I want to study the effect of the n-hexane solvent in the Ziegler-Natta polymerization reaction. Since the reaction is performed in the slurry phase, I guess there is no need to use the COSMO model (implicit solvent model). Is it okay to use an explicit solvent model (use one solvent molecule explicitly) without using the COSMO to study the effect of n-hexane in the reaction?
Dear Vipin Raj K, pleinty of data on this specific system are available. The following document discuss models relative to reactor design and kinetics. My Regards
https://doi.org/10.1016/0009-2509(96)00024-3
Attached an interesting document on NMPC model for slurry reactor. My Regards
A hierarchical and computationally efficient mathematical model was developed to explain the polymerization of high-density polyethylene (HDPE) in an isothermal, industrial, continuous stirred tank slurry reactor (CSTR). A modified polymeric multi-grain model (PMGM) was used. Steady-state macroscopic mass balance equations were derived for all species (namely, monomer, solvent, catalyst and polymer) to obtain the final particle size and the required monomer and solvent input rates for a given catalyst input and the reactor residence time. The interphase mass transfer coefficients were calculated for the industrial CSTR using the operating data on the reactor. The present model was tuned with some data on an isothermal industrial reactor and the simulation results were compared with data on another set of industrial reactor. The comparison revealed that the present tuned model is capable of predicting the productivity and the polymer yield at various catalyst feed rates and the mean residence times. The effects of variation of two operating variables (catalyst feed rate and mean residence time) on the productivity, the polymer yield, the polydispersity index (PDI) and the operational safety were analyzed. The present study indicated that an optimal value of the reactor residence time (for maximum productivity per catalyst particle) exists at any catalyst feed rate.
Thank you very much for the answers, Abdelkader BOUAZIZ and D. S. Bhagat
I am interested in the DFT studies of the same system using the Turbomole software. Any other suggestions?
Dear all, this RG thread may be helpfull. My Regards
https://www.researchgate.net/publication/247928208_A_DFT_study_on_the_effect_of_hydrogen_in_ethylene_and_propylene_polymerization_using_a_Ti-based_heterogeneous_Ziegler-Natta_catalyst
Kindly check https://www.researchgate.net/publication/342327886_Modeling_and_simulation_of_an_industrial_slurry_phase_ethylene_polymerization_reactor_effect_of_reactor_operating_variables
Also check https://onlinelibrary.wiley.com/doi/abs/10.1002/mren.201700058
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