A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and
Sajad Rasouli1, Mohammad Reza Moghbeli2, Sousa Javan Nikkhah1
1Smart Polymers and Nanocomposites Research Group, School of Chemical Engineering, Iran University of Science and Technology, Tehran, 16846-13114, Iran.
Abstract:
Molecular characteristics of an atactic polystyrene (aPS) chain with different lengths in a theta solvent, cyclohexane at 307.65 K, were studied via molecular dynamics (MD) simulation. The interaction energy of the aPS dilute solution models and Flory-Huggins (FH) interaction parameter were calculated to investigate the effect of the chain molecular weight on its compatibility with the solvent molecules. The simulation results illustrated that increasing the chain length increased the interactions between the chain and the solvent molecules. The chain dimensions via calculating the radius of gyration (Rg) and end-to-end distance,
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