基于分子动力学模拟的矿物基础油泡沫破裂性能研究

doi:10.11949/0438-1157.20231251

摘要/Abstract

摘要：

润滑油中的泡沫会增加设备间的磨损，减少油品中的泡沫可以有效降低能源消耗。选用四种矿物型基础油的代表性烃类组分构建了泡沫液膜的分子模拟体系，通过分子动力学模拟分析了液膜破裂过程的微观机理，并计算了单组分及混合组分液膜的破裂时间作为液膜稳定性的评价指标。在此基础上，研究了基础油结构与添加剂、抗泡剂的加入对油基泡沫液膜破裂时间的影响。结果显示，在液膜破裂的过程中，初始孔洞的出现，会显著加快液膜破裂进程，在各基础油体系中加入添加剂、抗泡剂后，液膜破裂时间变化与扩散系数的变化一致，符合泡沫破裂的排液机理。提出的研究方法可从分子层面深入分析油基泡沫的稳定性及破裂机理，探索减少润滑油品泡沫的方法。

关键词: 矿物型基础油, 泡沫, 破裂时间, 分子模拟, 抗泡剂

Abstract:

Foam in lubricating oil increases wear between equipment, and reducing foam in oil can effectively reduce energy consumption. Representative hydrocarbon components of four mineral base oils were selected to construct a molecular simulation system of foam liquid film. The microscopic mechanism of the liquid film rupture process is analyzed through molecular dynamics simulations, and the rupture time of the one-component and mixed-component liquid film is calculated as the stability metric of the liquid film. On this basis, the effects of base oil structures, the additive and antifoam agent on the rupture time of oil-based foam film are analyzed. The results show that the appearance of initial holes in the process of liquid film rupture will significantly accelerate the rupture process. After adding additives and anti-foam agents to each base oil system, the change in the time of liquid film rupture was consistent with the change in diffusion coefficient, which was in line with the drainage mechanism of foam rupture. This work aims to analyze the stability and rupture mechanism of oil-based foams at the molecular level, and to explore ways to reduce the foam in lubricating oil.

Key words: mineral base oils, foam, rupture time, molecular simulation, antifoam agent

中图分类号:

TE 622

周康, 王建新, 于海, 魏朝良, 范丰奇, 车昕昊, 张磊. 基于分子动力学模拟的矿物基础油泡沫破裂性能研究[J]. 化工学报, 2024, 75(4): 1668-1678.

Kang ZHOU, Jianxin WANG, Hai YU, Chaoliang WEI, Fengqi FAN, Xinhao CHE, Lei ZHANG. Foam rupture properties of mineral base oils based on molecular dynamics simulation[J]. CIESC Journal, 2024, 75(4): 1668-1678.

图/表 12

图1 用于构建泡沫膜体系的代表性基础油、添加剂及抗泡剂的分子结构

Fig.1 The molecular structures of the representative base oil, additive and antifoam agent used to construct the foam film system

图2 液膜的结构

Fig.2 Structure of liquid film

表1 基础油密度模拟结果与实验值的比较

Table 1 Comparison of base oil density simulation results with experimental values

基础油	密度/(g/cm³)
基础油	模拟值	实验值
2,6,11,15-四甲基十六烷	0.7990	0.7853(298 K)
正十四烷基环己烷	0.8301	0.8258(293 K)
十四烷基苯	0.8617	0.8570(296.8 K)
正二十烷	0.8145	0.7889(293 K)

图3 三种用于分子动力学模拟的液膜体系

Fig.3 Three liquid film systems for molecular dynamics simulation

图4 十四烷基苯液膜破裂过程的xy视图和xz视图

Fig.4 xy view and xz view of the rupture process of tetradecylbenzene liquid film

图5 不同体系泡沫破裂过程中液膜密度降低所需时间

Fig.5 The time required for liquid film density reduction during the foam rupture process in different systems

图6 不同体系模拟结束时刻的密度分布曲线

Fig.6 Density distribution curves of different systems at the end of simulation

图7 三种体系下正二十烷头基、尾基碳的密度分布曲线

Fig.7 Density distribution curves of n-eicosane head and tail carbon in three systems

图8 不同体系液膜的破裂时间

Fig.8 Rupture time of liquid film in different systems

图9 不同体系下基础油的均方位移

Fig.9 Mean square displacement of base oil molecules in different systems

表2 不同体系下基础油的扩散系数

Table 2 Diffusion coefficient of base oil molecules in different systems

模拟体系	扩散系数/(10^-5 cm²/s)
模拟体系	十四烷基苯	正十四烷基环己烷	2,6,11,15-四甲基十六烷	正二十烷
加入十二烷基苯磺酸钙	1.01	2.17	2.46	2.02
同时加入十二烷基苯磺酸钙+二甲基硅氧烷	3.29	3.76	3.95	1.96

图10 混合基础油不同体系下的破裂时间及均方位移

Fig.10 Rupture time and mean square displacement of mixed base oil in different systems

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