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

日用化学工业（中英文） ›› 2026, Vol. 56 ›› Issue (2): 149-157.doi: 10.3969/j.issn.2097-2806.2026.02.002

苦参碱-脂肪酸型低共熔溶剂的微观形成机制研究

郭婉黄¹,叶志晟^1,^*(),亓超灵¹,周康夫^2,^3,^*(),王飞飞^2,³,尚亚卓^1,^*()

1.华东理工大学化学与分子工程学院先进材料重点实验室，上海 200237
2.云南云科特色植物提取实验室有限公司，云南昆明 650106
3.云南贝泰妮生物科技集团有限公司，云南昆明 650106

收稿日期:2025-03-21 修回日期:2026-01-20 出版日期:2026-02-22 发布日期:2026-03-09
基金资助:
国家自然科学基金(22308094);云南特色植物提取实验室独立研究基金(2024YKZY001);云南特色植物提取实验室独立研究基金(2024YKZY003);中央高校基本科研业务费(222201717003);中央高校基本科研业务费(2022ZFJH004)

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

Wanhuang Guo¹,Zhicheng Ye^1,^*(),Chaoling Qi¹,Kangfu Zhou^2,^3,^*(),Feifei Wang^2,³,Yazhuo Shang^1,^*()

1. Key Laboratory for Advanced Materials, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China
2. Yunnan Yunke Characteristic Plant Extraction Laboratory Co., Ltd., Kunming, Yunnan 650106, China
3. Yunnan Botanee Bio-technology Group Co., Ltd., Kunming, Yunnan 650106, China

Received:2025-03-21 Revised:2026-01-20 Online:2026-02-22 Published:2026-03-09
Contact: *E-mail: yezhicheng@ecust.edu.cn（Zhicheng Ye）;ericzhou@botanee.com（Kangfu Zhou）;shangyazhuo@ecust.edu.cn（Yazhuo Shang）.

摘要/Abstract

摘要：

低共熔溶剂（Deep eutectic solvent，DES）具有制备简单、绿色安全、溶解性能优异等特点，在金属加工、有机反应、分离萃取等领域具有重要应用价值。苦参碱（Matrine，Mat）和脂肪酸（Fatty acid，FA）因其丰富的生物活性而被广泛用于药物和化妆品领域。该研究结合实验与分子动力学模拟，构建了苦参碱-脂肪酸型DES，并在分子水平上系统研究了DES形成的微观机制。结果表明，DES中存在多种相互作用的竞争机制，包括Mat和FA之间的相互作用（Mat-FA），以及Mat（Mat-Mat）和FA（FA-FA）自缔合的相互作用。当Mat-FA相互作用占据主导时，体系中的苦参碱和脂肪酸分子均匀分布，形成熔点低于25 ℃的DES。值得注意的是，脂肪酸自缔合相互作用更弱时，苦参碱可以与更高浓度的脂肪酸形成DES。该研究在分子水平分析了苦参碱-脂肪酸DES的形成机制，为新型DES体系的开发与应用提供了理论支持。

关键词: 低共熔溶剂, 苦参碱, 脂肪酸, 微观机制, 分子动力学模拟

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

中图分类号:

TQ658

郭婉黄, 叶志晟, 亓超灵, 周康夫, 王飞飞, 尚亚卓. 苦参碱-脂肪酸型低共熔溶剂的微观形成机制研究[J]. 日用化学工业（中英文）, 2026, 56(2): 149-157.

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.

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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

苦参碱-脂肪酸型低共熔溶剂的微观形成机制研究

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

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