Computer Modeling of Polymer Structure and Fundamental Properties

摘要: Computer modeling of polymers can be pursued with a variety motivations. An important intellectual motivation is the development fundamental understanding, at atomic level, origin physical properties macromolecules. The emphasis on an atom-based model for stressed here, because then performed structures that make immediate and unambiguous contact language used by chemists who synthesize polymers. models also permit incorporation in software information obtained from firmly based experimental theoretical studies appropriately chosen molecules low molecular weight.