The present study evaluates the selective and competitive adsorption of three basic dyes, namely, Basic blue 9 (BB9), Basic blue 41 (BB41) and Basic yellow 28 (BY28) from single, binary and ternary solutions onto natural safiot clay (NSC). For this, the effect of various parameters such as initial pH, initial dye concentration, adsorbent dose and temperature of the solution was studied and examined in a batch mode. The tested adsorbent was characterized by X-ray fluorescence (XRF), Scanning Electron Microscopy (SEM), Dispersive X-ray spectroscopy (EDX), Fourier Transform Infrared (FT-IR) and X-Ray Diffraction (XRD). XRF results indicate high percentages of SiO₂ (47.44%) and Al₂O₃ (31.24%). X-ray diffraction diffractogram identified kaolinite as the main mineral phase in the presence of quartz, illite, calcite, and dolomite. The adsorption data were examined by Langmuir, Freundlich and Dubinin-Radushkevich isotherms. It was found that for single, binary and ternary systems the results indicated that Langmuir model provided the better correlation of experimental data. The experimental results obtained demonstrate high adsorption efficiency of dyes in the mono and multi systems by NSC. DFT calculations show that BB9 (ω = 6.18) is more electrophilic than BB41 (ω = 4.10) and BY28 (ω = 2.60) which indicates that BB9 is adsorbed first and favored compared to BB41 and BY28. Moreover, Molecular dynamics (MD) and Monte Carlo (MC) simulations are used as a powerful tool to provide a better theoretical scenario for understanding the mode of adsorption on the natural safiot clay (NSC).

本研究评估了三种碱性染料从单一溶液，二元溶液和三元溶液到天然棕泥粘土（NSC）的选择性吸附和竞争性吸附，即碱性蓝9（BB9），碱性蓝41（BB41）和碱性黄28（BY28）。 。为此，以分批方式研究并检查了各种参数的影响，例如初始pH，初始染料浓度，吸附剂剂量和溶液温度。通过X射线荧光（XRF），扫描电子显微镜（SEM），色散X射线光谱（EDX），傅立叶变换红外（FT-IR）和X射线衍射（XRD）对被测试的吸附剂进行表征。XRF结果表明高百分比的SiO ₂（47.44％）和Al ₂ O ₃（31.24％）。X射线衍射衍射图确定了在石英，伊利石，方解石和白云石存在下高岭石为主要矿物相。用Langmuir，Freundlich和Dubinin-Radushkevich等温线检查吸附数据。发现对于单，二元和三元系统，结果表明Langmuir模型提供了更好的实验数据相关性。获得的实验结果证明了NSC在单系统和多系统中染料的高吸附效率。DFT计算表明，BB9（ω= 6.18）比BB41（ω= 4.10）和BY28（ω= 2.60）更具亲电性，这表明与BB41和BY28相比，BB9首先被吸附并受到青睐。此外，