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

被引：10

作者：

Gonzalez, Alfredo de Jesus ^{[1
]}

Vazquez, Norma Aurea Rangel ^{[1
]}

机构：

[1] TecNM Inst Tecnol Aguascalientes, Ave Adolfopez Mateos 1801 Ote, Aguascalientes 20256, Mexico

来源：

COLLOID AND INTERFACE SCIENCE COMMUNICATIONS | 2023年 / 53卷

关键词：

SWCNT; Pesticides; Adsorption; PM3 semi-empirical method; Monte Carlo simulation; DENSITY-FUNCTIONAL THEORY; CARBON NANOTUBES; DIPOLE-MOMENT; GLYPHOSATE; TEMPERATURE; DEPENDENCE; ATRAZINE; RAMAN; FTIR;

D O I：

10.1016/j.colcom.2023.100699

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption processes of glyphosate, diuron and atrazine on SWCNT were carried out using the PM3 semiempirical 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.

引用

页数：7

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