Designation of monomers and blends examined in this work. The data represent the percentage of each monomer in the blend.

<p>Designation of monomers and blends examined in this work. The data represent the percentage of each monomer in the blend.</p

Image of [3₇₀

<p>–<b>1₃₀].</b></p

Results of molecular dynamics simulation of density versus temperature for the blend of monomer 1 and 3 in a 70∶30 ratio using aromatic bonds.

<p>Results of molecular dynamics simulation of density versus temperature for the blend of monomer 1 and 3 in a 70∶30 ratio using aromatic bonds.</p

Quantifying the Effect of Polymer Blending through Molecular Modelling of Cyanurate Polymers

<div><p>Modification of polymer properties by blending is a common practice in the polymer industry. We report here a study of blends of cyanurate polymers by molecular modelling that shows that the final experimentally determined properties can be predicted from first principles modelling to a good degree of accuracy. There is always a compromise between simulation length, accuracy and speed of prediction. A comparison of simulation times shows that 125ps of molecular dynamics simulation at each temperature provides the optimum compromise for models of this size with current technology. This study opens up the possibility of computer aided design of polymer blends with desired physical and mechanical properties.</p> </div

Thermal data from molecular simulation (Transition and onset temperatures in °C).

<p>Thermal data from molecular simulation (Transition and onset temperatures in °C).</p

Results of molecular dynamics simulation of density versus temperature for the homopolymer of PT30.

<p>Results of molecular dynamics simulation of density versus temperature for the homopolymer of PT30.</p

Image of delocalised triazine ring formed through polymerisation.

<p>Image of delocalised triazine ring formed through polymerisation.</p

Comparison of predicted and experimental thermal data (all +/−5°C).

<p>Comparison of predicted and experimental thermal data (all +/−5°C).</p

Results of molecular dynamics simulation of density versus temperature for the blend of <i>BADCy:LECy</i> in a 50∶50 blend.

<p>Results of molecular dynamics simulation of density versus temperature for the blend of <i>BADCy:LECy</i> in a 50∶50 blend.</p

Scheme of cyclotrimerisation to triazine.

<p>Scheme of cyclotrimerisation to triazine.</p