论文标题
高度纠缠聚合物熔体的限制和独立电影的有效平衡
Efficient equilibration of confined and free-standing films of highly entangled polymer melts
论文作者
论文摘要
在限制或自由表面中含有高度纠缠的长聚合物链的聚合物熔体的平衡是计算机模拟的挑战。我们通过首先研究聚合物融化的基于限制在两个平行于壁的两个方向的周期性边界条件之间的软球模型来解决这个问题。然后，我们应用反向图来重新插入基础珠子弹簧模型的微观细节。调谐壁电势的强度，在墙壁附近甚至保持在平衡中的受限聚合物熔体的单体密度也保持在散装密度。在薄弱的限制方案中，我们观察到链的构象性能与散装熔体中相同的构象性能，表明我们的封闭聚合物熔体已经达到了平衡状态。我们的方法提供了一种有效的方法，可以平衡具有不同厚度的大型聚合物膜，并且不局限于特定的基础微观模型。关闭垂直于墙壁的方向的墙壁电势，使能够使用一种辅助底物研究独立的高度纠缠的聚合物膜或聚合物膜。
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere coarse-grained model confined between two walls with periodic boundary conditions in two directions parallel to the walls. Then we apply backmapping to reinsert the microscopic details of the underlying bead-spring model. Tuning the strength of the wall potential, the monomer density of confined polymer melts in equilibrium is kept at the bulk density even near the walls. In a weak confining regime, we observe the same conformational properties of chains as in the bulk melt showing that our confined polymer melts have reached their equilibrated state. Our methodology provides an efficient way of equilibrating large polymer films with different thicknesses and is not confined to a specific underlying microscopic model. Switching off the wall potential in the direction perpendicular to the walls, enables to study free-standing highly entangled polymer films or polymer films with one supporting substrate.
