Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline
conference paper
Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond energy, potential energy and solubility parameter during the transformation from the rubbery to the glassy state have been analysed in this work. A new method using the solubility versus temperature (δ-T) curve for predicting the T <sub>g</sub> of polymer are suggested.
TNO Identifier
426354
ISSN
18777058
Source title
24th Eurosensors Conference, 5-8 September 2010, Linz, Austria
Collation
4 p.
Pages
1268-1271
Files
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