Lattice self-consistent field calculations of ring polymer brushes,Soft Matter

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Lattice self-consistent field calculations of ring polymer brushes
Soft Matter ( IF 2.9 ) Pub Date : 2018-02-13 00:00:00 , DOI: 10.1039/c8sm00140e
Wenjuan Qiu _{1,

2,

3,

4} , Baohui Li _{1,

2,

3,

4} , Qiang Wang _{5,

6,

7,

8}

Affiliation

We reported the first systematic study using lattice self-consistent field (LSCF) calculations of ring homopolymer brushes grafted onto a flat and homogeneous surface and immersed in an explicit and athermal solvent, which are either uncompressed, compressed by a flat and impenetrable surface, or compressed by an identical brush. Our results clearly show that ring brushes are slightly less stretched than, thus nearly but not completely identical to, the “equivalent” linear brushes having half the chain length and double the grafting density. Our LSCF results are consistent with the molecular simulation results reported in the literature (Reith et al., Europhys. Lett., 2011, 95, 28003; Erbas and Paturej, Soft Matter, 2015, 11, 3139), except that Erbas and Paturej reported that the normal pressure of two opposing ring brushes is only half of the “equivalent” linear brushes at melt density.

中文翻译：

环状聚合物电刷的晶格自洽场计算

我们报道了第一个使用晶格自洽场（LSCF）计算的环状均聚物刷的系统研究，该刷接枝到平坦均匀的表面上并浸入显性和无热的溶剂中，这些溶剂未压缩，被平坦且不可穿透的表面压缩，或者用相同的刷子压缩。我们的结果清楚地表明，环刷的拉伸程度比链长一半且接枝密度加倍的“等效”线性刷略小，因此几乎但不完全相同。我们的LSCF结果与文献中报道的分子模拟结果（思一致等人，Europhys快报。，2011，95，28003; Erbas和帕图雷伊，软物质，2015年，11，3139），不同之处在于Erbas和帕图雷伊报道，两个相对的环的电刷的常压只有一半的“等效”线性在熔体密度刷子。

更新日期：2018-02-13

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