2009/05/28 by Amirhossein Ahmadi, Ahmadi, Amirhossein, Juan J. Freire +1
Chemical Engineering · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Material Dynamics and Properties #Polymer crystallization and properties #Rheology and Fluid Dynamics Studies #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.0905.4674
22 pages, 4 figures
arxiv created 2009/05/28 · openalex publication_date 2009/05/28 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The miscibility in several polymer blend mixtures (polymethylmethacrylate/polystyrene, (1,4-cis) polyisoprene/polystyrene, and polymethylmethacrylate/polyoxyethylene) has been investigated using Molecular Dynamics simulations for atomistic representations of the polymer chains. The trajectories obtained from simulation boxes representing the mixtures have been analyzed in terms of the collective scattering structure function. The Flory-Huggins parameter is determined from fits of the simulation results for this function to the random phase approximation expression. The numerical values of this parameter and its variation with temperature obtained with this procedure show a general qualitative and quantitative agreement with existing experimental data for the different systems. These results together with those previously obtained for the polyvylmethylether/polystyrene blends with the same method are compared with data yielded by other computational simpler approaches.