Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

Abstract

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.

State-of-the-art predictive modeling of heavy metal ions removal from the water environment using nanotubes

“…Functionalized BNNT, similar to functionalized CNT, has a higher adsorption capacity than its pristine type 23 . Azamat et al 24 investigated the ability of CNT and BNNT as membranes to remove Pb ions, Cu, and Hg ions in the presence of an electric field and found that BNNT had a higher adsorption capacity than CNT due to hydrogen bonding with water molecules.…”

“…Azamat et al 24 investigated the ability of CNT and BNNT as membranes to remove Pb ions, Cu, and Hg ions in the presence of an electric field and found that BNNT had a higher adsorption capacity than CNT due to hydrogen bonding with water molecules. Aroche et al 23 showed that the external electric field affects the performance of CNT and BNNT in the removal of Zn, Cd, Hg, Pb, and Fe ions.…”

The performance of a C2N membrane for heavy metal ions removal from water under external electric field

“…In some situations, it leads to toxic effects such as liver damage and gastrointestinal disturbances. Industrial waste water is the main source of this matter which cause the pollution of rivers and water sources [4]. Several techniques have been employed for removal of heavy metals from aqueous solution including ion exchange [5], ion adsorption on modified natural materials [6], electrodialysis [7,8], chemical precipitation [9], photocatalysis [10], and flocculation processes [3].…”

Efficient Removal of Heavy Metals from Aqueous Solutions through Functionalized γ-Graphyne-1 Membranes under External Uniform Electric Fields: Insights from Molecular Dynamics Simulations

“…Heavy metals are reactive atoms that are toxic to the human body and environment . Copper, mercury, chromium, lead, cadmium, and nickel are the most harmful and are frequently found in higher than the permitted limit in the environment. , Pollution with heavy metals is a problem of great concern due to their non-biodegradability, toxicity, and tendency to be accumulated in living organisms, accompanied by the high volumes of industrial production of wastewaters including heavy metals. , Although heavy metals are naturally present along with other elements in nature, human activities such as industrial production and wastewater have increased the levels of these elements as the pollutants in the water, soil, and atmosphere. Up to now, a number of effective procedures have been prepared for the elimination of heavy metals, such as reverse osmosis, ion exchange, chemical precipitation, electrodialysis, nanofiltration (NF), ultrafiltration, flocculation, coagulation, and floatation. − …”

“…1 Copper, mercury, chromium, lead, cadmium, and nickel are the most harmful and are frequently found in higher than the permitted limit in the environment. 2,3 Pollution with heavy metals is a problem of great concern due to their non-biodegradability, toxicity, and tendency to be accumulated in living organisms, accompanied by the high volumes of industrial production of wastewaters including heavy metals. 4,5 Although heavy metals are naturally present along with other elements in nature, human activities such as industrial production and wastewater have increased the levels of these elements as the pollutants in the water, soil, and atmosphere.…”