Chapter 6 (Polym. Phys. Course)

Chapter 6 Introductory Macromolecular Design (pp 326-389)Purpose of modelingPolymer research =====>

Chapter 6 Introductory Macromolecular Design (pp 326-389) Purpose of modeling =====> Polymer research new materials, processes, products &applications. =====> Investigation of methods for property prediction (1) whether it might be worthwhile to synthesize the material &to do the analytical work; (2) suggestion of alternative structures to consider; (3) insights into the structural &mechanistic basis of phenomena by comparing ==> theoretical calculation with experimental results better understanding of the material under development &suggestions of new formulations or treatments to improve its properties. Goals of Predictive Methods: develop standardized procedures to compute structures and properties without synthesizing the actual material. (i.e., start with an atomic-level model of aproposed polymer and use approximate theory and calculations to at the predict its structural details and its material properties, and use design molecular level to creat amaterial with the designed properties.) Molecular vs. Bulk Properties: ==> asingle molecule surrounded by vacuum heat of formation &other thermodynamic properties, the dipole moment, the polarizability and higher electrical moments, the steric &electrostatic fields, and the spectral properties of the molecule. (directly calculated.) adrug molecule &its interaction with other molecules to trigger what may be a very complicated scheme of reactions &biochemical processes. Figure 6.1. Computation of molecular and material properties 1