TY - JOUR

T1 - Numerical solution of mixed continuous-discrete population balance models for depolymerization of branched polymers

AU - Kirse, Christoph

AU - Briesen, Heiko

N1 - Publisher Copyright:
© 2014 Elsevier Ltd.

PY - 2015/2/2

Y1 - 2015/2/2

N2 - A simulation technique to describe the depolymerization of branched polymers via bivariate population balance modeling was developed. The polymers were characterized by two internal coordinates: the number of monomer units and branching bonds. Three commonly used mechanisms for depolymerization (random chain, end chain, and random debranching scission) were applied and formulated such that only physically possible polymers were created. The mechanisms and the population balance equation were formulated in a mixed continuous-discrete manner. The population balance equation was solved using the Direct Quadrature Method of Moments (DQMOM). With this algorithm, the time evolution of the distribution with respect to the internal coordinate was computed. In addition, the algorithm was validated through comparison with Monte Carlo simulations. Notably, the accuracy of the mixed continuous-discrete formulation was significantly higher that of the continuous formulation. However, DQMOM was found to be unsuitable for describing the temporal evolution of the distribution for random scission.

AB - A simulation technique to describe the depolymerization of branched polymers via bivariate population balance modeling was developed. The polymers were characterized by two internal coordinates: the number of monomer units and branching bonds. Three commonly used mechanisms for depolymerization (random chain, end chain, and random debranching scission) were applied and formulated such that only physically possible polymers were created. The mechanisms and the population balance equation were formulated in a mixed continuous-discrete manner. The population balance equation was solved using the Direct Quadrature Method of Moments (DQMOM). With this algorithm, the time evolution of the distribution with respect to the internal coordinate was computed. In addition, the algorithm was validated through comparison with Monte Carlo simulations. Notably, the accuracy of the mixed continuous-discrete formulation was significantly higher that of the continuous formulation. However, DQMOM was found to be unsuitable for describing the temporal evolution of the distribution for random scission.

KW - Bivariate population balance

KW - Breakage

KW - Direct quadrature method of moments (DQMOM)

KW - Polymer

UR - http://www.scopus.com/inward/record.url?scp=84921405636&partnerID=8YFLogxK

U2 - 10.1016/j.compchemeng.2014.11.008

DO - 10.1016/j.compchemeng.2014.11.008

M3 - Article

AN - SCOPUS:84921405636

SN - 0098-1354

VL - 73

SP - 154

EP - 171

JO - Computers and Chemical Engineering

JF - Computers and Chemical Engineering

ER -