Spreading dynamics of polymer nanodroplets
Spreading dynamics of polymer nanodroplets
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DOI：
10.1103/physreve.68.061603
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发表时间：
2003-12-01
影响因子：
2.4
通讯作者：
Webb, EB
中科院分区：
文献类型：
--
作者：
Heine, DR;Grest, GS;Webb, EB
采用分子动力学模拟方法研究了聚合物液滴的扩散过程。为了研究前驱体脚和大液滴的动力学，使用珠子弹簧模型对每链长度为10、20和40个单体的聚合物模拟了20万个单体的大半球形液滴。我们比较了在平面和原子表面上的扩散，链长效应，以及朗之万和耗散粒子动力学恒温器的不同应用。我们发现前体脚的扩散行为与液滴在平面和原子表面上扩散的分子动力学模型非常吻合。尽管与以往的模拟相比，系统规模大，模拟时间长，但我们发现需要更大的系统来观察半球形扩散液滴的水动力行为。
The spreading of polymer droplets is studied using molecular dynamics simulations. To study the dynamics of both the precursor foot and the bulk droplet, large hemispherical drops of 200 000 monomers are simulated using a bead-spring model for polymers of chain length 10, 20, and 40 monomers per chain. We compare spreading on flat and atomistic surfaces, chain length effects, and different applications of the Langevin and dissipative particle dynamics thermostats. We find diffusive behavior for the precursor foot and good agreement with the molecular kinetic model of droplet spreading using both flat and atomistic surfaces. Despite the large system size and long simulation time relative to previous simulations, we find that even larger systems are required to observe hydrodynamic behavior in the hemispherical spreading droplet.