Covalent addition of chitosan to graphene sheets: Density functional theory explorations of quadrupole coupling constants

Mokhtari, A.; Harismah, Kun; Mirzaei, Mahmoud

doi:10.1016/j.spmi.2015.08.031

Cited by 12 publications

(4 citation statements)

References 24 publications

(21 reference statements)

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“…Hence, the analysis of CQD in the optimum structure was continued in order to obtain the natural analysis orbital (NAO) using NBO Gaussian module. The angular momentums were s, px, py, and pz and the natural orbitals type were core, valance and Rydberg [ 45 , 66 , 67 ]. The natural population of orbitals and natural charge were sorted as in the supporting data [ 40 , 49 , 50 ].…”

Section: Molecular Modelling Based On Density Functional Theorymentioning

confidence: 99%

Acid-Free Hydrothermal-Extraction and Molecular Structure of Carbon Quantum Dots Derived from Empty Fruit Bunch Biochar

et al. 2020

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Carbon quantum dots (CQD) have great potential to be used in various applications due to their unique electrical and optical properties. Herein, a facile, green and eco-friendly hydrothermal method for the preparation of carbon quantum dots was achieved using empty fruit bunch (EFB) biochar as a renewable and abundant carbon source. In the current study, the role of the hydrothermal process was observed and studied by comparing the morphology and optical characteristics of CQD obtained from EFB biochar. Interestingly, based on the high-resolution transmission electron microscopy (HRTEM) result, a considerably similar carbon quantum dots structure can be observed for the EFB biochar sample, showing the similar size and distribution of CQD. To further discuss the extraction of CQD from EFB biochar, a mechanism based on hydrothermal-induced extraction of CQD is proposed. The optimal structure of CQD deduced by density functional theory (DFT) in energy and dipole momentum was about 2057.4905 Hatree and 18.1699 Debye, respectively. This study presents a practical experimental approach in elucidating the molecular structure of photoluminescence CQD based on the Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) results.

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Section: Molecular Modelling Based On Density Functional Theorymentioning

confidence: 99%

Acid-Free Hydrothermal-Extraction and Molecular Structure of Carbon Quantum Dots Derived from Empty Fruit Bunch Biochar

et al. 2020

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“…21–23 An emerging generation of nanocarrier is 2D nanomaterials, such as tungsten diselenide 24 (WSe 2 ), silicene, 25 germanene, 26 molybdenum disulfide 27 (MoS 2 ), bismuth selenide 28 (Bi 2 Se 3 ), manganese dioxide, 29 transition metal di-chalcogenides (TMDs), hexagonal boron nitride 30 (h-BN), and GRP are some important nanocarriers due to their specified and unique physicochemical properties. 31–34 GRP created a honeycomb 2D crystal lattice structure in which all carbon atoms are sp 2 hybridized, leading to incredible mechanical and electrical performance is commonly used in optoelectronic devices, in a solar cell as photoconductive material, in drug delivery, and medical imaging due to the presence of good surface reactivity and free π electrons. 35 The free surface π electrons are efficient for π–π interaction, electrostatic or hydrophobic interaction with poor soluble drug, and noncovalent interaction in drug delivery system.…”

Section: Introductionmentioning

confidence: 99%

Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study

et al. 2022

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“…Chitosan (CS) is a natural polymer that is derived from the partial deacetylation of the acetyl group in chitin ( 3 ). This polysaccharide has been widely applied for gene and drug delivery ( 4 5 ), cell culture, tissue engineering, and wound healing ( 6 ).…”

Section: Introductionmentioning

confidence: 99%

Chitosan/tripolyphosphate nanoparticles in active and passive microchannels

Akbari

Rahimi

2021

Res Pharma Sci

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Background and purpose: In recent years, the interest in chitosan nanoparticles has increased due to their application, especially in drug delivery. The main aim of this work was to find a suitable method for simulating pharmaceutical nanoparticles with computational fluid dynamics (CFD) modeling and use it for understanding the process of nanoparticle formation in different types of microchannels. Experimental approach: Active and passive microchannels were compared to find the advantages and disadvantages of each system. Twenty-eight experiments were done on microchannels to quantify the effect of 4 parameters and their interactions on the size and polydispersity index (PDI) of nanoparticles. CFD was implemented by coupling reactive kinetics and the population balance method to simulate the synthesis of chitosan/tripolyphosphate nanoparticles in the microchannel. Findings/Results: The passive microchannel had the best performance for nanoparticle production. The most uniform microspheres and the narrowest standard deviation (124.3 nm, PDI = 0.112) were achieved using passive microchannel. Compared to the active microchannel, the size and PDI of the nanoparticles were 28.7% and 70.5% higher for active microchannels, and 55.43% and 105.3% higher for simple microchannels, respectively. Experimental results confirmed the validity of CFD modeling. The growth and nucleation rates were determined using the reaction equation of chitosan and tripolyphosphate. Conclusion and implications: CFD modeling by the proposed method can play an important role in the prediction of the size and PDI of chitosan/tripolyphosphate nanoparticles in the same condition and provide a new perspective for studying the production of nanoparticles by numerical methods.

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Covalent addition of chitosan to graphene sheets: Density functional theory explorations of quadrupole coupling constants

Cited by 12 publications

References 24 publications

Acid-Free Hydrothermal-Extraction and Molecular Structure of Carbon Quantum Dots Derived from Empty Fruit Bunch Biochar

Acid-Free Hydrothermal-Extraction and Molecular Structure of Carbon Quantum Dots Derived from Empty Fruit Bunch Biochar

Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study

Chitosan/tripolyphosphate nanoparticles in active and passive microchannels

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