Department of Chemical Engineering, Columbia University, New York, New York 10027, USA.
Phys Rev Lett. 2012 Nov 9;109(19):198301. doi: 10.1103/PhysRevLett.109.198301. Epub 2012 Nov 7.
Nonequilibrium molecular dynamics simulations are used to show that the shear viscosity of a polymer melt can be significantly reduced when filled with small energetically neutral nanoparticles, apparently independent of the polymer's chain length. Analogous to solvent molecules, small nanoparticles act akin to plasticizers and reduce the viscosity of a polymer melt. This effect, which persists for particles whose sizes are as large as the chain size or the entanglement mesh size, whichever is smaller, can be overcome by making the chain-nanoparticle interactions significantly attractive. Our simulations allow us to systematically organize the viscosity data of filled polymer melts, and thus provide a strong basis from which to predict the flow behavior of these commercially important class of materials.
非平衡分子动力学模拟表明,当聚合物熔体中填充小的、能量上中性的纳米颗粒时,其剪切黏度可以显著降低,而这显然与聚合物的链长无关。类似溶剂分子,小的纳米颗粒起到增塑剂的作用,降低聚合物熔体的黏度。这种效应在颗粒尺寸与链尺寸或缠结网尺寸(取两者中的较小者)相当的情况下仍然存在,但可以通过使链-纳米颗粒相互作用显著增强吸引力来克服。我们的模拟允许我们系统地组织填充聚合物熔体的黏度数据,从而为预测这些具有商业重要性的材料的流动行为提供了坚实的基础。