scCO2体系中SiO2纳米颗粒自组装行为的分子模拟导论.doc

本 科 毕 业 设 计（论文） 题 目：scCO2体系中SiO2纳米颗粒自组装行为的分子模拟 学生姓名： 学 号： 专业班级： 指导教师： 年 月日 scCO2体系中SiO2纳米颗粒自组装行为的分子模拟 摘 要 在非常规油藏的开采中，超临界CO2（scC）scCO2压裂液承载支撑剂的微观行为和机制尚不清楚。我们进行分子动力学模拟来研究二氧化硅纳米颗粒被超临界CO2中Na(diHCF4)表面活性剂自组装反胶束（RM)（SAM）SAM有规则的布局，它阻碍了大量的CO2分子渗透到二氧化硅表面，从而导致纳米颗粒在scCO2溶剂中的弱溶剂化。进一步的机理研究表明，在二氧化碳和表面活性剂之间的强Lewis酸碱相互作用导致了表面活性剂结构的变化。由于羰基和部分氟化基团的存在，di-HCF4表现出优异的亲二氧化碳性和包覆支撑剂能力。这项研究将有助于新的亲CO2表面活性剂的合成，促进在非常规油藏中的scCO2压裂技术发展。 关键词：scCO2；自组装；二氧化硅纳米颗粒；分子动力学模拟 Molecular dynamics studies of self-assembled reverse micelles entrapping silica nanoparticle for supercritical CO2 fracturing Abstract Supercritical CO2 (scCO2) fracturing is playing an increasingly important role in the exploitation of unconventional reservoir. However, the micro-behavior and mechanism of scCO2 fracturing fluid carrying proppant is still not clear. We performed molecular dynamics(MD) simulations to study the behavior of the spontaneous entrapment of silica nanoparticle inside a self-assembled reverse micelle (RM) of Na(diHCF4) surfactants in supercritical CO2. By observing the self-assembled microprocess, it can be seen that the nanoparticle can be rapidly encapsulated by self-assembled monolayer (SAM) experiencing three stages irrespective with the starting configurations. The analysis of solvation structure shows an organized arrangement of SAM which precludes the large permeation of CO2 molecules onto silica surface and thereby leads to weak solvation of nanoparticle in scCO2 solvent. The further mechanism investigation indicates that the strong Lewis acid-Lewis base interactions between CO2 and surfactants lead to the change of surfactant conformations. The di-HCF4 molecule exhibits excellent CO2-philicity and ability of entrapping proppant due to the existence of carbonyl and partially fluorinated groups. This study will be helpful for the synthesizing of new CO2-philic surfactants and promote the development of scCO2 fracturing technology in unconventional reservoir.