Simulation of styrene polymerization reactors: kinetic and thermodynamic modeling

Simulation of Styrene Polymerization Reactors: Kinetic and Thermodynamic Modeling

A mathematical model for the free radical polymerization of styrene is developed to predict the steady-state and dynamic behavior of a continuous process. Special emphasis is given for the kinetic and thermodynamic models, where the most sensitive parameters were estimated using data from an industrial plant. The thermodynamic model is based on a cubic equation of state and a mixing rule applie...

Simulation of Styrene Polymerization in Arbitrary Cross-Sectional Duct Reactors by Boundary-Fitted Coordinate Transformation Method

The non-orthogonal boundary-fitted coordinate transformation method is applied to the solution of steady three-dimensional conservation equations of mass, momentum, energy and speciescontinuity to obtain the laminar velocity, temperature and concentration fields for simulation of polymerization of styrene in arbitrary cross-sectional duct reactors. Variable physical properties (except for speci...

Modeling and optimization of tubular polymerization reactors

Modeling and Simulation of Olefin Polymerization at Microstructure Level

A new model based on a combination of the polymeric multigrain and multilayer models has been developed to predict the polymerization rate, particle growth, morphology, effective parameters on broadening of the molecular weight distribution, number and weight average of the molecular weight, isotacticity index and bulk density of polymer. Mathematical correlations and the kinetics used in t...

Thermodynamic and kinetic modeling of transcriptional pausing.

We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC). Our algorithm is based on the thermodynamic stability of the EC along the DNA template calculated from the sequence-dependent free energy of DNA-DNA, DNA-RNA, and RNA-RNA base pairing associated wi...