Department of Chemistry, University of Illinois at Chicago, Chicago, Illinois 60607, USA.
J Am Chem Soc. 2011 Apr 27;133(16):6146-9. doi: 10.1021/ja2009778. Epub 2011 Apr 4.
We have used coarse-grained molecular dynamics simulations to show that hydrated lipid micelles of preferred sizes and amounts of filling with hydrophobic molecules can be self-assembled on the surfaces of carbon nanotubes. We simulated micelle formation on a hydrated (40,0) carbon nanotube with an open end that was covered with amphiphilic double-headed CH(3)(CH(2))(14)CH(((CH(2)OCH(2)CH(2))(2)(CH(2)COCH(2)))(2)H)(2) or single-headed CH(3)(CH(2))(14)CH(2)((CH(2)OCH(2)CH(2))(2)(CH(2)COCH(2)))(4)H lipids and filled with hexadecane molecules. Once the hexadecane molecules inside the nanotube were pressurized and the lipids on its surface were dragged by the water flowing around it, kinetically stable micelles filled with hexadecane molecules were sequentially formed at the nanotube tip. We investigated the stability of the thus-formed kinetically stable filled micelles and compared them with thermodynamically stable filled micelles that were self-assembled in the solution.
我们使用粗粒化分子动力学模拟表明，具有所需大小和填充量的亲水分子胶束可以在碳纳米管表面上自组装。我们模拟了带有开口端的水合（40,0）碳纳米管上的胶束形成，该开口端覆盖有两亲性双头 CH(3)(CH(2))(14)CH(((CH(2)OCH(2)CH(2))(2)(CH(2)COCH(2)))(2)H)(2)或单头 CH(3)(CH(2))(14)CH(2)((CH(2)OCH(2)CH(2))(2)(CH(2)COCH(2)))(4)H 脂质，并填充了十六烷分子。一旦纳米管内的十六烷分子被加压，表面的脂质被周围流动的水拖拽，在纳米管尖端就会依次形成动力学稳定的充满十六烷分子的胶束。我们研究了由此形成的动力学稳定填充胶束的稳定性，并将其与在溶液中自组装的热力学稳定填充胶束进行了比较。
