离子在酸盐凝结反应中的作用从ab Initio分子动力学模拟
Thi H Ho1,2, Tuong Ha Do3, Hien Duy Tong4
1Laboratory for Computational Physics Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City 700000, Vietnam.
The journal of physical chemistry. B
|August 30, 2023
概括
化物离子 (Cl-) 在化物合成过程中增加了酸盐环形成的能量障碍. 这种离子抑制了三环的形成,有利于更大的酸寡合体,并影响反应途径.
科学领域:
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
- 计算化学计算化学
背景情况:
- 了解酸盐寡合化对于热酸盐合成至关重要.
- 离子 (Cl-) 在合成溶液中很常见,可以影响反应结果.
研究的目的:
- 为了研究离子 (Cl-) 对酸寡合物的作用.
- 阐明Cl-在调节热力学和运动参数中的作用.
主要方法:
- 使用了*ab initio*的分子动力学模拟.
- 包含明确的水分子来建模反应环境.
- 计算了酸环形成的自由能量障碍.
主要成果:
- 离子 (Cl-) 在所有酸寡合反应中增加自由能障碍.
- 在Cl-的存在下,四环结构形成具有最低的屏障 (73kJ/mol).
- 三环结构形成具有最高的屏障 (98kJ/mol),其中Cl-表示被抑制的形成.
结论:
- 化物离子 (Cl-) 通过抑制三环形成,起到化物合成中的结构指导作用.
- 通过改变热力学和动力学参数,Cl-有利于形成更大的酸寡合物.
- 该研究强调了离子对水态反应网络的影响,特别是键,在酸盐化学中.
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