We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid flexible models. Using one model, TIP4P/2005, two models, SPC/Fw SPC/FH, we found that number hydrogen bonds forms depends on structure nanotube, directly affecting water. The simulation results reveal that, due to hydrophobic nature degrees freedom imposed by force fields, molecules tend avoid surface...

in this study, salmonella typhimurium bacteria removal from polluted water has been investigated using multiwall carbon nanotubes arrays. experimental results reveal that the contact time, the bacterial concentration and the weight of multiwall carbon nanotubes arrays have positive significant effects on the bacteria removal efficiency. increasing the contact time and the weight of multiwall ca...

Magnesium oxide nanotubes of finite length are investigated by the Density Functional Theory (DFT) at the B3LYP/6-31G (d) level. The (6, 0) zigzag and (4, 4) armchair of MgO nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for 25Mg and 17O atoms of the optimiz...

in spite of the fact that cementitious and concrete materials are mainly used on a large scale and inhuge quantities for roads, dams, bridges and building constructions, the mechanical behavior of thesematerials depends to a great extend on structural elements and phenomena which are effective on amicro and nanoscale. although this is well known by researchers, material producers and engineersf...

The total version of geometric–arithmetic (GA) index of graphs is introduced based on the end-vertex degrees of edges of their total graphs. In this paper, the total GA index is computed for zigzag polyhex nanotubes by using some results on GA index and mentioned nanotubes. Also, we compute the edge GA index for the subdivision graphs of TUC C (R) and TUAC [p',q'] nanotubes. 4 8 6