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arXiv 1107.2898cond-mat.softphysics.chem-ph
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变形表面上polymer液滴的静力学

Statics of polymer droplets on deformable surfaces

Fabien Léonforte, Marcus Müller

摘要:

采用球-弹簧模型的分子动力学模拟,研究了聚合物液滴在软变形表面上的平衡性质。该表面由聚合物刷组成,该聚合物刷具有不可逆地末端拴系到平坦固体基底上的线性均聚物链。我们通过改变接枝密度来调节表面的柔软度。液滴由各种链长的珠弹簧聚合物组成。首先,这两个系统,刷和聚合物液体,进行了独立的研究,以确定其静态和动态性能。特别是,使用AFM实验的数值实现,我们测量的剪切模量的刷子表面和比较的结果,理论预测。然后,我们研究了具有不同接触角的聚合物液滴在不同柔软度的基底上的润湿行为。密度分布揭示,在一定条件下,形成的润湿脊下的三相接触线。帽形液滴和圆柱形液滴也进行了比较,以估计线张力相对于液滴尺寸的影响。最后,模拟的结果进行了比较,占的表面张力和软基板的顺应性的现象学的自由能计算。取决于表面/液滴相容性、表面柔软度和液滴尺寸,观察到两种制度之间的过渡:从液滴表面能平衡与表面的粘附力的一种制度,这是经典的Young-Dupré润湿制度,到粘附力、液滴和表面弹性能之间发生耦合的另一种制度。

英文摘要:

The equilibrium properties of polymer droplets on a soft deformable surface are investigated by molecular dynamics simulations of a bead-spring model. The surface consists of a polymer brush with irreversibly end-tethered linear homopolymer chains onto a flat solid substrate. We tune the softness of the surface by varying the grafting density. Droplets are comprised of bead-spring polymers of various chain lengths. First, both systems, brush and polymer liquid, are studied independently in order to determine their static and dynamic properties. In particular, using a numerical implementation of an AFM experiment, we measure the shear modulus of the brush surface and compare the results to theoretical predictions. Then, we study the wetting behavior of polymer droplets with different contact angles and on substrates that differ in softness. Density profiles reveal, under certain conditions, the formation of a wetting ridge beneath the three-phase contact line. Cap-shaped droplets and cylindrical droplets are also compared to estimate the effect of the line tension with respect to the droplet size. Finally, the results of the simulations are compared to a phenomenological free-energy calculation that accounts for the surface tensions and the compliance of the soft substrate. Depending on the surface/drop compatibility, surface softness and drop size, a transition between two regimes is observed: from one where the drop surface energy balances the adhesion with the surface, which is the classical Young-Dupré wetting regime, to another one where a coupling occurs between adhesion, droplet and surface elastic energies.

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