The scaling behavior of the second virial coefficient of linear and ring polymer

• Published in: Science China. Chemistry Vol. 59; no. 5; pp. 619 - 623
• Main Authors: Li, Bing, Sun, Zhaoyan, An, Lijia, Wang, Zhen-Gang
• Format: Journal Article
• Language: English
• Published: Beijing Science China Press 01.05.2016; Springer Nature B.V
• Subjects: Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Monte Carlo simulation; Polymers; Scaling; Topology; Virial coefficients; 三体相互作用; 拓扑约束; 标度行为; 环状聚合物; 约束控制; 线性聚合物; 维里系数; 聚合物单体; topological constraints; 3-body interactions; scaling behavior; second virial coefficient; theta temperature
• ISSN: 1674-7291; 1869-1870
• DOI: 10.1007/s11426-015-5531-6

The scaling behavior of the second virial coefficient of ring polymers at the theta temperature of the corresponding linear polymer （θL） is investigated by off-lattice Monte Carlo simulations. The effects of the solvents are modeled by pairwise inter- action between polymer monomers in this approach. Using the umbrella sampling, we calculate the effective potential U（r） between two ring polymers as well as the second virial coefficient A2 of ring polymers at θL, which results from a combination of 3-body interactions and topological constraints. The trend in the strength of the effective potential with respect to chain length shows a non-monotonic behavior, differently from that caused only by topological constraints. Our simulation suggests that there are three regimes about the scaling behavior of A2 of ring polymers at θL： 3-body interactions dominating regime, the crossover regime, and the topological constraints dominating regime.