C.I.分散棕19在超临界CO2及水中溶解性的分子动力学模拟

doi:10.13475/j.fzxb.20191003007

纺织学报 ›› 2020, Vol. 41 ›› Issue (09): 95-101.doi: 10.13475/j.fzxb.20191003007

C.I.分散棕19在超临界CO₂及水中溶解性的分子动力学模拟

王纯怡¹^,², 吴伟¹^,², 王健³, 徐红¹^,²^,⁴, 毛志平¹^,²^,⁴^,⁵()

1.东华大学生态纺织教育部重点实验室, 上海 201620
2.东华大学化学化工与生物工程学院, 上海 201620
3.青岛即发集团股份有限公司, 山东青岛 266000
4.东华大学纺织科技创新中心, 上海 201620
5.上海安诺其集团股份有限公司, 上海 201703

收稿日期:2019-10-15 修回日期:2020-04-30 出版日期:2020-09-15 发布日期:2020-09-25
通讯作者: 毛志平
作者简介:王纯怡(1995—),女,硕士生。主要研究方向为分子动力学模拟研究染色理论。
基金资助:
山东省重点研发技术项目(2019JZZY010406)

Molecular dynamics simulation of solubility of C.I. Disperse Brown 19 in supercritical CO₂ and water

WANG Chunyi¹^,², WU Wei¹^,², WANG Jian³, XU Hong¹^,²^,⁴, MAO Zhiping¹^,²^,⁴^,⁵()

1. Key Laboratory of Science and Technology of Eco-Textile, Ministry of Education, Donghua University, Shanghai 201620, China
2. College of Chemistry, Chemical Engineering and Biotechnology, Donghua University, Shanghai 201620, China
3. Jifa Group Co., Ltd., Qingdao, Shandong 266000, China
4. Innovation Center for Textile Science and Technology, Donghua University, Shanghai 201620, China
5. Anoky Group Co., Ltd., Shanghai 201703, China

Received:2019-10-15 Revised:2020-04-30 Online:2020-09-15 Published:2020-09-25
Contact: MAO Zhiping

摘要/Abstract

摘要：

为探究分散染料在超临界CO₂和水中各自染色条件下的溶解性,基于分子动力学模拟,采用热力学积分方法分别计算了C.I.分散棕19在2种溶剂中的溶解自由能和结合自由能,并采用平均非键相互作用方法分析了C.I.分散棕19染料分子与2种溶剂分子间的弱相互作用类型及稳定性。模拟结果表明:C.I.分散棕19染料分子在超临界CO₂(24 MPa,130 ℃)和水(0.25 MPa,130 ℃)中的自由能绝对值均较小且相差不大,但其在超临界CO₂中的溶解自由能绝对值稍小,结合自由能绝对值稍大;C.I.分散棕19染料分子与2种溶剂分子间均只存在较弱且不稳定的范德华色散作用,但其与超临界CO₂分子间的弱相互作用相对于水更不稳定。

关键词: 分散染料, 超临界CO₂, 自由能, 溶解性, 分子动力学模拟

Abstract:

In order to explore the solubility differences of disperse dyes in supercritical CO₂ and water under their dyeing conditions, the solvation free energy and the binding free energy of C.I. Disperse Brown 19 in these two solvents were syudied, based on the molecular dynamics simulation, using thermodynamic integration method respectively, and the weak interaction between dye molecules and solvent molecules was examined by average noncovalent interaction method. The results showed that the absolute values of free energy of C.I. Disperse Brown 19 dye molecules in supercritical CO₂ (24 MPa, 130 ℃) and water (0.25 MPa, 130 ℃) were small, whereas the absolute value of solvation free energy in supercritical CO₂ was slightly less than that in water, and the absolute value of binding free energy was slightly greater than in water. The interactions (van der Waals force) between C.I. Disperse Brown 19 dye molecules and supercritical CO₂ molecules and water molecules were both weak and unstable, and,the interactions between the dye molecule and the supercritical CO₂ molecules were more unstable than that with water molecules.

Key words: disperse dyes, supercritical CO₂, free energy, solubility, molecular dynamics simulation

中图分类号:

O647.9

王纯怡, 吴伟, 王健, 徐红, 毛志平. C.I.分散棕19在超临界CO₂及水中溶解性的分子动力学模拟[J]. 纺织学报, 2020, 41(09): 95-101.

WANG Chunyi, WU Wei, WANG Jian, XU Hong, MAO Zhiping. Molecular dynamics simulation of solubility of C.I. Disperse Brown 19 in supercritical CO₂ and water[J]. Journal of Textile Research, 2020, 41(09): 95-101.

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参考文献 29

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体系	溶剂	染料分子个数	溶剂分子个数	盒子边长/nm	压力/ MPa	温度/ ℃
Ⅰ	超临界CO₂	1	1 356	3.5	24.00	130
Ⅱ	H₂O	1	1 356	3.5	0.25	130
Ⅲ	超临界CO₂	2	4 016	5.0	24.00	130
Ⅳ	H₂O	2	4 016	5.0	0.25	130

体系	溶剂	盒子边长/nm	压力/MPa	温度/℃
Ⅰ	超临界CO₂	3.5	24.00	130
Ⅱ	H₂O	3.5	0.25	130

体系	溶剂	压力/ MPa	温度/ ℃	ΔG_sol/ (kJ·mol^-1)	ΔG_bind/ (kJ·mol^-1)
Ⅰ-1	超临界 CO₂	24.00	130	-45.12±0.20	-9.76±0.42
Ⅰ-2				-47.43±0.17	-9.37±0.32
Ⅰ-3				-47.03±0.11	-9.13±1.57
Ⅱ-1	H₂O	0.25	130	-55.99±0.54	-8.73±1.50
Ⅱ-2				-55.69±0.86	-8.80±1.57
Ⅱ-3				-55.77±0.78	-9.12±1.78

溶剂	染料	压力/ MPa	温度/ ℃	溶解度/ (mol·mol^-1)	参考文献
超临界 CO₂	分散橙30	12~24	60~120	1.2×10^-8~ 6.8×10^-6	[6]
	分散蓝79	12~24	60~120	0.7×10^-8~ 3.7×10^-6	[6]
	分散红167	12~24	60~120	0.9×10^-8~ 2.1×10^-6	[6]
	分散橙25	10~30	50~110	1.9×10^-9~ 1.7×10^-5	[7]
	分散蓝354	10~30	50~110	0.6×10^-8~ 4.4×10^-5	[7]
	分散红73	15~30	70~110	3.0×10^-6~ 3.0×10^-5	[8]
	分散黄119	15~30	80~120	1.6×10^-8~ 1.9×10^-7	[9]
	分散红343	15~30	80~120	3.8×10^-9~ 3.5×10^-6	[9]
	分散紫28	12~25	50~110	0.5×10^-7~ 5.2×10^-6	[27]
	分散红60	15~34	40~150	1.0×10^-6~ 3.9×10^-5	[28]
水	分散橙3	0.1	60~90	2.2×10^-7~ 1.1×10^-6	[29]
	分散红19	0.1	60~90	2.1×10^-7~ 1.7×10^-6	[29]
	分散蓝14	0.1	60~90	1.4×10^-7~ 3.2×10^-7	[29]
	分散蓝26	0.1	60~90	2.4×10^-8~ 1.1×10^-6	[29]
	分散红11	0.1	60~90	4.4×10^-7~ 1.0×10^-6	[29]
	分散黄54		120	0.4×10^-6	[10]
	分散黄82		130	3.8×10^-7	[10]
	分散橙30		130	1.6×10^-6	[10]
	分散红82		130	3.9×10^-6	[10]
	分散黄114		130	0.8×10^-6	[10]

C.I.分散棕19在超临界CO₂及水中溶解性的分子动力学模拟

Molecular dynamics simulation of solubility of C.I. Disperse Brown 19 in supercritical CO₂ and water

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