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

自组装聚合物、域和圆盘的蒙特卡罗模拟

• 批准号: 0316076
• 负责人: James Kindt
• 金额: $ 24.96万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-07-01 至 2006-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0316076&HistoricalAwards=false
• 关键词: Monte; Carlo; simulation; self; assembled

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.

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、域和盘进行研究。 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。 所要研究的现象包括：平衡聚合物中的非线性液晶有序;自组装纤维形成凝胶或网络的可逆交联，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剂单分子层结构域的形状、尺寸和位置分布的影响;以及自组装混合脂质双层盘或“双胞”的液晶有序化。模拟将采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。域和磁盘模拟也将依赖于最近开发的方法的Monte Carlo抽样的平衡尺寸和形状分布的自组装二维环或磁盘。模拟模型的设计将允许自组装的统计理论的严格测试，以及揭示开放的实验问题。在方法的自组装系统建模和自组装的基本理解超越化学的进步，也影响材料科学和生物学。在材料科学中，可逆自组装聚集体被用作催化和光子学先进介孔材料生产中的模板，并已在新型弹性体中聚合。制造途径可以显着优化，从改进的理论和建模倡议在这里。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。