title: Enhancement of surface nonwettability by grafting loops.
abstract: We present a computer simulation study on the nonwettability of a flat surface tethered with deformable looped polymer chains. Two kinds of loops are studied: monodispersed loops (loops with the same length) and polydispersed loops (loops with different lengths). Both kinds of loops include two arrangements: with regularly tethered sites and with randomly tethered sites. Regularly grafted loops form typical grooves on the surface, while randomly grafted loops form a more rugged surface. For monodispersed loops, we analyze the factors that influence the nonwettability when varying the rigidity of the loops. The loops are divided into two categories based on their rigidity according to our previous analysis procedure (Phys. Chem. Chem. Phys., 2016, 18, 18767-18775): rigid loops and flexible loops. It is found that the loop can partially form a re-entrant-like structure, which is helpful to increase the nonwettability of the surface. The surfaces with grafted loops have increased nonwettability, especially those grafted with flexible chains. However, the contact angle on the loop structure cannot further increase for the rigid chains due to a large top layer density (Phys. Chem. Chem. Phys., 2016, 18, 18767-18775). For polydispersed loops, the contact angle is highly related to the rigidity of the long loops that contact the droplet. Different from monodispersed loops, the mechanism of the nonwettability of polydispersed loops is attributed to the supporting ability (rigidity) of long loops.
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China. hongliu@jlu.edu.cn.
authors.forename: Han-Wen
authors.initials: HW
authors.lastname: Pei
authors.affiliation: Ophthalmic Center of the Second Hospital, Jilin University, Ziqiang Street 218, Changchun, 130000, China.
authors.forename: Xiao-Li
authors.initials: XL
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China. hongliu@jlu.edu.cn and Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität, Darmstadt 64287, Germany.
authors.forename: Hong
authors.identifier: http://orcid.org/0000-0002-7256-5751
authors.initials: H
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China.
authors.forename: You-Liang
authors.initials: YL
authors.lastname: Zhu
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China. hongliu@jlu.edu.cn.
authors.forename: Zhong-Yuan
authors.initials: ZY
authors.lastname: Lu