Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599-3290, USA.
J Phys Chem B. 2011 Jan 27;115(3):422-32. doi: 10.1021/jp108461z. Epub 2010 Dec 27.
A density functional theory of the spatial distribution and biaxial nematic order of polymers of arbitrary length and rigidity inside a spherical cavity is proposed. The local order of different chain segments is considered as an alignment to a spatially varying director field of cylindrical symmetry. The steric interactions are taken into account in the second virial approximation. Polymer density and orientational order distributions inside the spherically cavity are the principal results. It was found that short and flexible polymers were located at the center of the sphere and were orientationaly disordered. Upon increasing polymer length and/or polymer rigidity, the location of the polymer was continuously shifted toward the surface of the spherical cavity and the polymer segments became gradually more aligned. Parameters have been selected to model the behavior of genomes in spherical viral capsids.
提出了一种任意长度和刚性聚合物在球形腔内部的空间分布和双轴向向列有序的密度泛函理论。不同链段的局部有序被认为是对具有圆柱对称性的空间变化的指向矢场的取向。在第二维里近似中考虑了位阻相互作用。球形腔内部的聚合物密度和取向有序分布是主要结果。结果发现,短而灵活的聚合物位于球体的中心,且取向无序。随着聚合物长度和/或刚性的增加,聚合物的位置不断向球形腔的表面移动,聚合物链段逐渐变得更加取向有序。选择参数来模拟基因组在球形病毒衣壳中的行为。