Trapping of toxic heavy metals from water by GN–nanocage: Application of nanomaterials for contaminant removal technique

Mollaamin, Fatemeh; Monajjemi, Majid

doi:10.1016/j.molstruc.2023.137214

Cited by 13 publications

(4 citation statements)

References 63 publications

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“…This research has employed the penetration of the hybrid functional of three-parameter basis set of B3LYP (Becke, Lee, Yang, Parr)” within the conception of DFT upon theoretical computations (Becke, 1993; Lee et al , 1988; Kim and Jordan, 1994; Stephens et al , 1994; Cramer, 2004; Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f; Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f; Vosko et al , 1980). In our previous works, it has been accomplished application of DFT calculations through materials modelling (Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f; Mollaamin, 2014; Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f; Mollaamin and Monajjemi, 2024a, 2024b, 2024c; Mollaamin et al , 2023; Shahriari et al , 2023; Monajjemi et al , 2010b).…”

Section: Material Methods and Conditionsmentioning

confidence: 99%

“…The first three modes are intimately with adsorption and the double layer involves interaction of the adsorbates and the intermediate products. These compounds have been formed during the partial electrochemical reactions and interaction of the adsorbed intermediates with organic molecules which can either inhibit or enhance electrode reaction rate (Mollaamin and Monajjemi, 2024a, 2024b, 2024c; Bakhshi et al , 2011; Mollaamin and Monajjemi, 2024a, 2024b, 2024c; Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f).…”

Section: Introductionmentioning

confidence: 99%

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Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Mollaamin,

Monajjemi

2024

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Purpose This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air. Design/methodology/approach BNNc was modeled in the presence of doping atoms of titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase the gas sensing ability of BNNc. In this research, the calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level of theory. The trapping of CO molecules by (Ti, V, Cr, Co, Cu, Zn)–BNNc has been successfully incorporated because of binding formation consisting of C → Ti, C → V, C → Cr, C → Co, C → Cu, C → Zn. Findings Nuclear quadrupole resonance data has indicated that Cu-doped or Co-doped on pristine BNNc has high fluctuations between Bader charge versus electric potential, which can be appropriate options with the highest tendency for electron accepting in the gas adsorption process. Furthermore, nuclear magnetic resonance spectroscopy has explored that the yield of electron accepting for doping atoms on the (Ti, V, Cr, Co, Cu, Zn)–BNNc in CO molecules adsorption can be ordered as follows: Cu > Co >> Cr > Zn ˜ V> Ti that exhibits the strength of the covalent bond between Ti, V, Cr, Co, Cu, Zn and CO. In fact, the adsorption of CO gas molecules can introduce spin polarization on the (Ti, V, Cr, Co, Cu, Zn)–BNNc which specifies that these surfaces may be used as magnetic-scavenging surface as a gas detector. Gibbs free energy based on IR spectroscopy for adsorption of CO molecules adsorption on the (Ti, V, Cr, Co, Cu, Zn)–BNNc have exhibited that for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be considered as: CO →Cu–BNNc >> CO → Co–BNNc > CO → Cr–BNNc > CO → V–BNNc > CO → Zn–BNNc > CO → Ti–BNNc. Originality/value This study by using materials modeling approaches and decorating of nanomaterials with transition metals is supposed to introduce new efficient nanosensors in applications for selective sensing of carbon monoxide.

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Section: Material Methods and Conditionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Mollaamin,

Monajjemi

2024

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“…The different approaches in modeling and simulation exhibit the path that can generate a usual model at a particular temperature by evaluating all physical and chemical attributes based on the partition function amounts [ 63 , 64 , 65 , 66 , 67 , 68 , 69 , 70 , 71 ].…”

Section: Methodsmentioning

confidence: 99%

Structural and Functional Characterization of Medicinal Plants as Selective Antibodies towards Therapy of COVID-19 Symptoms

Mollaamin

2024

Antibodies

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Considering the COVID-19 pandemic, this research aims to investigate some herbs as probable therapies for this disease. Achillea millefolium (Yarrow), Alkanet, Rumex patientia (Patience dock), Dill, Tarragon, and sweet fennel, including some principal chemical compounds of achillin, alkannin, cuminaldehyde, dillapiole, estragole, and fenchone have been selected. The possible roles of these medicinal plants in COVID-19 treatment have been investigated through quantum sensing methods. The formation of hydrogen bonding between the principal substances selected in anti-COVID natural drugs and Tyr-Met-His (the database amino acids fragment), as the active area of the COVID protein, has been evaluated. The physical and chemical attributes of nuclear magnetic resonance, vibrational frequency, the highest occupied molecular orbital energy and the lowest unoccupied molecular orbital energy, partial charges, and spin density have been investigated using the DFT/TD-DFT method and 6-311+G (2d,p) basis set by the Gaussian 16 revision C.01 program toward the industry of drug design. This research has exhibited that there is relative agreement among the results that these medicinal plants could be efficient against COVID-19 symptoms.

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“…Los nanotubos de carbono (CNT) pueden penetrar fácilmente en las células y liberar medicamentos directamente al citoplasma o al núcleo. Los nanotubos se ajustan a una posición perpendicular a la membrana celular durante la absorción, perforando y difundiendo a través de la bicapa lipídica para ingresar al citoplasma [55][56][57][58][59][60][61][62][63]. En esta investigación nos hemos centrado en el fármaco Nirmatrelvir adsorbido en la superficie de un (5,5) nanotubo de carbono de pared simple (SWCNT) tipo sillón, en medio acuoso, para prevenir la actividad de COVID-19 (figura 1).…”

Section: Introductionunclassified

Conocimiento de enfermedades virales terapéuticas: aplicación de SWCNT en la administración de fármacos

Mollaamin

2024

Rev. Colomb. Quim.

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En este trabajo se ha evaluado el fármaco Nirmatrelvir para tratar el coronavirus utilizando como método de administración de fármacos la adsorción en la superficie de nanotubos de carbono de pared simple (SWCNT), debido al principio de transferencia directa de electrones, la cual ha sido estudiada mediante el método de la teoría funcional de la densidad (DFT). Por lo tanto, se ha implementado el método CAM–B3LYP/6–311+G (d,p) para estimar la susceptibilidad de los SWCNT para adsorber Nirmatrelvir mediante resonancia magnética nuclear y parámetros termodinámicos. Además, el modelo de Onsager ha influido en los datos de resonancia magnética nuclear y en el blindaje químico de los átomos de carbono (C), nitrógeno (N), oxígeno (O) y flúor (F) en el complejo Nirmatrelvir–(5,5) sillón SWCNT. También se ha delineado el potencial eléctrico de resonancia cuadripolar nuclear para algunos átomos de C, N, O y F en el proceso de adsorción de Nirmatrelvir en el (5,5) sillón SWCNT que ha sido calculado por CAM–B3LYP/EPR–III, 6–311+G (d,p). Este estudio sugiere que la combinación de nanotubos de carbono (CNT) y Nirmatrelvir puede ofrecer una fórmula viable para la administración de fármacos, respaldada por cálculos de mecánica cuántica y propiedades fisicoquímicas de la resonancia cuadrupolar nuclear (RCN), la resonancia magnética nuclear (RMN), el infrarrojo (IR) y enfoques ultravioleta/visibles (UV–VIS). En este trabajo, se emplearon farmacología en red, análisis de metabolitos y simulación molecular para dilucidar la base bioquímica de los efectos promotores de la salud del Nirmatrelvir en la administración de fármacos con CNT. Los datos explican que la viabilidad de utilizar SWCNT y Nirmatrelvir se convierte en la norma en el sistema de administración de fármacos, lo que se ha logrado mediante cálculos cuánticos debido a las propiedades fisicoquímicas.

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Trapping of toxic heavy metals from water by GN–nanocage: Application of nanomaterials for contaminant removal technique

Cited by 13 publications

References 63 publications

Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Structural and Functional Characterization of Medicinal Plants as Selective Antibodies towards Therapy of COVID-19 Symptoms

Conocimiento de enfermedades virales terapéuticas: aplicación de SWCNT en la administración de fármacos

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