chapter6(polymphyscourse)-全文預(yù)覽
【正文】 embleSamplingCalculation MethodsMolBulkStStProperties Figure . Computation of molecular and material properties Rational Design of Molecules 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。 to do the analytical work。 applications. Investigation of methods for property prediction =====(1) whether it might be worthwhile to synthesize the material amp。 mechanistic basis of phenomena by paring theoretical calculation with experimental results == better understanding of the material under development amp。 its interaction with other molecules to trigger what may be a very plicated scheme of reactions amp。 fragrances, polymeric materials, and inorganic materials such as solid catalysts, metals, and posites。 experiment. By providing a structural basis for the interpretation of phenomena, theory will help introduce a rational means for designing new materials. Simultaneously, each experiment serves as a check on theoretical prediction. The above two approaches plement and strengthen each other.MolObservation amp。 ComputerE
職業(yè)教育相關(guān)推薦
鄂ICP備17016276號-1