摘要
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 is adopted to study the dilute polymer chain solution in nanochannel. We analyze the effects of channel size, contact angle of wall and chain length on the conformation and center of mass density profiles of polymer chain. Our results show that： with increasing channel size and contact angle of wall, mean square radius of gyration decreases, and a transition from 2D to 3D configurations is observed; polymer chain migrates away from the channel wall, which results from decreasing channel size and increasing contact angle; for the same channel size, the longer chain that is stretched migrates from the wall, while the shorter chain that does not stretch moves toward the wall.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2014年第1期163-166,共4页
Journal of Engineering Thermophysics
基金
国家杰出青年基金项目(No.50825602)
国家自然科学基金项目(No.51136007
No.51106188)
国家优秀青年科学基金项目(No.51222603)
关键词
分子动力学
高分子链
构象
质心密度分布
molecular dynamics
polymer chain
conformation
center of mass density profile
