特性.

主要方法:

  • 使用材料工作室运用密度函数理论和分子动力学 (MD) 模拟.
  • 使用COMPASS力场在295 K的同热同热 (NPT) 组合中进行了2ns MD模拟,时间步骤为1 fs,使用COMPASS力场.
  • 使用EXPLO-5软件来预测爆炸特征和产品.

主要成果:

  • 在4:6摩尔比率 (CL-20:DNAN) 观察到的最大附着力,表明由静电力和范德瓦尔斯力驱动的高温形成可能性.
  • 与单个组件相比,CL-20/DNAN 体 (4:6 比率) 具有中等反应性和优越的机械性能.
  • 这种4:6欧特克的引爆性能处于纯CL-20和DNAN之间.

结论:

  • 这项研究证实了CL-20/DNAN脱水形成的可信性,特别是在4:6的摩尔比率.
  • 鉴定到的体是一种新型不敏感的高能材料,具有平衡的反应性和机械稳定性.
  • 计算方法为设计和预测新能量材料配方的特性提供了可靠的途径.