Molecular Dynamics Insight into the Urea Effect on TretinoinEncapsulation into Carbon Nanotube

Journal of the Brazilian Chemical Society

Maryam Ghadamgahi¹  Davood Ajloo¹ 

关键词: carbon nanotube;    molecular dynamics simulation;    Tretinoin;    linear interaction energy;   

DOI  :  10.5935/0103-5053.20140242

来源: SciELO

【 摘 要 】

Molecular dynamics simulations at 270 and 310 K rationalized the effect of urea,temperature and the size of the carbon nanotube, on the insertion of Tretinoin intonanotubes with chirality (10, 7) and (8, 5). Concentrations of 0.9 mmol L−1 and 2 mol L−1 of urea are studied, that are less andmore than the normal range of blood urea content, respectively. Results show thatencapsulation of Tretinoin could be ascribed to the flow of the waters viahydrophilic and van der Waals interactions and diameter of the nanotube. Heatcapacity, diffusion coefficient, free energy and contact coefficient change with thetemperature and urea. Tretinoin molecule locates inside the nanotube due to thepartial π-π interactions between oxygen atom of Tretinoin and the conjugated aromaticrings of nanotube. Finally, high concentration of urea causes the striking phenomenonof inducing the drying of nanotube that result in urea wires and instability ofencapsulation.

【 授权许可】

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