苦参碱-脂肪酸型低共熔溶剂的微观形成机制研究

doi:10.3969/j.issn.2097-2806.2026.02.002

Abstract

Abstract:

Deep eutectic solvents（DESs）have great significance for application in the fields of metal processing, organic reactions, and extraction, due to their advantages in ease of preparation, eco-friendliness, safety, and excellent solubility. Matrine（Mat）and fatty acids（FAs）have been widely used in pharmaceuticals and cosmetics because of their biological activities. In this work, the DESs formed by Mat and FAs（Mat-FA DES）were obtained and the microscopic mechanism for formation of DES was systematically investigated at molecular level by experiments and molecular dynamics（MD）simulation. The results showed that there was competition between those interactions in such DESs, including the interaction between Mat and FA（Mat-FA）, the self-association of Mat（Mat-Mat）and the self-association of FA（FA-FA）. When the Mat-FA interaction dominated, the Mat and FA molecules would be uniformly distributed at molecular level and thus a stable DES was formed with a melting point below 25 ℃. It should be noted that, when the interaction of FA-FA was weaker in the system, the DES could be formed at higher FA concentration. The present work provided a theoretical support for understanding the formation of Mat-FA DES, which could extend the potential applications of DES systems.

Key words: deep eutectic solvent, matrine, fatty acid, microscopic mechanism, molecular dynamics simulation

CLC Number:

TQ658

Wanhuang Guo, Zhicheng Ye, Chaoling Qi, Kangfu Zhou, Feifei Wang, Yazhuo Shang. A study on the microscopic mechanism for the formation of deep eutectic solvents based on matrine and fatty acids[J].China Surfactant Detergent & Cosmetics, 2026, 56(2): 149-157.

Figures/Tables 8

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References 41

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模拟体系	Mat分子数	LA分子数	模拟体系	Mat分子数	MA分子数
n（Mat）∶n（LA）= 5∶1	200	40	n（Mat）∶n（MA）= 5∶1	200	40
n（Mat）∶n（LA）= 3∶1	200	67	n（Mat）∶n（MA）= 3∶1	200	67
n（Mat）∶n（LA）= 1∶1	200	200	n（Mat）∶n（MA）= 1∶1	200	200
n（Mat）∶n（LA）= 1∶3	200	600	n（Mat）∶n（MA）= 1∶3	200	600
n（Mat）∶n（LA）= 1∶5	200	1 000	n（Mat）∶n（MA）= 1∶5	200	1 000

模拟体系	扩散系数/（×10^-5 cm²/s）	模拟体系	扩散系数/（×10^-5 cm²/s）
n（Mat）∶n（LA）= 5∶1	0.000 251	n（Mat）∶n（MA）= 5∶1	0.000 223
n（Mat）∶n（LA）= 3∶1	0.000 161	n（Mat）∶n（MA）= 3∶1	0.000 35
n（Mat）∶n（LA）= 1∶1	0.206	n（Mat）∶n（MA）= 1∶1	0.154
n（Mat）∶n（LA）= 1∶3	0.019 5	n（Mat）∶n（MA）= 1∶3	0.000 835
n（Mat）∶n（LA）= 1∶5	0.006 78	n（Mat）∶n（MA）= 1∶5	0.000 981

混合体系	氢键寿命τ /ps
	n（Mat）∶n（FA）
	5∶1	3∶1	1∶1	1∶3	1∶5
Mat-LA	680.39	842.61	251.82	561.5	796.47
LA-LA	137.32	170.08	93.77	185.33	227.67
Mat-MA	547.9	637.94	287.61	662.23	888.78
MA-MA	438.44	289.78	105.74	207.3	236.63

混合体系	氢键数量N/个
	n（Mat）∶n（FA）
	5∶1	3∶1	1∶1	1∶3	1∶5
Mat-LA	38.45	56.51	116.54	165.00	178.17
LA-LA	0.84	10.48	79.91	431.17	818.26
Mat-MA	36.32	57.15	116.00	165.98	174.92
MA-MA	3.36	9.57	80.69	430.84	821.84

A study on the microscopic mechanism for the formation of deep eutectic solvents based on matrine and fatty acids

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