在超临界溶剂中二甲酸盐重组的动力学:化效应
M Mirakhory1, A Majumdar2, M Ihme2
1Department of Mechanical Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA.
超临界的可以在临界条件附近提高重组率. 在原子周围的团促进了这一过程,能量转移影响了重组动态.
科学领域:
- 化学动力学 化学动力学
- 材料科学 材料科学 材料科学
背景情况:
- 溶剂环境显著影响化学反应速率和动力学.
- 超临界溶剂为化学反应提供可调节的环境.
研究的目的:
- 在超临界的中研究二甲酸盐重组.
- 了解溶剂密度和聚类对反应动态的影响.
主要方法:
- 基于ReaxFF的分子动力学模拟.
- 分析局部密度,协调数和能量转移.
主要成果:
- 在超临界条件附近观察到的最高重组率.
- 在重新组合的原子周围,的局部密度显著更高 (全球≥2.5倍),形成集群.
- 从重组到周围的原子的动能转移得到证实.
结论:
- 子集群在促进初级双酸盐重组中发挥着至关重要的作用.
- 受压力和解离时间影响的扩散动力学决定了向二次重组的转变.
更多相关视频
11:27Single-Molecule Förster Resonance Energy Transfer Methods for Real-Time Investigation of the Holliday Junction Resolution by GEN1
Published on: September 18, 2019
11:30Recombination Dynamics in Thin-film Photovoltaic Materials via Time-resolved Microwave Conductivity
Published on: March 6, 2017
相关概念视频
E1 Reaction: Kinetics and Mechanism
Conservative Site-specific Recombination and Phase Variation
The recognition sites for Cre recombinase called LoxP...
Electrophilic Aromatic Substitution: Fluorination and Iodination of Benzene
Redox Titration: Iodimetry and Iodometry
Chemical Shift: Internal References and Solvent Effects
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Electrophilic Addition of HX to 1,3-Butadiene: Thermodynamic vs Kinetic Control
