Monte Carlo simulation of self-assembled polymers, domains, and disks

埃默里大学的James Kindt教授得到了理论和计算化学项目的支持，对自组装聚合物、结构域和磁盘进行了研究。James Kindt小组的研究将使用非晶格粗粒度模拟来研究表现出可逆自组装的主要系统类别。要研究的现象包括平衡聚合物中的向列液晶有序；自组装纤维可逆交联成凝胶或网络，重点是结构蛋白肌动蛋白；静电偶极相互作用对空气-水界面流体表面活性剂单层畴的形状、大小和位置分布的影响以及自组装的混合脂质双层圆盘或“双胞体”的液晶排序。模拟将采用一种新颖的蒙特卡罗方法来模拟多分散自组装系统，以有效地平衡聚集体的数量及其大小和形状分布。域和磁盘模拟也将依赖于最近开发的一种方法，用于自组装二维环或磁盘的平衡尺寸和形状分布的蒙特卡罗采样。模拟模型的设计将允许对自组装的统计理论进行严格的测试，并阐明开放的实验问题。自组装系统建模方法的进步和对自组装的基本理解超越了化学，也影响了材料科学和生物学。在材料科学中，可逆自组装聚集体被用作模板，用于生产用于催化和光子学的高级介孔材料，并已聚合成新型弹性体。改进的理论和建模主动性可以显著优化制造路径。在生物科学中，这里所做的工作将有助于分析蛋白质的结构和理解细胞框架的功能。

Professor James Kindt, of Emory University, is supported by the Theoretical and Computational Chemistry Program to perform research on self-assembled polymers, domains and disks. Research in James Kindt's group will use off-lattice coarse-grained simulations to study major classes of systems that exhibit reversible self-assembly. Phenomena to be studied include nematic liquid-crystalline ordering in equilibrium polymers; reversible cross-linking of self-assembled fibers into gels or networks, with an emphasis on the structural protein actin; influence of electrostatic dipolar interactions on the shape, size, and position distributions of fluid surfactant monolayer domains at the air-water interface; and liquid-crystalline ordering of self-assembled mixed-lipid bilayer disks or "bicelles". The simulations will employ a novel Monte Carlo approach for modeling polydisperse self-assembled systems to efficiently equilibrate both the number of aggregates and their size and shape distributions. Domain and disk simulations will also rely on a recently developed method for Monte Carlo sampling of equilibrium size and shape distributions of self-assembling two-dimension rings or disks. Simulation models will be designed to permit rigorous tests of statistical theories of self-assembly as well as to shed light on open experimental questions.Advances in methodology for modeling self-assembled systems and in the fundamental understanding of self-assembly transcend chemistry and also impact materials science and biology. In materials science, reversibly self-assembled aggregates are used as templates in the production of advanced mesoporous materials for catalysis and photonics, and have been polymerized in novel elastomers. Fabrication pathways can be significantly optimized from the improved theory and modeling initiative here. In the biological sciences, the work performed here will aid in analyzing the structure of proteins and in understanding the function of the cell framework.