Sifuna Douglas, Omwoma Solomon, Lagat Silas, Okello Felix, Nelson Favour A, Pembere Anthony
Department of Physical Sciences, Jaramogi Oginga Odinga University of Science and Technology, Bondo (Main) Campus, P.O. Box 210-40601, Bondo, Kenya.
Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria.
J Mol Model. 2024 Jun 14;30(7):208. doi: 10.1007/s00894-024-06004-0.
Zeolites have attracted attention for their potential in adsorbing environmental contaminants. However, contaminants, such as acaricides used extensively in livestock production to control ticks and mites, have received limited exploration regarding their adsorption onto zeolite surfaces. This study aimed to identify the most appropriate zeolite frameworks for the adsorption of acaricide residues, deduce the mechanism underlying the adsorption process, and evaluate the impact of surface modification on the adsorption capabilities of zeolites.
Grand Canonical Monte Carlo (GCMC) was used to screen the entire zeolite database to analyze their adsorption properties, where the cloverite zeolite framework (CLO) exhibits the highest adsorption capacity (percentage weight, 54%). Machine learning was employed to rank structural feature importance on adsorption. Density and helium void fraction appeared to be the most important structural features. Thus, engineering these features is of utmost significance in harvesting the desired acaricides. The second step involved engineering the structural and electronic properties of the shortlisted zeolite frameworks via cation substitution with suitable atoms. DFT calculations involving natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) have been done to understand the influence of cation substitution on the electronic structure.
沸石因其吸附环境污染物的潜力而备受关注。然而，在牲畜生产中广泛用于控制蜱虫和螨虫的杀螨剂等污染物，在其在沸石表面的吸附方面研究有限。本研究旨在确定最适合吸附杀螨剂残留的沸石骨架，推导吸附过程的潜在机制，并评估表面改性对沸石吸附能力的影响。
使用巨正则蒙特卡罗（GCMC）方法筛选整个沸石数据库以分析其吸附特性，其中斜发沸石骨架（CLO）表现出最高的吸附容量（重量百分比，54%）。采用机器学习对吸附过程中的结构特征重要性进行排序。密度和氦孔隙率似乎是最重要的结构特征。因此，对这些特征进行工程设计对于获取所需的杀螨剂至关重要。第二步是通过用合适的原子进行阳离子取代来设计入围沸石骨架的结构和电子性质。已进行涉及自然键轨道（NBO）分析和分子中原子量子理论（QTAIM）的密度泛函理论（DFT）计算，以了解阳离子取代对电子结构的影响。
