Interface water-induced hydrophobic carbon chain unfolding in water

Zhang Xie,Zheng Li,Gang Lou,Qing Liang,Jiang-Xing Chen,Jianlong Kou,Gui-Na Wei

Figure 1. Two typical initial conformations without hydrogen atoms at carbon chain end, (a) the folded state and (b) the unfolded state. The carbon atoms are depicted by spheres in cyan. The water molecules are shown as cloud-like. Gyration radius (Rg) of the hydrophobic carbon chain as a function of simulation time without (black) and with (red) electric field for using (c) initial conformation (a), and (d) initial conformation (b), respectively. The dashed blue lines are the critical Rg of the unfolded and folded carbon chain.