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运用分子动力学方法对纳米通道内的高分子稀溶液进行了模拟,分析了通道宽度、壁面性质和链长对高分子链构象参数和质心密度分布的影响。模拟结果表明:随着通道宽度和壁面接触角的增大,回转半径逐渐减小,高分子链实现了从二维构象向三维构象的转变;通道宽度的减小和壁而接触角的增大,均导致高分子链远离壁面;在通道宽度一定时,长链高分子易呈伸展状且远离壁面,而短链易呈团聚状且移向壁面.
Molecular dynamics simulation was used to simulate the dilute polymer solution in nanochannels. The effects of channel width, wall properties and chain length on the conformational parameters and centroid density distribution of macromolecular chains were analyzed. The simulation results show that the radius of gyration decreases with the increase of the width of the channel and the contact angle of the wall, and the transition from the two-dimensional conformation to the three-dimensional conformation is realized by the polymer chain. The decrease of the channel width and the increase of the contact angle of the wall , All lead to the polymer chain away from the wall. When the channel width is constant, the long-chain polymer tends to stretch and stay away from the wall, while the short chain tends to agglomerate and move to the wall.