基于分子动力学的生物质透层油稳定性

doi:10.13229/j.cnki.jdxbgxb20221145

摘要/Abstract

摘要：

为探究乳化剂掺量对生物质乳化沥青稳定性的影响机理，通过采用Material studio分子动力学模拟及宏微观试验对所制备的1%、3%和5%三种阴离子乳化剂掺量生物质乳化沥青稳定性展开分析。研究结果表明，适量的乳化剂可以降低油水界面间界面张力，扩大两相间的过渡区域，从而阻碍微粒间聚结，降低沉降速度保证乳化稳定性，随着乳化剂增多，会出现团块现象进而导致稳定性下降，由结果可知，3%阴离子乳化剂掺量生物质乳化沥青稳定性最好。

关键词: 道路工程, 稳定性, 分子动力学, 生物质乳化沥青, 粒径, 红外分析

Abstract:

To investigate the effect of different emulsifier contents on the stability performance of biomass emulsified asphalt， three types of emulsified asphalt with 1%， 3% and 5% anionic emulsifiers were prepared and analyzed by molecular dynamics simulation and macroscopic experiments. Firstly， the Molecular Simulation Software （Material Studio， MS） was used to construct a model of biomass emulsified asphalt with different emulsifier contents and the microscopic mechanism of the emulsifier was analyzed to improve the stability of the emulsified asphalt by the radial distribution function， interaction energy， interfacial layer thickness and solubility parameters of the emulsified asphalt system with different emulsifier contents. The results were validated by macro and micro tests including storage stability， particle size determination and infrared spectroscopy. The results show that at low emulsifier content， the emulsifier can reduce the interfacial tension between the oil-water interface and expand the transition region between the two phases （interfacial layer thickness）， which will prevent interparticle agglomeration and reduce the emulsion particle size， thus reducing the settling rate and ensuring the stability of the emulsion. When the emulsifier content is further increased beyond the critical micelle concentration， the emulsifiers will agglomerate with each other and show larger peaks in the radial distribution function， and the phenomenon of emulsifier agglomeration will appear in the five-day storage stability test， resulting in a corresponding decrease in the proximity of the infrared absorption peak area ratio in the same wavelength band of the upper and lower layers of the biomass emulsified asphalt， and the emulsion stability decreases instead.

Key words: road engineering, stability, molecular dynamic, bio-oil emulsified asphalt, particle size, infrared analysis

中图分类号:

A414

时爽,林岚钦,马涛,顾临皓,张燕宁. 基于分子动力学的生物质透层油稳定性[J]. 吉林大学学报(工学版), 2023, 53(1): 197-209.

Shuang SHI,Lan-qin LIN,Tao MA,Lin-hao GU,Yan-ning ZHANG. Molecular dynamics‒based stability of biomass prime coat oil[J]. Journal of Jilin University(Engineering and Technology Edition), 2023, 53(1): 197-209.

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组分		分子式	添加分子数	模型组分 /%	实际组分 /%	比例误差 /%
沥青质	酚	C₄₂ H₅₄ O	1	13.08	12.44	0.64
	吡咯	C₆₆ H₈₁ N	1
	噻吩	C₅₁ H₆₂ S	1
胶质	喹啉磷	C₄₀H₅₉N	2	26.78	26.62	0.16
	硫异戊?二烯	C₄₀ H₆₀ S	1
	苯并二?苯并噻吩	C₁₈ H₁₀ S2	3
	吡啶酚	C₃₆ H₅₇ N	2
	三甲基?苯氧烷	C₂₉ H₅₀ O	2
芳香酚	过氢萘	C₃₅ H₄₄	14	44.12	44.62	0.50
芳香酚	二辛基?环己烷?萘	C₃₀ H₄₆	2	44.12	44.62	0.50
饱和酚	角鲨烷	C₃₀ H₆₂	4	16.02	16.32	0.30
饱和酚	霍烷	C₃₅ H₆₂	2	16.02	16.32	0.30

成分	参数	乳化剂掺量
成分	参数	1%	3%	5%
乳化剂溶液	CED /（J·cm³）	1051	1042	1059
乳化剂溶液	溶解度参数/（J·cm³）^?	32.42	32.28	32.54
生物质沥青	CED /（J·cm³）	162.1	152.3	158.3
生物质沥青	溶解度参数/（J·cm³）^?	12.73	12.34	12.58
溶解度参数差值		19.69	19.94	19.96

材料	乳化剂掺量
材料	1%	3%	5%
D₁₀	1.713	1.585	1.663
D₂₀	1.996	1.781	1.956
D₃₀	2.223	1.945	2.182
D₄₀	2.437	2.101	2.389
D₅₀	2.653	2.263	2.593
D₆₀	2.893	2.445	2.812
D₇₀	3.18	2.661	3.06
D₈₀	3.56	2.95	3.39
D₉₀	4.23	3.42	3.9
体积平均粒径	2.867	2.406	2.72
粒径跨度	0.948	0.810	0.862

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