润滑油分散剂的计算机模拟和理论模型研究
文献类型：学位论文
| 作者 | 魏克成 |
| 学位类别 | 博士 |
| 答辩日期 | 2004 |
| 授予单位 | 中国科学院过程工程研究所 |
| 授予地点 | 中国科学院过程工程研究所 |
| 导师 | 许志宏 |
| 关键词 | 润滑油 分散剂 分子动力学 耗散粒子动力学 胶体化学 |
| 其他题名 | Study on Lubricant Dispersants by Computer Simulation and Theoretical Modeling |
| 中文摘要 | 本文应用计算机模拟方法、胶体化学模型方法对润滑油一烟负一分散剂体系进行了分散剂作用机理的研究，重点研究了分散剂的分子结构对分散性能的影响。主要研究内容和结果如下：构造了代表烟灵性质的冰表面和伪烟负表面以及分散剂的模型分子，应用分子动力学模拟方法研究了分散剂模型分子或极性基团在冰表面和伪烟良表面的吸附行为，通过结合能、径向分布函数等计算结果分析了体系中各物质间的相互作用规律，考察了分散剂极性基团的结构、极性以及非极性链的链长等分子结构因素对吸附行为和相互作用规律的影响。在有限的分散剂种类范围内，通过将计算结果与实验结果对比发现分散剂在烟员表面的结合能与分散性能之间存在一定的对应关系，即结合能越小，分散性能越好。利用耗散粒子动力学模拟方法对润滑油一烟员一分散剂体系进行了介观模拟计算，建立了相应的模型化合物，应用Blends方法计算了关键的输入参数，定义了烟负的聚集数作为衡量分散性能的计算指标，考察了分散剂的分子结构以及其他物性参数如浓度等因素对分散性能的影响，并与实验数据相对比来验证模拟结果的可靠性。首先对比分析了润滑油一烟臭和润滑油一烟负一分散剂体系，通过等密度面（线）图、扩散系数等计算结果研究了烟负一分散剂胶束的结构特征，阐述了分散剂的空间稳定作用；然后系统分析了分散剂的分子结构以及其他物性参数对分散性能的影响。计算结果与实验规律基本一致。应用胶体聚沉动力学、DLVO理论和高分子的空间稳定理论对润滑油一烟良一分散剂体系进行了胶体化学模型方法的研究，采用合理的假设，建立了烟负一分散剂胶束的物理模型，综合考虑单个胶束和两个胶束相互作用的稳定性，计算了表征胶体体系稳定性的稳定率，得到了与实验规律相一致的结果，揭示了分散剂的物性参数对分散性能的影响。与实验的相对粘度值相关联后，可以直接从分散剂的分子结构出发来计算实验体系中表征分散性能的相对粘度值，从而为分散剂的分子设计提供参考。 |
| 英文摘要 | Computer simulation and colloid theory modeling methods were used in this thesis to study the mechanism of dispersants in lubricant-soot-dispersant systems. The emphasis was to study the influence of the molecular structure on dispersancy. The main content and results were listed as follow: The ice surface, pseudo-soot surface which used to delegate soot and dispersant model molecules were built; Molecular Dynamics method had been used to simulate the adsorption behaviors of dispersant model molecules or polar groups on ice surface and pseudo-soot surface; the interaction rules among various materials were analyzed by the results of binding energy and radial distribution function; the molecule structure factors, which include the structure, polarity of polar group and the length of non-polar carbon chains were checked to study their influence on adsorption behaviors and interaction rules. The simulation results showed that: by comparing with experiment results in finite dispersant species, there existed certain relationship between the binding energy of dispersant on soot surface and dispersancy, the smaller binding energy, the good dispersancy. The mesoscale simulation of lubricant-soot-oil systems had been carried out by Dissipative Particle Dynamics. The suitable model materials were built; the key input parameters were calculated by Blends method; the mean number of soot aggregation in a micella were defined as the index number for dispersancy; the molecule structure factors and other property parameters such as concentration were checked to study their influence on dispersancy; the experiment results were compared to confirm the credibility of simulation results. First, by the comparison of lubricant-soot system, the results of isopycnals (isopycnic lines) and diffusion coefficient in the lubricant-soot-dispersant system were analyzed to study the structure features of soot-dispersant micelle, the steric stability of dispersant were explained; furthermore, the molecule structure factors and other property parameters were checked to study their influence on dispersancy. The calculated results were in accordance with experiment results. The colloid theoretical modeling methods were used for the lubricant-soot-dispersant system with colloid aggregation dynamics, DLVO theory and polymer's steric stabilization theory. The suitable hypothesis were adopted; a physical model of dispersant-soot micelle was built; the stability of single micella and two interacting micelle was taken into account; the calculated stability ratios which stands for dispersancy were consistent with the experiment rules and the influence of property parameters on dispersancy was revealed. After the association of relative viscosity in experiments, the relative viscosity, which stands for dispersancy, can be calculated directly from the molecular structure of dispersants. Those results can give reference to the molecular design of dispersants. |
| 语种 | 中文 |
| 公开日期 | 2013-09-16 |
| 页码 | 114 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/1407]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 推荐引用方式 GB/T 7714 | 魏克成. 润滑油分散剂的计算机模拟和理论模型研究[D]. 中国科学院过程工程研究所. 中国科学院过程工程研究所. 2004. |
入库方式： OAI收割
来源：过程工程研究所
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