Molecular dynamics, grand canonical Monte Carlo and expert simulations and modeling of water–acetic acid pervaporation using polyvinyl alcohol/tetraethyl orthosilicates membrane

Abstract In this study, molecular dynamics (MD) and Monte Carlo (MC) simulations techniques were employed as well as artificial intelligence knowledge of ANFIS and GP to investigate water–acetic acid pervaporation (PV) separation through poly vinylalcohol (PVA)‑silicone based membranes under a wide range of experimental conditions. For the first time, three new optimization algorithms, namely ant colony optimization for continuous domains (ACOR), differential evolution (DE) and genetic algorithm (GA) were employed for improving ANFIS modeling. The GP creates a mathematical function or model for the estimation of pervaporation separation index (PSI) as a function of the input variables. ACOR-ANFIS and GA-ANFIS and GP had high accuracy (R2 = 0.9831, 0.9792 and 0.9722, respectively) but DE-ANFIS had a lower accuracy (R2 = 0.9610) as compared to other models. On the other hand, molecular simulation methods were used and the results of all simulation models were compared fairly to each other and to the experimental results of the literature. Also, some characterizations were taking place to investigate the characteristics of the simulated membranes with MS such as WAXD, and FFV and glass transition temperature was used to estimate the thermal properties of the simulated membranes.

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