Open AccessOptimization and Computational Approach to Understand the Adsorption Behavior of Alizarine Red S on the Surface of Fish Scales
Author(s) -
Abdelmajid Regti,
Zouhair Lakbaibi,
Hicham Ben Elayouchia,
Mohammadine El Haddad,
My Rachid Laamari,
A. Jaafar,
Ilham Elazhary,
Mamoune El Himri
Publication year - 2021
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac116.1491814934
Subject(s) - adsorption , factorial experiment , monte carlo method , response surface methodology , density functional theory , chemistry , fish <actinopterygii> , electrostatic interaction , materials science , chemical engineering , mathematics , computational chemistry , chromatography , statistics , chemical physics , fishery , engineering , biology
The key components of fish scales are hydroxyapatite and collagen, which form a natural composite. In this present study, fish scales were used as biosorbent to uptake Alizarine Red S dyes from the wastewaters. Here, dye concentration, adsorbent amount, pH, and temperature were optimized using complete factorial design analysis. Sixteen experiments were required, and a linear mathematical model representing the influence of the different variables and their interactions was obtained. The discussion covered analysis of variance (ANOVA), normal probability plots of residuals, and surface plots. Theoretical calculations by Metropolis Monte Carlo (MC) methods, the density functional theory (DFT), and the electrostatic potential surface (ESP) analysis were achieved to obtain a more understanding of the dyes adsorption mechanism on both collagen and hydroxyapatite (HDA) surfaces. The findings results exhibited that the ARS dye presents more tendency of adsorption on the collagen than on the HDA surface.