Alfredo de Jesús González, Norma Aurea Rangel Vázquez
{"title":"PM3半经验方法及蒙特卡罗模拟在swcnts上农药吸附中的应用","authors":"Alfredo de Jesús González, Norma Aurea Rangel Vázquez","doi":"10.1016/j.colcom.2023.100699","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":null,"pages":null},"PeriodicalIF":4.7000,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"PM3 semi-empirical method and Monte Carlo simulation application on pesticides adsorption on SWCNT\",\"authors\":\"Alfredo de Jesús González, Norma Aurea Rangel Vázquez\",\"doi\":\"10.1016/j.colcom.2023.100699\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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.</p></div>\",\"PeriodicalId\":10483,\"journal\":{\"name\":\"Colloid and Interface Science Communications\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.7000,\"publicationDate\":\"2023-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Colloid and Interface Science Communications\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2215038223000067\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Colloid and Interface Science Communications","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2215038223000067","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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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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.
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