Molecular modelling and dynamics simulations of single-wall carbon nanotube as a drug carrier: New insights into the drug-loading process

Ranke, Natalia Lidmar von; Castro, Helena C.; Rodrigues, Carlos Rangel

doi:10.1016/j.jmgm.2022.108145

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2022

2024

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Cited by 10 publications

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“…One of the options for studying the processes occurring during the synthesis is modeling by the method of molecular dynamics. For example, the synthesis and properties of amorphous carbon, graphene, and other carbon modifications have already been studied quite well using this method [13][14][15][16]. Thus, molecular dynamics can be considered a promising tool for studying the synthesis of LCC films.…”

Section: Introductionmentioning

confidence: 99%

Hybrid simulation of plasma synthesis of linear-chain carbon on a semiconductor substrate

Бунтов¹,

Matitsev²

2022

8th International Congress on Energy Fluxes and Radiation Effects

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The paper presents the results of modeling the plasma synthesis of a carbon coating using ion stimulation. The hybrid quantum-classical method of molecular dynamics was used for the work. The effect of ion stimulation on the growth of a carbon film, as well as on the ratio of hybridization of carbon atoms in its composition, has been studied. Calculations have shown that ion stimulation with energies up to 20 eV increases the number of adsorbed carbon atoms. It was found that the content of sp1, sp2 and sp3carbon is maximum at argon energies of 40, 70, 90 eV, respectively.

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Section: Introductionmentioning

confidence: 99%