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L-Lactide ring-opening polymerization: a multi-objective optimization approach through mathematical modeling

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Abstract

As industries move towards sustainable product development, biopolymers such as polylactide are gaining significant attention owing to their self-degradability and eco-friendliness. Therefore, a multi-objective optimization problem (MOOP) formulation to obtain high-performance polylactide concerning physicochemical properties is designed through mathematical modeling and solved using the Elitist Non-dominated Sorting Genetic Algorithm (NSGA II). The current work is focused on improving the polymer growth mechanisms with stannous octoate (catalyst) and 1-dodecanol (co-catalyst) by analyzing three different case studies using optimization approach. In the first study, the Pareto front for batch L-lactide ring-opening polymerization (L-ROP) with objective functions of average molecular weight, polydispersity index, and time is obtained. Further investigations on esterification, chain propagation and the ratio of monomer–catalyst and cocatalyst–catalyst is carried out. The optimized result using certain range of initial reagent concentrations is determined and one of the suitable Pareto optimal solution for case study 1 gives Mw = 610 kDa, PDI = 1.8, time = 100 s; case study 2 is Mw = 560 kDa, λ1/λ0 = 4300, λ0 = 70; case study 3 is Mw = 500 kDa, M/C = 33,800, ROH/C = 8.5. The neighboring optimal solutions in the Pareto front have been classified into 3 groups and the corresponding process parameters for the particular outcome are tabulated. Process modeling and optimization in close vicinity with appropriate experimental data are distinct aspects of this work to apply in industrial plant level.

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Abbreviations

Sn(Oct)2 :

Stannous octoate

ROH:

Alcohol

PL:

Polylactide

GA:

Genetic algorithm

MOOP:

Multi-objective optimization problem

NSGA II:

Elitist non-dominated sorted genetic algorithm

PO:

Pareto optimal

Ki:

Kinetic rate constant

Mw:

Weight average molecular weight

Mn:

Number average molecular weight

MWD:

Molecular weight distribution

PDI:

Polydispersity index

t:

Polymerization time

M/C :

Monomer/catalyst ratio

ROH/C:

Co-catalyst/catalyst ratio

λ0:

Zeroth moment equation for active chain

λ1:

First moment equation for active chain

λ2:

Second moment equation for active chain

µ0:

Zeroth moment equation for dormant chain

µ1:

First moment equation for dormant chain

µ2:

Second moment equation for dormant chain

γ0:

Zeroth moment equation for dead chain

γ1:

First moment equation for dead chain

γ2:

Second moment equation for dead chain

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Acknowledgements

Geetu P Paul acknowledges that the Ministry of Human Resource Development (MHRD)-India supports a research grant through the Prime Minister’s Research Fellows (PMRF) Scheme -December 2020 cycle.

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The authors declare that no funds, grants, or other support were received during the preparation of this manuscript.

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Authors and Affiliations

  1. Modelling and Optimization Lab, Department of Chemical Engineering, National Institute of Technology, Tiruchirappalli, Tamil Nadu, 620015, India

    Geetu P. Paul & Virivinti Nagajyothi

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  1. Geetu P. Paul
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  2. Virivinti Nagajyothi
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Contributions

Designed research, methodology, performed research, analyzed data, writing—original draft, writing—review and editing was done by gpp. Conceptualization, methodology, writing—review and editing, supervision, project administration was done by VN. All authors read and approved the final manuscript.

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Correspondence to Virivinti Nagajyothi.

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Paul, G.P., Nagajyothi, V. L-Lactide ring-opening polymerization: a multi-objective optimization approach through mathematical modeling. Iran Polym J 33, 815–826 (2024). https://doi.org/10.1007/s13726-024-01291-z

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