Computational modelling to support novel material design

Computational modelling is a very efficient strategy to support the experimentalists on the development of novel materials design [1]. Via computer simulations, several properties influenced by the atomistic/molecular state can be determined; additionally, important mechanisms and crucial features influenced by dynamic changes can be evaluated. In order to illustrate the material design via computational modelling, we will present a molecular dynamics (MD) investigation on carbon dioxide (CO2) fixation routes towards synthesis of precursors for innovative urethanes [2]. The dynamics of the molecular groups were studied by taking into account known reaction mechanisms to investigate whether the optimal reaction conditions were observed. Radial distribution functions and self-diffusion coefficients were calculated. The MD analysis revealed that when applying the linear aliphatic epoxide groups as reagents, the dynamics of the groups tend to facilitate the reaction mechanisms by presenting a considerable amount of available CO2 molecules in the neighbourhood of the epoxy rings. The computational modelling results are in good agreement with the experimental findings, which showed via infrared spectroscopy the successful conversion of epoxy rings from linear aliphatic epoxide molecules into five-membered cyclic carbonates after reacting with CO2.