Servizio Comunitario di Informazione in materia di Ricerca e Sviluppo - CORDIS

Group contribution based polymer property prediction and Computer Aided Polymer Design tool

The Computer Aided Polymer Design (CAPD) is a tool that assists the user in designing polymers with specific target properties. The output is in the form of suggested polymers described as repeat units (linear polymer structures) and/or for the identified polymer repeat units, the structural information (in terms of number of branches, branch length and molecular weight that satisfy the property targets. In this way, it serves as a first screening, which is very fast, easy and reliable. It provides a list of candidate polymers that can be further tested with laboratory experiments to identify the final product. Thereby, CAPD contributes in product development and analysis by minimizing cost and time by helping the designer to focus on candidates that are most likely to lead to a successful product.

At the current state, a tool for generating property prediction methods for polymer structures has been developed and a tool for generating the molecular structures of chemicals has also been developed. The next stage is to modify the structure generation tool to generate only the incomplete structure (which is a polymer repeat unit). The tool is Windows-based and comes with an easy to use interface.

Test problems generating the structures of polymer repeat units are available. Also, property estimation of polymer repeat units as well as repeat unit structures is possible in the current version. For property estimation of polymer repeat units, the developed model uses a group contributionplus concept where the contribution of any unavailable group is predicted through a topology index based methodology.

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