Vao-soongnern Visit
Laboratory of Computational and Applied Polymer Science, School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand.
J Nanosci Nanotechnol. 2006 Dec;6(12):3977-80. doi: 10.1166/jnn.2006.676.
The thermodynamic, conformational and orientational properties of polymer melts grafted on a solid substrate were obtained from a novel Monte Carlo (MC) simulation of coarse-grained model of polyethylene (PE). The interface between a non-interacting hard surface and a bulk PE melt, with all chains of which are grafted on the plane, has been studied. Different PE melts, of mean molecular length from C40 and C80, have been investigated, at grafting densities ranging from 0.92 to 1.85 nm. Profiles of monomer density and free end density, bond orientation, and average monomer position along a chain were studied. Quantitative measured in the simulations are derived from the analytical self-consistent field (SCF) theory and compared with the simulation data. The conformational and orientational properties can be quite accurately described by the theory, with some discrepancies observed near the wall and at the tail of the profile. Additional results concerning thermodynamic and surface energy of the brush are also presented.
通过对聚乙烯（PE）粗粒化模型进行新颖的蒙特卡罗（MC）模拟，获得了接枝在固体基质上的聚合物熔体的热力学、构象和取向性质。研究了非相互作用硬表面与本体PE熔体之间的界面，其中所有链均接枝在该平面上。研究了平均分子长度为C40和C80的不同PE熔体，接枝密度范围为0.92至1.85纳米。研究了单体密度和自由端密度分布、键取向以及沿链的平均单体位置。模拟中的定量测量值源自解析自洽场（SCF）理论，并与模拟数据进行了比较。该理论可以相当准确地描述构象和取向性质，但在壁附近和分布尾部观察到一些差异。还给出了有关刷的热力学和表面能的其他结果。
