PM3半经验方法及蒙特卡罗模拟在swcnts上农药吸附中的应用

IF 4.7 3区材料科学 Q2 CHEMISTRY, PHYSICAL

Colloid and Interface Science Communications Pub Date : 2023-03-01 DOI:10.1016/j.colcom.2023.100699

Alfredo de Jesús González, Norma Aurea Rangel Vázquez

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引用次数: 2

摘要

采用PM3半经验法研究了草甘膦、敌草隆和阿特拉津在SWCNT上的吸附过程。使用303.15、313.15和323.15K温度的蒙特卡罗（MC）模拟被应用于SWCNT上单个吸附的分析，其中吉布斯自由能的轻微损失和正的形成热被认为是由于分子的非平面几何形状以及sp.和sp2杂交。另一方面，由于温度对电子密度和电荷分布的影响，偶极矩减小。活性位点的形成允许表面积和体积的增加。FTIR光谱显示，农药/SWCNT交联振动发生了变化，这归因于随着温度的升高电子的激发。

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PM3 semi-empirical method and Monte Carlo simulation application on pesticides adsorption on SWCNT

The adsorption processes of glyphosate, diuron and atrazine on SWCNT were carried out using the PM3 semi-empirical method. Monte Carlo (MC) simulation using temperatures of 303.15, 313.15 and 323.15 K was applied to the analysis of the individual adsorption on the SWCNT, where a slight loss of Gibbs free energy and a positive heat of formation were appreciated, which were attributed to the non-planar geometry of the molecules and the sp. and sp2 hybridizations. On the other hand, the dipole moments decreased due to the influence of temperature on the electronic density and the distribution of charges. The formation of active sites allowed the increase of the surface area and volume. FTIR spectroscopy showed shifts in the pesticide/SWCNT crosslinking vibrations, attributed to the excitation of the electrons with increasing temperature.

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来源期刊

Colloid and Interface Science Communications Materials Science-Materials Chemistry

CiteScore

9.40

自引率

6.70%

发文量

125

审稿时长

43 days

期刊介绍： Colloid and Interface Science Communications provides a forum for the highest visibility and rapid publication of short initial reports on new fundamental concepts, research findings, and topical applications at the forefront of the increasingly interdisciplinary area of colloid and interface science.