一种种群平衡模型,用于共价有机框架合成的动力学
Howard Weatherspoon1, Baron Peters1,2
1Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
The Journal of chemical physics
|April 26, 2024
概括
一个种群平衡模型解释了共价有机框架 (COF) 合成动力学. 它预测了诱导时间和增长率的力量法关系,提供了对COF形成和潜在模型改进的见解.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 物理化学 物理化学
背景情况:
- 联有机框架 (COFs) 合成涉及复杂的核和生长过程.
- 了解这些动力学对于控制COF属性和可扩展性至关重要.
- 现有的模型可能无法完全捕捉COF形成中观察到的现象.
研究的目的:
- 为COF合成动力学开发一个种群平衡模型.
- 将第二阶级核和第一阶级生长率纳入.
- 为了获得单体度和COF片大小分布的明确解决方案.
主要方法:
- 开发了用于COF合成的人口平衡模型.
- 导出动力方程的隐式和显式分析解决方案.
- 对实验收益率与时间数据分析模型预测.
- 研究了诱导时间和初始增长率的权力法关系.
主要成果:
- 该模型预测了诱导时间 (tind) 和最大初始增长率 (dy/dtmax) 的功率定律关系.
- 导出了单体度和COF片大小随时间分布的明确解决方案.
- 确定了模型预测 (100%的收益率) 和实验观测 (30%-40%的收益率) 之间的差异.
结论:
- 人口平衡模型为了解COF核和生长动力学提供了一个框架.
- 模型预测提供了对实验参数的洞察,例如诱导时间和生长率.
- 需要进一步的模型扩展,以将预测的产量与实验数据相协调,并纳入诸如可溶性限制等因素.
相关概念视频
Radical Chain-Growth Polymerization: Mechanism
2.5K
The radical chain-growth polymerization mechanism consists of three steps: initiation, propagation, and termination of polymerization. The polymerization initiates when a free radical generated from the radical initiator adds to the unsaturated bond in the monomer. The unpaired electron of the free radical and one π electron in the unsaturated bond creates a σ bond between the free radical and the monomer. As a result, the other π electron in the unsaturated bond converts this...
2.5K
Ziegler–Natta Chain-Growth Polymerization: Overview
3.3K
Ziegler–Natta polymerization is another form of addition or chain‐growth polymerization used for synthesizing linear polymers over branched polymers. The catalyst used for polymerization is the Ziegler–Natta catalyst, named after Karl Ziegler and Giulio Natta, who developed it in 1953. This catalyst is an organometallic complex of titanium tetrachloride and triethyl aluminum, with the active form of the catalyst being an alkyl titanium compound. Using the Ziegler–Natta...
3.3K
MO Theory and Covalent Bonding
10.5K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.5K
Anionic Chain-Growth Polymerization: Mechanism
2.0K
The mechanism for anionic chain-growth polymerization involves initiation, propagation, and termination steps. In the initiation step, a nucleophilic anion, such as butyl lithium, initiates the polymerization process by attacking the π bond of the vinylic monomer. As a result, a carbanion, stabilized by the electron‐withdrawing group, is generated. The resulting carbanion acts as a Michael donor in the propagation step and attacks the second vinylic monomer, which acts as a Michael...
2.0K
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
681
Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
The first step is to identify all the chemical reactions involved, The...
681
Radical Chain-Growth Polymerization: Overview
2.4K
Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
2.4K


