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Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics
Journal of Nanomaterials ( IF 3.791 ) Pub Date : 2020-05-11 , DOI: 10.1155/2020/4063201
Tiago da Silva Arouche 1 , Rosely Maria dos Santos Cavaleiro 1, 2 , Phelipe Seiichi Martins Tanoue 1 , Tais Sousa de Sa Pereira 1 , Tarciso Andrade Filho 3 , Antonio Maia de Jesus Chaves Neto 1, 4, 5
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Heavy metal contamination in the world is increasing the impact on the environment and human life. Currently, carbon nanotubes and boron are some possible ideals for the nanofiltration of heavy metals due to the property of ion selectivity, optimized by the applications of the surface and the application of an external electric field. In this work, molecular dynamic was used to transport water with heavy metals under the force exerted by the electric field action inside nanotubes. This external electric field generates a propelling electrical force to expel only water molecules and retain ions. These metal ions were retained to pass through only water molecules, under constant temperature and pressure, for a time of 100 ps under the action of electric fields with values from 10-8 to 10-1 au. Each of the metallic contaminants evaluated (Pb2+, Cd2+, Fe2+, Zn2+, Hg2+) was subjected to molecular test simulations in the water. It was found that the measurement of the intensity of the electric field increased or the percentage of filtered water reduced (in both nanotubes), in which the intramolecular and intermolecular forces intensified by the action of the electric field contribute to retain the heavy metal ions due to the evanescent effect. The best results for nanofiltration in carbon and boron nanotubes occur under the field 10-8 au. Since the filtration in the boron nitride nanotubes, a small difference in the percentage of filtered water for the boron nitride nanotube was the most effective (90 to 98%) in relation to the carbon nanotube (80 to 90%). The greater hydrophobicity and thermal stability of boron nanotubes are some of the factors that contributed to this result.

中文翻译:

利用纳米管和电场通过分子动力学对重金属进行纳滤

世界上的重金属污染正在加剧对环境和人类生活的影响。当前,由于离子选择性的特性,碳纳米管和硼是重金属纳米过滤的一些可能的理想选择,通过表面的施加和外部电场的施加使离子的选择性最佳化。在这项工作中,分子动力学被用来在纳米管内部的电场作用力的作用下与重金属一起输送水。该外部电场产生推动力,仅排出水分子并保留离子。这些金属离子在恒定的温度和压力下被保留,仅在10 -8至10 -1的电场作用下,仅在水分子中通过水分子100 ps的时间。 au。在水中对每种被评估的金属污染物(Pb 2 +,Cd 2 +,Fe 2 +,Zn 2 +,Hg 2+)进行分子测试模拟。发现电场强度的测量增加或过滤水的百分比降低(在两个纳米管中),其中通过电场作用而增强的分子内和分子间力有助于保留重金属离子。消逝的效果。在碳纳米管和硼纳米管中进行纳滤的最佳结果出现在场10 -8下 au。由于在氮化硼纳米管中进行过滤,因此相对于碳纳米管(80至90%),用于氮化硼纳米管的过滤水百分比的小差异是最有效的(90至98%)。硼纳米管的更大的疏水性和热稳定性是促成该结果的一些因素。
更新日期:2020-05-11
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