【摘要】：近年來,隨著科學技術(shù)、納米材料和納米技術(shù)的快速發(fā)展,聚合物基(或者彈性體基)納米復(fù)合材料在人們生活中廣泛運用,同時也是科學研究的一大熱點。而結(jié)合膠的形成也是聚合物基(或彈性體基)納米復(fù)合材料的一個典型特征。采用分子動力學模擬探究結(jié)合膠的形成機理對實驗具有很重要的指導(dǎo)意義�；谝陨�,本論文主要包括以下工作：橋鏈形成的原因和形成條件：(一) 橋鏈形成的原因和形成條件：通過模擬在納米顆粒和聚合物分子鏈體系中加入溶劑的粗粒度模型,我們研究了結(jié)合膠的形成機理,以及同時吸附在兩個納米顆粒聚合物分子鏈的橋鏈數(shù)目和橋鏈的形成與納米顆粒表面間距的關(guān)系。我們從中可以看出,橋鏈形成的條件是：當兩個相鄰納米顆粒之間表面間距小于或者等于該聚合物分子鏈均方回轉(zhuǎn)半徑的2倍時,橋鏈可以形成。我們可以看出,兩個相鄰納米顆粒的表面距離是決定橋鏈形成與否的最為關(guān)鍵的因素。但是,聚合物分子鏈橋鏈的形成,與納米顆粒和聚合物分子鏈的相互吸引作用力并無直接的關(guān)系。換而言之,橋鏈的形成主要是取決于相鄰納米顆粒最近的表面距離。(二) 結(jié)合膠形成原因探索：通過計算均方位移,徑向分布函數(shù),聚合物分子與納米顆粒、聚合物分子鏈與溶劑小分子以及納米顆粒和溶劑小分子之間的總能量,橋鏈數(shù)目等參數(shù)來表征結(jié)合膠的形成過程。通過三個方法,一步步推進,最終模擬出結(jié)合膠的形成過程和機理,即溶劑小分子萃取混煉膠時,有一部分自由聚合物分子鏈會析出,而有一部分分子鏈會依然和納米顆粒結(jié)合在一起形成穩(wěn)定的網(wǎng)絡(luò)結(jié)構(gòu)。同時我們發(fā)現(xiàn),結(jié)合膠的形成與納米顆粒的含量或者體積分數(shù)有很重要的關(guān)系。當納米顆粒含量達到一定值后,才能形成結(jié)合膠,才能在溶劑小分子加入萃取后仍然能形成納米顆粒與聚合物分子鏈的網(wǎng)絡(luò)結(jié)構(gòu)。在納米顆粒含量達到一定值后,加強聚合物分子鏈與納米顆粒的吸引力,體系被溶劑小分子萃取出來自由聚合物分子鏈鏈會降低,導(dǎo)致所形成的結(jié)合膠含量會隨之增加。(三) 聚合物-納米顆粒-溶劑小分子三組分體系力學性能我們探索了三組分體系納米顆粒-聚合物分子鏈-溶劑小分子三組分體系的力學性能與加入溶劑小分子數(shù)目之間的關(guān)系。隨著溶劑小分子的加入,體系的力學性能會隨之降低。總而言之,本論文對納米顆粒-聚合物分子鏈-溶劑小分子三組分體系的結(jié)構(gòu)和性能關(guān)系提供了更好的理論研究支持。
[Abstract]:In recent years, with the rapid development of science and technology, nano-materials and nanotechnology, polymer-based (or elastomeric) nanocomposites are widely used in people's lives, but also a hot spot of scientific research. The formation of adhesive is also a typical feature of polymer-based (or elastomer-based) nanocomposites. It is very important for the experiment to explore the formation mechanism of binder by molecular dynamics simulation. Based on the above, this paper mainly includes the following work: (1) the reasons and conditions for the formation of the bridge chain: (1) the coarse-grained model of adding solvent into the system of nano-particles and polymer chains by simulating the reasons and conditions of the formation of the bridge-chain. The formation mechanism of binding adhesive and the relationship between the number of bridged chains and the formation of bridging chains and the surface spacing of nanocrystalline polymers were studied. It can be seen that the bridge chain can be formed when the surface spacing between two adjacent nanoparticles is less than or equal to 2 times of the mean square radius of rotation of the polymer molecular chain. It can be seen that the surface distance of the two adjacent nanoparticles is the most important factor to determine the formation of the bridge chain. However, the formation of polymer molecular chain bridge chain is not directly related to the attraction force between nanoparticles and polymer chain. In other words, the formation of the bridge chain mainly depends on the nearest surface distance of the adjacent nanoparticles. (2) exploring the reasons for the formation of adhesive: by calculating the mean square displacement, radial distribution function, polymer molecule and nanoparticles, polymer molecular chain and solvent small molecule, and the total energy between nanoparticles and solvent small molecules, The number of bridge chains was used to characterize the formation process of binder. Through three methods, step by step, the formation process and mechanism of the binder were simulated, that is, when the solvent was small molecule extraction, some free polymer molecular chains would precipitate. Some molecular chains will still bind to nanoparticles to form a stable network structure. At the same time, we found that the formation of binder has a very important relationship with the content or volume fraction of nanoparticles. When the content of nano-particles reaches a certain value, the binding adhesive can be formed, and the network structure of nano-particle and polymer molecular chain can still be formed after the solvent small molecule is added into the extraction. When the content of nanoparticles reaches a certain value, the attraction of polymer chains and nanoparticles will be enhanced, and the free polymer chains extracted by small solvent molecules will decrease, resulting in an increase in the content of binder. (III) Mechanical Properties of three component Systems of Polymer-Nano-particles and small molecules in solvent We have explored the mechanical properties of the three-component system of nano-particle polymer molecular chain solvent small molecule and small solvent. The relationship between the number of molecules. With the addition of small solvent, the mechanical properties of the system will decrease. All in all, this paper provides a better theoretical support for the relationship between structure and properties of nano-particle, polymer molecular chain and solvent small molecule three-component system.
【學位授予單位】：北京化工大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：TQ330.1;TB33

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