Computer Aided Modeling of Polymer Reaction Engineering—The Status of Predici, I‐Simulation

Abstract

Over the last decade, the simulation package Predici has evolved from a solver for population balances describing molecular weight distributions in polymer reaction kinetics to a comprehensive tool for nearly all kinds of polymer processes. The key to Predici's wide‐spread applicability might be its modular implementation reflecting the underlying mathematical concepts. Thus an overview on the current status of Predici and its applications has to start with a detailed description of the mathematical techniques and algorithms behind Predici. The second part of the article presents typical applications and modeling approaches including recent extensions of the algorithm and references to publications. A comprehensive appendix provides additional balances of the implementation.

Simulating Controlled Radical Polymerizations with mcPolymer—A Monte Carlo Approach

“…Another example for this solution is the popular commercial software PREDICI ® by CiT (Computing in Technology, GmbH). Implementing the discrete Galerkin h-p-method, calculation of the full molecular weight distribution is possible [7,8]. Each previous specified type of the controlled radical polymerization (RAFT [9,10], ATRP [11], NMP [12]) has been simulated with PREDICI up to complex models of copolymerization [13].…”

Population balance modeling of full two-dimensional molecular weight and branching distributions for ldPE with topological scission in continuous stirred tank reactor

“…The 1D Galerkin-FEM has been presented by Wulkow (2008), and has been employed to model molecular weight distribution (MWD) of CSTR and tubular reactor by Iedema (2014a,2014b). In this paper the original 1D method has been extended to cover the second dimension and to solve the full 2D population balance equations of ldPE free radical polymerization.…”

Population balance modelling of homogeneous and heterogeneous cellulose hydrolysis

“…An efficient solution algorithm for such a problem is the Galerkin h-p finite element method which is realised in the software PREDICI (CIT Wulkow, Rastede, Germany). This tool has been successfully applied to polymer syntheses reactions [4]. Cellulose chain shortening for chains C of length s occurs statistically for both chemical and endoglucanase (EG) hydrolysis, releasing cellulose chains C r and C s-r .…”