双酯Gemini季铵盐在氟磷灰石与石英界面吸附行为的研究

戴建豪; 黄鹏; 黄高亮; 翁孝卿; 刘丹章; 赵李欣然

doi:10.3969/j.issn.1000-6532.2023.02.016

双酯Gemini季铵盐在氟磷灰石与石英界面吸附行为的研究

1.
武汉工程大学资源与安全工程学院，湖北　武汉　430074

2.
湖北省地质实验测试中心，湖北　武汉　430034

基金项目: 国家自然科学基金项目（No.51904208）；湖北省教育厅科学研究计划项目（No.B2018048）；武汉工程大学第十五期大学生校长基金（No.XZJJ2020156）

详细信息

作者简介: 戴建豪（1999-），男，硕士，研究方向为矿物加工工程

通讯作者: 翁孝卿（1985-），女，博士，副教授，硕士生导师。研究方向为矿物加工工程

中图分类号: TD97

收稿日期: 2021-03-24

刊出日期: 2023-04-25

Study on the Interface Adsorption Behavior of Diester Gemini Quaternary Ammonium Salt on the Fluorapatite and Quartz

1.
School of Resources & Safety Engineering, Wuhan Institute of Technology, Wuhan, Hubei, China

2.
Hubei Geological Research Laboratory, Wuhan, Hubei, China

More Information

Corresponding author: Weng Xiaoqing, xaoqingw@163.com

Received Date: 24 March 2021

Publish Date: 25 April 2023

摘要

摘要:
对自制双酯Gemini季铵盐进行表面张力测试，量子化学计算，以及单矿物浮选实验，结果表明自制双酯Gemini季铵盐与十二胺盐酸盐（DDAH）相比，具有更低的CMC，更强的阳离子性，更大的分子电负性，并且在低浓度5×10^-6mol/L时，双酯Gemini季铵盐对石英单矿物的浮选上浮率可以达到88.89%，磷灰石上浮率仅为4.04%。通过接触角测试、分子动力学模拟，研究双酯Gemini季铵盐在石英、磷矿界面上的吸附过程，结果表明，相比磷灰石，双酯Gemini季铵盐更易于在石英表面吸附，可作为石英和氟磷灰石浮选分离的捕收剂。
- 双酯Gemini季铵盐 /
- 石英 /
- 氟磷灰石 /
- 分子动力学模拟
Abstract:
Surface tension tests, quantum chemical computation and flotation tests were carried on the self-synthesized Diester Gemini quaternary ammonium salt. The results indicated that Diester Gemini quaternary ammonium salt has lower CMC, stronger cationic, larger molecular electro negativity, and at the low concentration of 5×10^-6 mol/L, resulting in quartz recovery at 88.89%, fluorapatite recovery at 4.04%. According to the results of contact angle tests and molecular dynamics simulations, Diester Gemini quaternary ammonium salt prefer to adsorb on quartz surface than fluorapatite. Thus, the Diester Gemini quaternary ammonium salt can be used as a cationic collector for quartz from fluorapatite.
- Diester Gemini quaternary ammonium salt /
- Quartz /
- Fluorapatite /
- Molecular dynamics simulations

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图 1 DDAH与双酯Gemini季铵盐的γ-lgC

Figure 1.

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图 2 双酯Gemini季铵盐与DDAH药剂的较优构型

Figure 2.

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图 3 药剂用量与石英、磷矿上浮率的关系

Figure 3.

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图 4 矿浆pH值与石英、磷矿上浮率的关系

Figure 4.

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图 5 双酯Gemini季铵盐、DDAH与石英和磷矿作用接触角

Figure 5.

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图 6 双酯Gemini季铵盐/DDAH分别在矿物表面的动力学模拟最终模型（a.双酯Gemini季铵盐-石英；b.DDAH-石英；c.双酯Gemini季铵盐-氟磷灰石；d.DDAH-氟磷灰石）

Figure 6.

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表 1 DDAH与双酯Gemini季铵盐表面性能计算结果

Table 1. Results of surface properties tests of DDAH and Diester Gemini quaternary ammonium salt

药剂	CMC/(mol·L^-1)	γ_cmc/(mN·m^-1)	Γ_max/(mol·m^-2)	A_m/m²
DDAH	1.096×10^-3	20.31	5.563×10^-3	0.299×10^-21
双酯Gemini季铵盐	0.912×10^-4	18.30	2.649×10^-3	0.627×10^-21

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表 2 药剂与矿物的前线轨道能与原子Mulliken布局计算结果/a.u.

Table 2. Frontier orbital eigenvalues and some selected Mulliken charges of reagents and minerals

药剂、矿物	原子Mulliken电荷	基团电荷	LUMO	HOMO	\|ΔE_{药剂-石英}\|	\|ΔE_{药剂-磷矿}\|	分子绝对电负性
DDAH	N：-0.259	NH₃⁺：0.597	-0.195	-0.318	0.108	0.103	0.257
双酯Gemini 季铵盐	N：-0.442；-0.426 O：-0.471；-0.484	CH₂N⁺(CH₃)₂CH₂：0.780；0.795 OH：-0.180；-0.197	-0.201	-0.334	0.102	0.097	0.268
石英			-0.077	-0.303
磷矿			-0.080	-0.298

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表 3 双酯Gemini季铵盐对石英（101）面、氟磷灰石（001）面的吸附作用能/（kcal·mol^-1）

Table 3. Interaction energies on quartz (101) surface and fluorapatite (001) surface

矿物-药剂	E_{药剂与矿物}	E_药剂	E_矿物	ΔE
石英-双酯Gemini季铵盐	11483.295	373.321	11162.002	-52.028
磷矿-双酯Gemini季铵盐	2989.222	351.211	2679.216	-41.205
石英-DDAH	1923.619	101.229	1838.613	-16.223
磷矿-DDAH	48.992	87.104	-24.003	-14.109

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