THE PROPERTIES OF A SINGLE POLYMER CHAIN IN SOLVENT CONFINED IN A SLIT： A MOLECULAR DYNAMICS SIMULATION

• Published in: Chinese journal of polymer science 2013-03, Vol.31 (3), p.388-398
• Main Authors: Fu, Cui-liu, Sun, Zhao-yan, An, Li-jia
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Condensed Matter Physics; Industrial Chemistry/Chemical Engineering; Polymer Sciences; 分子动力学模拟; 单链; 扩散行为; 溶剂; 物业; 狭缝; 聚合物链; 高分子
• ISSN: 0256-7679; 1439-6203
• DOI: 10.1007/s10118-013-1231-x

A single polymer chain in solvent confined in a slit formed by two parallel plates is studied by using molecular dynamics simulation method. The square radii of gyration and diffusion behaviors of polymers are greatly affected by the distance between the two plates, but they do not follow the same way. The chain size decays drastically with increasing h （h is the distance between two plates）, until a basin occurs, and a universal h/（Rg）o dependence for polymer chains with different degrees of polymerization can be obtained. While, for the chain＇s diffusion coefficient, it decays monotonously and there is no such basin-like behavior. Furthermore, we studied the radial distribution function of confined polymer chains to explain the reason why there is a difference for the decay behaviors between dynamic properties and static properties. Besides, we also give the degree of confinement dependence of the static scaling exponent for a single polymer chain. Our work provides an efficient way to estimate the dynamics and static properties of confined polymer chains, and also helps us to understand the behavior of polymer chains under confinement.