A simulation approach to modeling to estimate the molecular weight distribution of polymers
Authors
E. N. Miftakhov
Ufa University of Science and Technology
S. I. Mustafina
Ufa University of Science and Technology
T. A. Mikhailova
Ufa University of Science and Technology
S. A. Mustafina
Ufa University of Science and Technology
Keywords:
simulation modeling, statistical approach, Monte Carlo, molecular weight distribution
Abstract
The article is devoted to the description of methods and algorithms for the analysis of complex physical and chemical processes using a simulation approach to modeling. Unlike classical methods, the use of a simulation approach allows us to consider complex molecular interactions and reaction dynamics at a level inaccessible to experiments. In order to reproduce the molecular weight distribution curve, the work presents a step-by-step algorithm, which is based on the idea of digital fractionation of the resulting data array according to molecular weight values. Computational tests carried out for the product of isoprene polymerization in the presence of a neodymium catalyst showed that the calculated molecular weight distribution curve is consistent with the results of the model construction. The calculated values of average molecular masses showed satisfactory agreement with the results of laboratory exp
