CAJ | 학술논문

采用介观动力学(MesoDyn)方法模拟了硅基有序介孔分子筛SBA-15介观相的形成过程,并深入研究了有机模板剂、硅酸物种的电荷效应以及二者之间的电荷匹配相互作用对SBA-15介观相结构的影响.结果表明:当硅酸物种不带电或分配1e正电荷,同时有机模板剂P123的每个EO单元分配0.093e正电荷的时候得到的SBA-15介观组装结构具有较好的六角特性;硅酸物种和有机模板剂之间的电荷匹配相互作用对SBA-15介观组装结构影响很大,带电的硅酸物种促进了有机模板剂形成类液晶相,而质子化的有机模板剂不但使硅酸物种有序化,而且促进了硅酸物种在两相界面的浓缩.模拟研究结果很好地验证和解释了SBA-15的"有机模板剂与硅酸物种之间的协同相互作用"的形成机理.本文的研究提供了一种探索硅基有序介孔分子筛形成机理的新手段,弥补了现阶段实验表征手段的不足,同时也扩展了MesoDyn方法在超分子自组装方面的新应用.
채용개관동역학(MesoDyn)방법모의료규기유서개공분자사SBA-15개관상적형성과정,병심입연구료유궤모판제、규산물충적전하효응이급이자지간적전하필배상호작용대SBA-15개관상결구적영향.결과표명:당규산물충불대전혹분배1e정전하,동시유궤모판제P123적매개EO단원분배0.093e정전하적시후득도적SBA-15개관조장결구구유교호적륙각특성;규산물충화유궤모판제지간적전하필배상호작용대SBA-15개관조장결구영향흔대,대전적규산물충촉진료유궤모판제형성류액정상,이질자화적유궤모판제불단사규산물충유서화,이차촉진료규산물충재량상계면적농축.모의연구결과흔호지험증화해석료SBA-15적"유궤모판제여규산물충지간적협동상호작용"적형성궤리.본문적연구제공료일충탐색규기유서개공분자사형성궤리적신수단,미보료현계단실험표정수단적불족,동시야확전료MesoDyn방법재초분자자조장방면적신응용.
The mesoscopic dynamics (MesoDyn) method was used to investigate the charge effects and charge matching interactions between surfactant and silicate species on the mesophase structure of SBA-15.The simulation results showed that a uniform hexagonal mesophase of SBA-15 was formed when no charge or one unit positive charge was distributed to the silicate species while 0.093 unit positive charges were distributed to each EO unit of the P123 surfactant.Moreover, the charge effects of surfactant and silicate species both had a significant impact on the mesophase structure of SBA-15.On the one hand, the silicate species with positive charges could promote the formation of surfactant liquid crystal phase.On the other hand, the surfactants with some weak charges could not only put the silicate species in order, but also promote the concentration of silicate species on the interface.The simulation results validated and interpreted the "surfactant/silicate species cooperative formation mechanism" of SBA-15.The MesoDyn method was developed to investigate the formation mechanism of ordered mesoporous molecular sieves.This work could make up for the lack of experimental and characterization technologies.