Atomistic modelling of semicrystalline polymers
Susana Figueroa-Gerstenmaier
División de Ciencias e Ingenierías, Campus León
Universidad de Guanajuato, León, Guanajuato, MEXICO
Characterization of two crystalline phases ( d and e ) of syndiotactic polystyrene using molecular modelling is discussed. These two polymorphs present nanoporosity, being able to adsorb molecules of low molecular weight in their cavities ( d ) or in their channels ( e ). By means of Grand Canonical Monte Carlo molecular simulations, adsorption isotherms of hydrogen were calculated, exploring the possible utilization of these materials with storage purposes. Molecular Dynamics simulations were performed to determine self diffusion behaviour of light gases and these results, combined with a geometric method, were employed to measure the size of the nanochannels of the e polymorph.