MOLECULAR-DYNAMICS SIMULATION OF SYNDIOTACTIC AND ISOTACTIC POLY(METHYL METHACRYLATE) IN BENZENE

We carry out molecular dynamics simulations of syndio- and isotactic poly(methyl methacrylate) (PMMA) using explicit benzene as solvent. Experiments show that the tacticity of PMMA strongly influences the q-dependence of the scattering intensity. Here we calculate X-ray scattering intensities of high molecular weight fragments constructed from simulation trajectories. We compare these results with experimental measurements as well as other theoretical models based on the rotational isomeric state approach. Furthermore, we analyze the conformational scaling behavior and the solvation shell structure.