Computer modeling of chitosan adsorption on a carbon nanotube

Azimov, J. T.; Mamatkulov, Sh.I.; Turaeva, N. N.; Oxengendler, B. L.; Рашидова, С. Ш.

doi:10.1134/s0022476612050022

Cited by 9 publications

(3 citation statements)

References 7 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The all-atom OPLS-AA force field was used to carry out MD simulations [32,39]. The non-bonded interaction parameters and the partial charges were obtained from the literature only for the case of CS [27]. The OPLS-AA force field parameters were applied for CNT, which is available in the database of GROMACS.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

“…Despite the advances in the field, the molecular-level interactions between CNT and CS have not been studied in detail yet. Mainly, the adsorption processes of CS on the surface of CNT have been investigated by computer simulations [26][27][28][29][30]. However, the penetration of CS into CNTs with the atomic scale resolution is still unknown.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight

et al. 2021

View full text Add to dashboard Cite

(1) Background: Currently, nanomaterials have been broadly used in various applications including engineering, medicine and biology. One of the carbon allotropes such as carbon nanotubes (CNTs) implemented for fabrication of nanocomposite materials due to the hypersensitivity. The combined design of nanomaterial with chitosan (CS) and CNT expands the field of exploitation from biosensing and tissue engineering to water desalination. Therefore, the penetration of CS into CNT provides a valuable insight into the interactions between CS and CNT. (2) Methods: We performed molecular dynamics simulations, applying the umbrella sampling method, in order to calculate the potential mean force between CS and CNT. (3) Results: The estimated penetration free energies showed that CS is favorable to the penetration into CNT cavities. However, the penetration nature differs depending on the CNT’s architecture. (4) Conclusions: Our finding revealed the CS penetration process into CNT with nanoscale precision. The investigation results assist in a better understanding of the nanocomposite materials based on CS-CNT.

show abstract

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight

et al. 2021

View full text Add to dashboard Cite

show abstract

“…Chitosan as a biopolymer is important in assorted pharmaceutical, biomedical [4] biotechnological [10] applications and in drinking water and waste water treatment [9,11,12] owing to its ability to remove metallic ions [11]. Chitosan has three types of reactive functional groups, which are amino groups, hemiacetal groups, and hydroxyl groups [13][14][15][16] which allow further chemical modification and let it to be an ideal cation exchanger [17,18]. Specific application of chitin and chitosan is openly linked to their physical chemical properties [8,13,14].…”

Section: Introductionmentioning

confidence: 99%

Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study

Emmanuel¹

2015

IJMSA

View full text Add to dashboard Cite

Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ion-molecular adducts with Na + cation have been explored. The equilibrium geometrical structure, vibrational spectra of the species have been determined, using the DFT/B3LYP method with the 6-31G(d) basis set. Larger basis sets up to 6-311++G(d,p) were utilized to compute energies of reactions between Na + ion and A and B molecules. The exothermicity and spontaneous character of the adducts formation reactions have been confirmed.

show abstract

The effect of hydroxylation on CNT to form Chitosan-CNT composites: A DFT study

Ran

Wen

et al. 2015

Applied Surface Science

View full text Add to dashboard Cite

Computer modeling of chitosan adsorption on a carbon nanotube

Cited by 9 publications

References 7 publications

Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight

Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight

Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study

The effect of hydroxylation on CNT to form Chitosan-CNT composites: A DFT study

Contact Info

Product

Resources

About