Varga Szabolcs, Fraden Seth
Department of Physics, University of Veszprém, P.O. Box 158, H-8200 Veszprém, Hungary.
J Chem Phys. 2007 Oct 21;127(15):154902. doi: 10.1063/1.2787009.
The phase behavior of the system of parallel rigid triblock copolymers is examined using the second virial density functional theory. The triblock particle consists of two identical infinitely thin hard rods of finite lengths on the opposite ends of one central hard cylinder with nonzero length and diameter. Stability analyses and free energy calculations show that the system of parallel particles can form not only uniform nematic and smectic A phases but also a smectic C phase. The stability and structure of the tilted structure are controlled by only the diameter and the length of the central cylinder segment. Interestingly, the diameter affects only the layer tilting and the periodicity, but not the packing fraction of the nematic to smectic-C transition. For all values of cylinder length the usual smectic A and smectic C transitions compete with each other and no nematic-columnar transition is observed. At low and high cylinder lengths the smectic A phase is stabilized first, while the smectic C is the most stable for intermediate length values.
利用第二维里密度泛函理论研究了平行刚性三嵌段共聚物体系的相行为。三嵌段粒子由两个相同的无限细的有限长度硬棒组成,位于一个非零长度和直径的中心硬圆柱体的相对两端。稳定性分析和自由能计算表明,平行粒子体系不仅可以形成均匀的向列相和近晶A相,还可以形成近晶C相。倾斜结构的稳定性和结构仅由中心圆柱体段的直径和长度控制。有趣的是,直径仅影响层倾斜和周期性,而不影响向列相到近晶C相转变的堆积分数。对于圆柱体长度的所有值,通常的近晶A相和近晶C相转变相互竞争,未观察到向列柱状转变。在低圆柱体长度和高圆柱体长度时,近晶A相首先稳定,而对于中间长度值,近晶C相最稳定。