Exploring the mechanism of nerve agent (Tabun and Sarin) adsorption on carbon nanocones: Computational insights
Abstract Carbon NanoCones (CNCs), distinguished by their conical shape and large surface
area, are evaluated for their potential application in nerve gas [tabun (GA) and sarin (GB)] …
area, are evaluated for their potential application in nerve gas [tabun (GA) and sarin (GB)] …
Adsorptive removal of nerve agent gases by carbon nanotubes: a density functional theory study
M Mohsennia, M Rakhshi, MR Sameti - Zeitschrift für Physikalische …, 2021 - degruyter.com
Density functional theory (DFT) studies were performed to evaluate the adsorption behavior
and electronic response of (4, 4) carbon nanotubes (CNTs) to the organophosphorus nerve …
and electronic response of (4, 4) carbon nanotubes (CNTs) to the organophosphorus nerve …
Unveiling adsorption mechanisms of organic pollutants onto carbon nanomaterials by density functional theory computations and linear free energy relationship …
Predicting adsorption of organic pollutants onto carbon nanomaterials (CNMs) and
understanding the adsorption mechanisms are of great importance to assess the …
understanding the adsorption mechanisms are of great importance to assess the …
On the adsorption of volatile organic compounds on hydroxyl-functionalized carbon nanotubes in aqueous solution
B Li, C Mi - Diamond and Related Materials, 2022 - Elsevier
Volatile organic compounds (VOCs) are among the primary concerns due to their practical
threatening on living environment and human health. This work aims at examining the …
threatening on living environment and human health. This work aims at examining the …
Nerve agents interacting with single wall carbon nanotubes: Density functional calculations
First-principles calculations based on density functional theory (DFT) method are used to
investigate the adsorption properties of nerve agent DMMP on typical zigzag …
investigate the adsorption properties of nerve agent DMMP on typical zigzag …
Adsorption of alizarin red S dye by carbon nanotubes: an experimental and theoretical investigation
This study evaluated the feasibility of removing Alizarin Red S dye (ARS) from aqueous
solutions, using nanoadsorbents such as single and multiwalled carbon nanotubes (SWCNT …
solutions, using nanoadsorbents such as single and multiwalled carbon nanotubes (SWCNT …
On the chirality-dependent adsorption behavior of volatile organic compounds on carbon nanotubes
B Li, C Mi - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
The capture and removal of volatile organic compounds (VOCs) have received extensive
attention due to their toxicity and carcinogenicity. In order to extend the applications of …
attention due to their toxicity and carcinogenicity. In order to extend the applications of …
A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes
Abstract The adsorption of 1-phenyl-2-aminopropane (amphetamine) on the (4, 4),(5, 5),(6,
6), and (7, 7) single-walled carbon nanotubes (SWCNTs) has been theoretically …
6), and (7, 7) single-walled carbon nanotubes (SWCNTs) has been theoretically …
[PDF][PDF] Structural and electronic properties of folic acid adsorption on the carbon nanotubes: A density functional theory study
S Hamedani - Orient. J. Chem, 2015 - researchgate.net
In this study, we studied the adsorption behavior of folic acid on the (5, 0) zigzag and (5, 5)
armchair single-walled carbon nanotube (SWCNT) by Density Functional Theory (DFT) …
armchair single-walled carbon nanotube (SWCNT) by Density Functional Theory (DFT) …
Molecular perspective on charge-tunable adsorption of volatile organic compounds on carbon nanotubes
B Li, C Mi - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Volatile organic compounds (VOCs) have been identified as highly toxic and carcinogenic
pollutants threatening both human health and the living environment. Their recognition and …
pollutants threatening both human health and the living environment. Their recognition and …