A multi-scale modeling and simulation study to investigate the effect of roughness of a surface on its self-cleaning performance,Molecular Systems Design & Engineering

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A multi-scale modeling and simulation study to investigate the effect of roughness of a surface on its self-cleaning performance
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-07-17 , DOI: 10.1039/d0me00068j
Sushanta K. Sethi _{1,

2,

3,

4} , Manjinder Singh _{1,

2,

3,

4} , Gaurav Manik _{1,

2,

3,

4}

Affiliation

The importance of surface roughness on wettability is vital in developing novel techniques and materials for fabrication of self-cleaning coatings. In this study, the effect of varying roughness of a surface on its wettability was explored through changing the interspacing (a_i) and particle diameter (D) of ZnO agglomerated particles in poly(vinylacetate)-graft-poly(dimethylsiloxane) based coatings by constructing and simulating different atomistic and mesoscopic models. The surface roughness has been characterized in terms of roughness factor (R_q = D/a_i). Compared to the base matrix, a maximum enhancement in fluid phobicity was observed to be 33% and 172% against water and oil for R_q = 0.9. The surface energy increased moderately (∼21%) and interaction energy against an Al substrate significantly (∼1251%) by a 15 wt% filler incorporation. The investigation reveals that both a_i and filler concentration (thereby R_q) control imbibition of water/oil molecules by surface grooves to ensure limited wettability and useful self-cleaning ability. Specifically, optimal surface roughness is achieved at a critical R_q = 0.9 when the ZnO filler interspacing is neither too low for it to act as a continuous surface itself nor too high to allow easy penetration of fluid inside surface grooves.

中文翻译：

多尺度建模和仿真研究，研究表面粗糙度对其自清洁性能的影响

表面粗糙度对润湿性的重要性对于开发用于制造自清洁涂层的新颖技术和材料至关重要。在这项研究中，在它的润湿性的表面的粗糙度变化的影响通过改变interspacing（进行了探讨一个_我）和粒径（d - ）的氧化锌在附聚颗粒的聚（乙酸乙烯酯）接枝由聚（二甲基硅氧烷）基涂层构建和模拟不同的原子模型和介观模型。表面粗糙度已用粗糙度系数（R _q = D / a _i）。与基本基质相比，对于R _q = 0.9，相对于水和油，液体憎水性最大提高了33％和172％。通过掺入15 wt％的填料，表面能适度增加（〜21％），并且与Al基材的相互作用能显着（〜1251％）。调查结果显示，这两个一_我和填料浓度（从而ř _q）通过表面槽的水/油分子的控制渗吸，以确保有限的润湿性和有用的自洁能力。具体而言，在临界R _q下可获得最佳的表面粗糙度当ZnO填料的间距既不能太低而不能用作连续表面本身，又不能太高而不能轻易地使流体渗透到表面槽中时，其值为0.9。

更新日期：2020-08-17

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