论文标题
纳米立方体中大分子的聚集
Aggregation of a macromolecule in a nano cube
论文作者
论文摘要
我们使用立方晶格在纳米立方体中实现了大型长高斯半柔性聚合物链，将大分子建模为无限长的高斯半柔性聚合物链。递归关系的修改版本用于计算链的大规范分区功能，以研究纳米聚合物聚集体的不同热动力特性，而不是大分子的相应散装行为。我们对大分子的热力学特性的分析估计值清楚地表明，聚合物链的纳米骨料比其相应的体积状态具有有趣且独特的构象统计量，并且本报告中所述的方法可以轻松扩展以研究Nano Dimensions中自动助剂聚合物链的热力学。
We model a macromolecule as an infinitely long Gaussian semi-flexible polymer chain and the conformations of the chain were realized in the nano cube using a cubic lattice. A modified version of the recursion relations is used to calculate the grand canonical partition function of the chain to investigate distinct thermo-dynamical properties of the nano polymer aggregate than corresponding bulk behaviour of the macromolecule. Our analytical estimates on the thermodynamical properties of the macromolecule clearly show that the nano aggregate of the polymer chain has interesting and distinct conformational statistics than its corresponding bulk state, and the method described in the present report can be easily extend to investigate the thermodynamics of the selfavoiding polymer chain in the nano dimensions.
