chapter6(polymphyscourse)(已修改)
2024-10-12 13:52 本頁面
【正文】 Chapter 6 Introductory Macromolecular Design (pp 326389)Purpose of modelingPolymer research ===== new materials, processes, products amp。 applications. Investigation of methods for property prediction =====(1) whether it might be worthwhile to synthesize the material amp。 to do the analytical work。(2) suggestion of alternative structures to consider。(3) insights into the structural amp。 mechanistic basis of phenomena by paring theoretical calculation with experimental results == better understanding of the material under development amp。 suggestions of new formulations or treatments to improve its properties.Goals of Predictive Methods: develop standardized procedures to pute structures and properties without synthesizing the actual material. (., start with an atomiclevel model of a proposed polymer and use approximate theory and calculations to predict its structural details and its material properties, and use design at the molecular level to creat a material with the designed properties.) Molecular vs. Bulk Properties:a single molecule surrounded by vacuum == heat of formation amp。 other thermodynamic properties, the dipole moment, the polarizability and higher electrical moments, the steric amp。 electrostatic fields, and the spectral properties of the molecule. (directly calculated.)a drug molecule amp。 its interaction with other molecules to trigger what may be a very plicated scheme of reactions amp。 biochemical processes.MolMolecularStStStructureMolConformationCalculation Method(s)MolMolecularStStPropertiesMolArran
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