Computer aided polymer design using multi-scale modelling

Brazilian Journal of Chemical Engineering

关键词: CAMD;    Polymer Design;    Molecular dynamics;    Property prediction;    Group contribution methods;    Polyisobutylene;    Diffusivity;    Multi-Scale Modelling;   

DOI  :  10.1590/S0104-66322010000300002

来源: DOAJ

【 摘 要 】

The ability to predict the key physical and chemical properties of polymeric materials from their repeat-unit structure and chain-length architecture prior to synthesis is of great value for the design of polymer-based chemical products, with new functionalities and improved performance. Computer aided molecular design (CAMD) methods can expedite the design process by establishing input-output relations between the type and number of functional groups in a polymer repeat unit and the desired macroscopic properties. A multi-scale model-based approach that combines a CAMD technique based on group contribution plus models for predicting polymer repeat unit properties with atomistic simulations for providing first-principles arrangements of the repeat units and for predictions of physical properties of the chosen candidate polymer structures, has been developed and tested for design of polymers with desired properties. A case study is used to highlight the main features of this multi-scale model-based approach for the design of a polymer-based product.

【 授权许可】

Unknown