Dynamics of Polyesters and Constrained Polymeric Hydrocarbons

快速的局部运动将用分子动力学来研究 仿真。 结果将纳入动态 旋转异构态形式主义，以延长时间 规模和规模的系统检查。 两种类型的系统 将被研究。 第一类是聚合烃类 严重受制于渠道。 在这里，该项目将侧重于 扭转振动对取向的影响 自相关函数，以及创建，寿命，迁移， 和破坏由独立的， 或相关的构象转变。 第二类型的 系统由聚酯和各种间隔物组成， 芳香族单元和具有荧光寿命的芳香族单元 短于或长于分子的时间尺度 动力学仿真 将进行荧光测量 对于聚酯，在内部动力学为 重要. 总体目标是增加时间尺度， 和系统的大小，容易受到基于原子的攻击， 内部动力学的研究。 聚酯是重要的工业材料， 试图将分子的运动与观察到的 特性. 计算机建模和关键实验都将 参与调查

Fast local motions will be studied by molecular dynamics simulations. The results will be incorporated into the dynamic rotational isomeric state formalism in order to extend the time scale and the size of the systems examined. Two types of systems will be studied. The first type consists of polymeric hydrocarbons severely constrained by channels. Here the project will focus on the influence of torsional oscillations on the orientation autocorrelation functions, and the creation, lifetimes, migration, and destruction of conformational defects arising from independent, or correlated, conformational transitions. The second type of system consists of polyesters with a variety of spacers between aromatic units, and aromatic units that have fluorescence lifetimes shorter than, or longer than, the time scales of the molecular dynamics simulations. Fluorescence measurements will be performed for the polyesters under conditions where the internal dynamics is important. The overall objective is to increases the time scales, and the sizes of systems, susceptible to attack by atom-based studies of the internal dynamics. Polyesters are important industrial materials, and this research seeks to relate the motions of the molecules to the observed properties. Both computer modeling and critical experiments will be part of the investigation.