Physical properties of computationally informed phyto-engineered 2-D nanoscaled hydronium jarosite

This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a phyto-engineering approach using green nano-chemistry and agro-waste in the form of avocado seed natural extract was utilized as a green, economic, an...

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Published inScientific reports Vol. 13; no. 1; pp. 2442 - 16
Main Authors Botha, N. L., Cloete, K. J., Welegergs, G. G., Akbari, M., Morad, R., Kotsedi, L., Matinise, N., Bucher, R., Azizi, S., Maaza, M.
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 10.02.2023
Nature Publishing Group
Nature Portfolio
Subjects
639/638
639/925
Affinity
Agricultural wastes
Computer applications
Electrochemistry
Electrostatic properties
Humanities and Social Sciences
Magnetic properties
Magnetic studies
Molecular dynamics
multidisciplinary
Nanoparticles
Phenolic compounds
Phenols
Physical properties
Science
Science (multidisciplinary)
Vanillic acid
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Abstract This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a phyto-engineering approach using green nano-chemistry and agro-waste in the form of avocado seed natural extract was utilized as a green, economic, and eco-friendly approach to synthesize this unique mineral at the nanoscale via the reduction of iron (II) sulphate heptahydrate. The nanoproduct which was found to exhibit a quasi-2D structure was characterized using a multi-technique approach to describe its morphological, optical, electrochemical, and magnetic properties. Radial distribution function and electrostatic potential maps revealed that flavone, a phenolic compound within the avocado seed natural extract, has a higher affinity of interaction with the nanoparticle's surface, whilst vanillic acid has a higher wetting tendency and thus a lower affinity for interacting with the hydronium jarosite nanoparticle surface compared to other phytoactive compounds. XRD and HRTEM results indicated that the nanoscale product was representative of crystalline rhombohedral hydronium jarosite in the form of quasi-triangular nanosheets decorated on the edges with nanoparticles of approximately 5.4 nm diameter that exhibited significant electrochemical and electroconductive behaviours. Magnetic studies further showed a diamagnetic behaviour based on the relationship of the inverse susceptibility of the nanomaterial with temperature sweep.
AbstractList This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a phyto-engineering approach using green nano-chemistry and agro-waste in the form of avocado seed natural extract was utilized as a green, economic, and eco-friendly approach to synthesize this unique mineral at the nanoscale via the reduction of iron (II) sulphate heptahydrate. The nanoproduct which was found to exhibit a quasi-2D structure was characterized using a multi-technique approach to describe its morphological, optical, electrochemical, and magnetic properties. Radial distribution function and electrostatic potential maps revealed that flavone, a phenolic compound within the avocado seed natural extract, has a higher affinity of interaction with the nanoparticle's surface, whilst vanillic acid has a higher wetting tendency and thus a lower affinity for interacting with the hydronium jarosite nanoparticle surface compared to other phytoactive compounds. XRD and HRTEM results indicated that the nanoscale product was representative of crystalline rhombohedral hydronium jarosite in the form of quasi-triangular nanosheets decorated on the edges with nanoparticles of approximately 5.4 nm diameter that exhibited significant electrochemical and electroconductive behaviours. Magnetic studies further showed a diamagnetic behaviour based on the relationship of the inverse susceptibility of the nanomaterial with temperature sweep.
This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a phyto-engineering approach using green nano-chemistry and agro-waste in the form of avocado seed natural extract was utilized as a green, economic, and eco-friendly approach to synthesize this unique mineral at the nanoscale via the reduction of iron (II) sulphate heptahydrate. The nanoproduct which was found to exhibit a quasi-2D structure was characterized using a multi-technique approach to describe its morphological, optical, electrochemical, and magnetic properties. Radial distribution function and electrostatic potential maps revealed that flavone, a phenolic compound within the avocado seed natural extract, has a higher affinity of interaction with the nanoparticle's surface, whilst vanillic acid has a higher wetting tendency and thus a lower affinity for interacting with the hydronium jarosite nanoparticle surface compared to other phytoactive compounds. XRD and HRTEM results indicated that the nanoscale product was representative of crystalline rhombohedral hydronium jarosite in the form of quasi-triangular nanosheets decorated on the edges with nanoparticles of approximately 5.4 nm diameter that exhibited significant electrochemical and electroconductive behaviours. Magnetic studies further showed a diamagnetic behaviour based on the relationship of the inverse susceptibility of the nanomaterial with temperature sweep.
This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a phyto-engineering approach using green nano-chemistry and agro-waste in the form of avocado seed natural extract was utilized as a green, economic, and eco-friendly approach to synthesize this unique mineral at the nanoscale via the reduction of iron (II) sulphate heptahydrate. The nanoproduct which was found to exhibit a quasi-2D structure was characterized using a multi-technique approach to describe its morphological, optical, electrochemical, and magnetic properties. Radial distribution function and electrostatic potential maps revealed that flavone, a phenolic compound within the avocado seed natural extract, has a higher affinity of interaction with the nanoparticle's surface, whilst vanillic acid has a higher wetting tendency and thus a lower affinity for interacting with the hydronium jarosite nanoparticle surface compared to other phytoactive compounds. XRD and HRTEM results indicated that the nanoscale product was representative of crystalline rhombohedral hydronium jarosite in the form of quasi-triangular nanosheets decorated on the edges with nanoparticles of approximately 5.4 nm diameter that exhibited significant electrochemical and electroconductive behaviours. Magnetic studies further showed a diamagnetic behaviour based on the relationship of the inverse susceptibility of the nanomaterial with temperature sweep.This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a phyto-engineering approach using green nano-chemistry and agro-waste in the form of avocado seed natural extract was utilized as a green, economic, and eco-friendly approach to synthesize this unique mineral at the nanoscale via the reduction of iron (II) sulphate heptahydrate. The nanoproduct which was found to exhibit a quasi-2D structure was characterized using a multi-technique approach to describe its morphological, optical, electrochemical, and magnetic properties. Radial distribution function and electrostatic potential maps revealed that flavone, a phenolic compound within the avocado seed natural extract, has a higher affinity of interaction with the nanoparticle's surface, whilst vanillic acid has a higher wetting tendency and thus a lower affinity for interacting with the hydronium jarosite nanoparticle surface compared to other phytoactive compounds. XRD and HRTEM results indicated that the nanoscale product was representative of crystalline rhombohedral hydronium jarosite in the form of quasi-triangular nanosheets decorated on the edges with nanoparticles of approximately 5.4 nm diameter that exhibited significant electrochemical and electroconductive behaviours. Magnetic studies further showed a diamagnetic behaviour based on the relationship of the inverse susceptibility of the nanomaterial with temperature sweep.
Abstract This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a phyto-engineering approach using green nano-chemistry and agro-waste in the form of avocado seed natural extract was utilized as a green, economic, and eco-friendly approach to synthesize this unique mineral at the nanoscale via the reduction of iron (II) sulphate heptahydrate. The nanoproduct which was found to exhibit a quasi-2D structure was characterized using a multi-technique approach to describe its morphological, optical, electrochemical, and magnetic properties. Radial distribution function and electrostatic potential maps revealed that flavone, a phenolic compound within the avocado seed natural extract, has a higher affinity of interaction with the nanoparticle's surface, whilst vanillic acid has a higher wetting tendency and thus a lower affinity for interacting with the hydronium jarosite nanoparticle surface compared to other phytoactive compounds. XRD and HRTEM results indicated that the nanoscale product was representative of crystalline rhombohedral hydronium jarosite in the form of quasi-triangular nanosheets decorated on the edges with nanoparticles of approximately 5.4 nm diameter that exhibited significant electrochemical and electroconductive behaviours. Magnetic studies further showed a diamagnetic behaviour based on the relationship of the inverse susceptibility of the nanomaterial with temperature sweep.
ArticleNumber 2442
Author Cloete, K. J.
Akbari, M.
Bucher, R.
Botha, N. L.
Kotsedi, L.
Matinise, N.
Azizi, S.
Maaza, M.
Morad, R.
Welegergs, G. G.
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Snippet This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a...
Abstract This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a...
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Agricultural wastes
Computer applications
Electrochemistry
Electrostatic properties
Humanities and Social Sciences
Magnetic properties
Magnetic studies
Molecular dynamics
multidisciplinary
Nanoparticles
Phenolic compounds
Phenols
Physical properties
Science
Science (multidisciplinary)
Vanillic acid
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Title Physical properties of computationally informed phyto-engineered 2-D nanoscaled hydronium jarosite
URI https://link.springer.com/article/10.1038/s41598-022-25723-z
https://www.ncbi.nlm.nih.gov/pubmed/36765188
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