Quantification of Optimal Reaction Parameters for the Synthesis of a Polysaccharide‐Based Graft Copolymers Using Combined Shannon's Entropy and Data Envelopment Analysis

Abstract

The traditional process of synthesis of desired materials involves a trial and error approach, which consumes considerable time and resources. Therefore, it is necessary to implement computer-aided optimizing techniques for the precise synthesis of desired material. This paper presents a novel modeling approach for precise synthesis of graft copolymers of poly(acrylic acid) and Tamarind seed polysaccharide (xyloglucan). Different sets of variables generated through experimental study have been analyzed for the quantification of optimal reaction variables and parameters using combined Shannon's entropy and data envelopment analysis (DEA). Experimental data from the grafting reaction such as concentration of acrylic acid, temperature, and time are used to validate the model and a good agreement between model predictions and experimental data is observed. The proposed innovative green approach for designing the precise synthesis of xyloglucan based graft copolymers may help in identifying the optimal conditions for polymerization reaction to reach targeted materials more efficiently.

Data Envelopment Analysis and Decision Maker Models: An Innovative Approach for Optimization of Reaction Variables of Graft Copolymerization of Poly(butyl acrylate) to Tamarind Seed Xyloglucan

“…[ 1–4 ] Several computational approaches for designing and development of desired polymers have been reported for metathesis polymerization of cyclic olefins, styrene/divinylbenzene copolymerization, ATRP, linear segmented polyurethanes, co‐polyimide films, and microgels synthesis. [ 5–11 ] Use of artificial neural network (ANN) model for optimization of production process; [ 12,13 ] dissipative particle dynamics for micellar and interfacial polymerization; [ 14,15 ] Monte Carlo simulations of free‐radical polymerization; [ 16 ] response surface methodology for a wide range of chemical processes; [ 17–20 ] and data envelopment analysis (DEA) model with combined Shannon's entropy for graft copolymerization [ 21 ] have been reported.…”

“…DOI: 10.1002/mats.202000051 particle dynamics for micellar and interfacial polymerization; [14,15] Monte Carlo simulations of free-radical polymerization; [16] response surface methodology for a wide range of chemical processes; [17][18][19][20] and data envelopment analysis (DEA) model with combined Shannon's entropy for graft copolymerization [21] have been reported.…”

“…The classical DEA is a very effective model for identifying the frontier amongst a number of decision making units (DMUs) having a number of outputs and inputs more than one but with a shortcoming of discrimination capability, that is, detailed ranking of DMUs. This shortcoming might be overcome by various theoretical extensions to classical DEA such as Shannon's entropy, [21] SBM-DEA model with weighting preference, [22] and slacked-based DEA model. [23,24] In this paper, we are reporting a newer computational approach for optimization of reaction parameters of graft copolymerization of butyl acrylate (BA) onto xyloglucan (Xg).…”

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particle dynamics for micellar and interfacial polymerization; [14,15] Monte Carlo simulations of free-radical polymerization; [16] response surface methodology for a wide range of chemical processes; [17][18][19][20] and data envelopment analysis (DEA) model with combined Shannon's entropy for graft copolymerization [21] have been reported.The classical DEA is a very effective model for identifying the frontier amongst a number of decision making units (DMUs) having a number of outputs and inputs more than one but with a shortcoming of discrimination capability, that is, detailed ranking of DMUs. This shortcoming might be overcome by various theoretical extensions to classical DEA such as Shannon's entropy, [21] SBM-DEA model with weighting preference, [22] and slacked-based DEA model. [23,24] In this paper, we are reporting a newer computational approach for optimization of reaction parameters of graft copolymerization of butyl acrylate (BA) onto xyloglucan (Xg).

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