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Crossover behavior in dilute polymer solutions: Square-well chains

机译:稀聚合物溶液中的交叉行为:方孔链

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Monte Carlo simulations for model polymer chains composed of hard spheres with square-well attractions were performed to find a precise relation between the parameters of a crossover theory and the parameters of the square-well chain. For sufficiently large bond lengths, there was a direct relation between the effective parameters of the crossover theory and the second- and third-virial coefficients of the square-well atoms. For the systems under study, the theta temperature is close to the Boyle temperature of the disconnected monomers, is mainly dependent on the details of the monomer-monomer interactions, and is only weakly dependent on the bond length of the chain. Above the theta temperature, the crossover theory is in good agreement with the simulation data. Near the theta point, the main effect of tricritical corrections is a shift in the critical amplitudes. Other effects are extremely small. The simulation data are consistent with the tricritical crossover theory. However, more precise data are needed to quantitatively test the tricritical crossover theory.
机译:进行了由具有方孔吸引的硬球组成的模型聚合物链的蒙特卡洛模拟,以发现交叉理论的参数与方井链的参数之间的精确关系。对于足够大的键长,交叉理论的有效参数与方阱原子的第二和第三虚拟系数之间存在直接关系。对于所研究的系统,θ温度接近未连接单体的波义耳温度,主要取决于单体与单体相互作用的细节,而仅弱取决于链的键长。在θ温度以上,交叉理论与仿真数据非常吻合。在θ点附近,三临界校正的主要作用是临界振幅发生偏移。其他影响很小。仿真数据与三临界交叉理论是一致的。但是,需要更精确的数据来定量测试三临界交叉理论。

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