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

We carry out molecular dynamics simulations of syndio- and isotactic p oly(methyl methacrylate) (PMMA) using explicit benzene as solvent. Exp eriments show that the tacticity of PMMA strongly influences the q-dep endence of the scattering intensity. Here we calculate X-ray scatterin g intensities of high molecular weight fragments constructed from simu lation trajectories. We compare these results with experimental measur ements as well as other theoretical models based on the rotational iso meric state approach. Furthermore, we analyze the conformational scali ng behavior and the solvation shell structure.