Physics Department, University of L'Aquila, Via Vetoio, 67100 L'Aquila, Italy.
J Chem Phys. 2012 Jul 14;137(2):024901. doi: 10.1063/1.4732851.
We present a coarse-grained model for linear polymers with a tunable number of effective atoms (blobs) per chain interacting by intra- and intermolecular potentials obtained at zero density. We show how this model is able to accurately reproduce the universal properties of the underlying solution of athermal linear chains at various levels of coarse-graining and in a range of chain densities which can be widened by increasing the spatial resolution of the multiblob representation, i.e., the number of blobs per chain. The present model is unique in its ability to quantitatively predict thermodynamic and large scale structural properties of polymer solutions deep in the semidilute regime with a very limited computational effort, overcoming most of the problems related to the simulations of semidilute polymer solutions in good solvent conditions.
我们提出了一种具有可调有效原子（团块）数的线性聚合物的粗粒化模型，这些原子通过在零密度下获得的分子内和分子间势相互作用。我们展示了这种模型如何能够在不同的粗粒化水平和一系列链密度下准确地再现无热线性链的基础溶液的普遍性质，通过增加多团块表示的空间分辨率，即每个链的团块数，可以扩大链密度的范围。目前的模型具有独特的能力，可以在非常有限的计算工作量下定量预测聚合物溶液在半浓相区的热力学和大尺度结构性质，克服了与在良溶剂条件下模拟半浓聚合物溶液相关的大多数问题。
