Self-Assembly Of Cetyl Maltose On Carbon Nanotubes By Molecular Dynamics Simulation

Experimental results indicate that cetyl maltose can be used to functionlize carbon nanotube (CNT). The functinlized CNT has special properties due to the interaction between cetyl maltose and CNT. In this work, the interaction between cetyl maltose and CNT and the mophology of the surfactants on wall of CNT was studed by carring out molicular dynamic simulation.Due to the large system sizes and the potentially very large conformational space, simulations of the interaction of cetyl maltose and CNT are very challenging at the all atom (AA) level. An alternative to the AA approach is the use of coarsegrained (CG) force fields, which provide a useful methodology to study large systems on a long time scale at reasonable computational cost.The CG parameters for cetyl maltose are optimized by comparison to conformations and physical properties sampled with an atomistic force field. The effect of the concentration of cetyl maltose on the interaction between cetyl maltose and carbon nanotube was studied. The results indicate that cetyl maltoses prefer to agglomerate together rather than spread over the entire available surface of the CNT, and the interaction energy between carbon nanotubes and tails group of cetyl maltose gradually increases with the concentration of cetyl maltose.The effect of methanol on the interaction between cetyl maltose and CNT was studied. The resutls show the infuence of methanol on the interations is more obvious as the available cetyl maltose in the system increases. The surfactans, cetyl maltose, adsorbe on the wall of CNT more uniformly. As the concentration of methanol increases, the interaction energy between CNT and the tails groups of cetyl maltose increases and the tail-tail interaction energy reduces.