雙親表面活性劑在離子液體中自組裝行為的分子動(dòng)力學(xué)模擬研究

摘    要
本文通過(guò)采用粗?；Ｐ偷姆肿觿?dòng)力學(xué)模擬方法，對(duì)雙親表面活性劑在EAN離子液體中自組裝過(guò)程進(jìn)行研究。通過(guò)模擬，我們發(fā)現(xiàn)C12E5這種雙親表面活性劑在EAN離子液體中能夠進(jìn)行自發(fā)團(tuán)聚。在70 ns的模擬時(shí)間內(nèi)，60條雙親表面活性劑分子最終自組裝形成一個(gè)球狀膠束。通過(guò)延長(zhǎng)模擬時(shí)間至90 ns，我們發(fā)現(xiàn)這種球形膠束的形狀不在發(fā)生變化，且能量趨于恒定，因此，我們認(rèn)為60條C12E5在EAN離子液體中自發(fā)團(tuán)聚形成穩(wěn)定的球狀膠束。

關(guān)鍵詞：雙親表面活性劑；離子液體；分子自組裝；分子動(dòng)力學(xué)模擬；粗?；?br />         型     
Abstract
In this paper, amphiphilic self-assembly in EAN in ionic liquids was studied by means of coarse-grained molecular dynamics simulations. On the basis of the simulation results, we found that amphiphilic surfactants (C12E5) are able to self-organize in EAN ionic liquids. When the simulation time is up to 70 ns, surfactants tended to self-organize with a big spherical micelle. With our simulations up to 90 ns, the shape and size of the micelles was always stable, and the energy of our simulation system was constant. So, it could be sure that 60 surfactants of C12E5 molecules can self-assemble with a steady spherical micelle in EAN in ionic liquids

Keywords: Amphiphile surfactants；Ionic Liquid；Self-assembly；Molecular
          Dynamics Simulation；Coarse-Grained model

 
目    錄
摘    要 I
Abstract II
目    錄 III
第一章 前 言 1
1.1表面活性劑 1
1.2 納米材料 2
1.3 離子液體 4
1.4 分子動(dòng)力學(xué)模擬 7
第二章 模擬部分 8
2.1 CG模型的建立 8
2.2 CG模型參數(shù)的確定 9
2.3 模擬方法 11
第三章 結(jié)果與討論 12
3.1對(duì)模擬體系進(jìn)行平衡判斷 12
3.2雙親表面活性劑C12E5在EAN離子液體中的自組裝過(guò)程 13
第四章 結(jié)論 17
參考文獻(xiàn) 18
致 謝 20