Rapid Atom-Based Analysis of the Intramolecular Dynamics of Polymers

点击翻译按钮获取中文摘要

The objective of this research is a quantitative, computationally efficient, atom-based description of the dynamics of rotational isomerism in macromolecules. The formalism can be used to determine the rate of initial passage into any specified subset of the conformations of the chain. The validity of the theoretical formalism will be assessed by two types of experiments. The first type of experiment, performed in the laboratory with real molecules, is the measurement of the dynamics of the occupation of that subset of conformations that produces an intramolecular excimer, to be performed as functions of the fluorescence lifetime of the chromophore, chemical structure and length of the flexible fragment, and conformations of the flexible fragment that belong to the subset that produces excimer emission. The second experiment, performed with a computer, is a computationally intensive molecular dynamics simulation, with femptosecond time steps, the results of which will be compared with those obtained from the computationally much more efficient dynamic rotational isomeric state theory.