通过异质连接体结合,模拟类的分离通过
Kevin Leung1, Anastasia G Ilgen1
1Geochemistry Department, MS 0750, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA. kleung@sandia.gov.
Physical chemistry chemical physics : PCCP
|July 17, 2024
概括
计算方法预测了分离应用中的胺选择性. 密度函数理论和分子动力学模拟计算了差异的结合能,有助于设计对坦化离子有选择性的材料.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 兰化物元素具有独特的特性,对于各种应用至关重要.
- 兰化物经常在矿石中共存,由于它们的化学相似性,这就造成了重大分离挑战.
- 精确预测兰他尼德结合能量对于开发选择性分离材料至关重要.
研究的目的:
- 开发用于预测胺选择性的计算方法.
- 计算具有不同连接体和环境的兰坦化离子 (Ln3+) 的差异性结合能 (ΔΔE) 和自由能 (ΔΔG).
- 为了指导材料的设计,以高效地分离兰化物.
主要方法:
- 应用初始分子动力学 (AIMD) 和密度函数理论 (DFT) 模拟.
- 计算了差异性约束能 (ΔΔE) 和自由能 (ΔΔG),以避免计算上昂贵的绝对值.
- 用于水淹没系统的扰动性AIMD和用于协调的静态DFT.
主要成果:
- 开发了一种方法来计算类离子 (Ln3+) 选择性的差异性结合能 (ΔΔE) 和自由能 (ΔΔG).
- 确定负电荷联体对比中性水分子,对较重的兰坦化物具有更高的选择性.
- 发现氨基团是兰他尼德结合的无效连接体.
结论:
- 计算模拟提供了一种可行的方法来预测和增强胺选择性.
- 这些发现为设计用于化物分离和回收的新材料提供了洞察力.
- 使用多个连接体的合作结合策略可以进一步提高兰他尼德的选择性.
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