Carboxymethyl cellulose (CMC) is the most versatile cellulose derivative having several industrial applications such as mineral processing, pelletization process, oil drilling, surface modifications, functionalization of materials, and other promising utilizations. However, the less interpretation of the adsorption behavior of CMC onto the functionalized polymeric surface in its aqueous medium hinders its applications. The present contribution has, therefore, been made to explore the binding aspects of CMC onto functionalized accurel (FA) derived from polypropylene-based Accurel (MP1001). The physiochemical parameters of FA such as specific surface area (S_BET) = 34.472 m²/g, pore volume (V_p) = 0.07–0.121 cm³/g, total pore volume (V_tp) = 0.115 cm³/g, mean pore diameter = 13.692 nm, and pore diameter = 39.402 nm were determined by the Brunauer–Emmett–Teller (BET) analysis. The batch shaking adsorption experiments with various parameters were conducted, and the equilibrium isotherm data were fitted with the Freundlich, Langmuir, Temkin, and Jovanovic models of adsorption and compared by determination coefficient (R²), which followed the order: Langmuir (R² = 0.9933) > Freundlich (R² = 0.9830) > Jovanovic (R² = 0.9428) > Temkin (R² = 0.8663). The infrared and X-ray photoelectron spectral changes before and after adsorption were recorded, which confirmed the hydrogen bonding between the carbonyl group of CMC and functional groups (−OH) of FA in the regions 288–280 eV and 1772–1676 cm^–1, respectively. To understand the type, nature, and strength of interaction(s) involved in the adsorbent–adsorbate complex (FA–CMC), a theoretical model is adopted in this report. With the deployment of the density functional theory (DFT) dispersion-corrected (DFT-D) and DFT approaches, geometric stability and electronic feature analyses have been performed using the optimized structure, binding/interaction energy, highest unoccupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap, natural population analyses, and Bader’s quantum theory of atoms in molecules (QTAIM)-based parameters. The reactive sites of the aforementioned species have been detected using the molecular electrostatic potential surface (MESP) map. The exhibition of different geometrical and electronic features including the binding aspects of the adsorbate CMC onto the polymeric surface of the adsorbent FA was exercised via CMC accumulation stabilized by H-bonding and other weak noncovalent interactions and since such alteration could play a noteworthy role in the fields of food, pharmaceutical, and industrial chemistry.

中文翻译：

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羧甲基纤维素在功能化的Accurel聚合物表面上的吸附行为的解释

羧甲基纤维素（CMC）是用途最广泛的纤维素衍生物，具有多种工业应用，例如矿物加工，制粒工艺，石油钻探，表面改性，材料功能化以及其他有希望的用途。但是，对CMC在其水性介质中的功能化聚合物表面上吸附行为的较少解释阻碍了其应用。因此，本研究旨在探索CMC与衍生自基于聚丙烯的Accurel（MP1001）的功能化原纤维（FA）的结合方面。FA的理化参数，例如比表面积（S _BET）= 34.472 m ² / g，孔体积（V _p）= 0.07–0.121 cm ³/ g，总孔体积（V _tp）= 0.115 cm ³ / g，平均孔径= 13.692 nm，孔径= 39.402 nm是通过Brunauer–Emmett–Teller（BET）分析确定的。进行了各种参数的间歇振荡吸附实验，并用Freundlich，Langmuir，Temkin和Jovanovic吸附模型拟合了平衡等温线数据，并通过测定系数（R ²）进行了比较，其确定顺序如下：Langmuir（R ^2） = 0.9933）> Freundlich（R ² = 0.9830）> Jovanovic（R ² = 0.9428）> Temkin（R ²= 0.8663）。记录了吸附前后的红外和X射线光电子能谱变化，证实了在288–280 eV和1772–1676 cm ^–1区域CMC的羰基与FA的官能团（-OH）之间存在氢键。， 分别。为了了解吸附剂-被吸附物复合物（FA-CMC）中涉及的相互作用的类型，性质和强度，本报告采用了一种理论模型。随着密度泛函理论（DFT）色散校正（DFT-D）和DFT方法的部署，使用了优化的结构，结合/相互作用能，最高的未占据分子轨道-最低的未占据分子，进行了几何稳定性和电子特征分析轨道间隙（HOMO–LUMO），自然种群分析以及基于分子中原子的巴德量子理论（QTAIM）。已经使用分子静电势表面（MESP）图检测了上述物质的反应位点。