首页> 外文会议>High performance computing in science and engineering '99 : Transactions of the High Performance Computing Center Stuttgart(HLRS) 1999 >Symmetric diblock copolymers confined into thin films: a monte carlo investigation on the CRAY T3E
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Symmetric diblock copolymers confined into thin films: a monte carlo investigation on the CRAY T3E

机译:对称的二嵌段共聚物被限制在薄膜中:对CRAY T3E的蒙特卡洛研究

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We present the results of large scale computer simulations targeted at investigation the phase stability and the structure of symmetric AB diblock copoymers in thin films. The connectivity of the two different monomer species A and B in the diblock copolymer prevents macrophase separation and the molecules assemble into A-rich and B-rich domains on the scale of the molecule's extension. This large length scale of the ordering phenomena makes these polymeric systems a promising candidate for revealing the universal features of self-assembling in amphiphilic molecules. However, the widely spread length and time scales impart protracted long relaxation times to the systems and pose a challenge for computer simulations. Parallel supercomputers like the CRAY T3E are necessary for equilibrating systems with structure on very different length scales. In order to investigate the stability of different phases we quench several systems with identical parameters from the disordered state to a temperature in the intermediate segregation regime and monitor the morphology. Three film thickness are investigated and we find lamellar phases which are parallel and perpendicular oriented lamellar phases. The results are compared to analytical calculations, and the influence of capillary waves on the profiles in the thin film are discussed.
机译:我们提出了大规模计算机仿真的结果,旨在研究薄膜中对称AB双嵌段共聚体的相稳定性和结构。二嵌段共聚物中两种不同单体物种A和B的连通性可防止宏观相分离,并且分子在分子延伸范围内组装成富含A和富含B的域。这种大范围的有序现象使得这些聚合物体系成为揭示两亲分子中自组装普遍特征的有前途的候选者。然而,广泛分布的长度和时间尺度使系统延长了较长的弛豫时间,并给计算机仿真带来了挑战。诸如CRAY T3E的并行超级计算机对于平衡长度范围非常不同的结构的系统是必需的。为了研究不同相的稳定性,我们淬灭了几个具有相同参数的系统,这些参数从无序状态到中间偏析状态下的温度均处于中间状态,并监测其形态。研究了三种膜的厚度,我们发现了平行和垂直取向的层状相的层状相。将结果与分析计算进行比较,并讨论了毛细管波对薄膜轮廓的影响。

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