Prediction of the molecular and polymer solution properties of LDPE in a high-pressure tubular reactor using a novel Monte Carlo approach |
| |
Authors: | Dimitrios Meimaroglou Prokopis Pladis Apostolos Baltsas Costas Kiparissides |
| |
Affiliation: | aDepartment of Chemical Engineering, Aristotle University of Thessaloniki and Chemical Process Engineering Research Institute, CERTH, P.O. Box 472, Thessaloniki 54124, Greece;bLaboratory of Reactions and Process Engineering, CNRS-Nancy University, ENSIC-INPL, 1 rue Grandville, BP 20451, 54001 Nancy, France |
| |
Abstract: | In the present work, a novel kinetic/topology Monte Carlo algorithm is developed for the prediction of molecular, topological and solution properties of highly branched low-density polyethylene (LDPE), produced in a high-pressure multi-zonal tubular reactor. It is shown that the combined kinetic/topology MC algorithm can provide comprehensive information regarding the distributed molecular and topological properties of LDPE (i.e., molecular weight distribution, short- and long-chain branching distributions, joint molecular weight-long chain branching distribution, branching order distribution, seniority/priority distributions, etc.) The molecular/topological results obtained from the MC algorithm are then introduced into a random-walk molecular simulator to calculate the solution properties of LDPE (i.e., the mean radius of gyration, Rg, and the branching factor, g) in terms of the chain length of the branched polyethylene. The validity of the commonly applied approximation regarding the random scission of highly branched polymer chains is assessed by a direct comparison of the average molecular properties of LDPE (i.e., number and weight average molecular weights), calculated by the combined kinetic/topology MC algorithm, with the respective predictions obtained by the commonly applied method of moments (MOM). Through this comparison it is demonstrated that the ambiguous implementation of the random scission reaction in the MOM formulation can result in erroneous predictions of the weight average molecular weight and MWD of LDPE. Finally, the effects of two key process parameters, namely, the polymerization temperature profile and the solvent concentration, on the molecular, topological and polymer solution properties of LDPE produced in a multi-zonal tubular reactor are investigated. |
| |
Keywords: | Monte Carlo Low-density polyethylene Molecular properties Topological architecture Branched polymers Tubular reactors |
本文献已被 ScienceDirect 等数据库收录! |
|