基于分子极性指数的低级煤漂浮采集器选和性能研究
Lei Zhang1, Shengyu Liu2,3, Beilei Sun1
1College of Mining Engineering, Taiyuan University of Technology, Taiyuan, 030024, Shanxi, China.
Journal of molecular modeling
|September 10, 2024
概括
研究人员开发了一种新的选原理,用于低级煤漂浮采集器. 分子极性指数有效地识别出高效的极性聚变体,其性能优于疏水性指数.
科学领域:
- 矿物加工 矿物加工
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
背景情况:
- 低级煤漂浮依赖于试错来选择采集器,缺乏有效的选原则.
- 极性化合物,如碳氧酸和,显示出作为有效的低级煤漂浮收集器的前景.
- 开发一种系统的集器方法对于高效的低级煤加工至关重要.
研究的目的:
- 为了比较碳酸,酒精和甲基集聚器在低级煤上的浮动性能.
- 用理论计算来评估极性收集器的性能,并确定合适的选参数.
- 建立一种新的选原则,用于识别有效的低级煤漂浮采集器.
主要方法:
- 在B3LYP/6-311+G(d,p) 层面的密度函数理论 (DFT) 计算,使用Gaussian 09进行几何优化和频率计算.
- 整方程形式主义极化连续模型 (IEF-PCM) 使用水作为溶剂来计算分子性质.
- 使用专门的软件和在线工具确定原子电荷分布,静电电位图,二极极矩,分子极性指数,log P和水溶性.
主要成果:
- 通过极地采集器来提高低级煤的漂浮性的顺序被确定为:甲基二甲酸盐 > 甲基酸盐 > 甲基八酸盐 > sec-octanol > 甲基酸盐 (或甲基酸盐 > sec-octanol) > n-octanoic acid.
- 分子极性指数被证明是比疏水性指数 (log P) 和二极矩更准确的评估参数,用于比较不同和相同类型的收集器.
- 具有分子极性指数在6.08.0kcal/mol之间的液态极性化合物有效地提高了室温下低级煤的浮性.
结论:
- 分子极性指数是一种新且有效的参数,用于对低级煤漂浮的选采集器进行选.
- 这种选原则比传统的试错方法有了显著的进步.
- 该分子极性指数预计将对未来的煤炭和其他矿物收集器的研究和开发具有高度价值.
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