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

埃默里大学的詹姆斯·金特教授得到了理论和计算化学计划的支持，从事自组装聚合物、结构域和盘的研究。詹姆斯·金特团队的研究将使用非晶格粗粒度模拟来研究显示可逆自组装的主要系统类别。需要研究的现象包括平衡聚合物中的向列型液晶有序化；自组装纤维的可逆交联成凝胶或网络结构，重点是结构蛋白肌动蛋白；静电偶极相互作用对空气-水界面上流体表面活性物质单分子层域的形状、大小和位置分布的影响；以及自组装混合脂质双层盘或双分子层的液晶有序化。模拟将使用一种新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尺寸和形状分布。磁区和圆盘的模拟也将依赖于最近开发的蒙特卡罗采样方法，用于对自组装的二维环或圆盘的平衡尺寸和形状分布进行采样。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。自组装系统建模的方法学和对自组装的基本理解方面的进步超越了化学，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，用于制备用于催化和光子学的先进介孔材料，并已在新型弹性体中聚合。在这里，通过改进的理论和建模举措，可以显著优化制造路径。在生物科学中，这里进行的工作将有助于分析蛋白质的结构和了解细胞框架的功能。

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.