Carbon nanotubes simulation

The MD simulations reported here are very similar to heliiun-carbon nanotube simulations in a previous paper in this journal [10] only the differences will be described. Figure 1 shows the. 

Short chain branching in polyethylene decreases adsorbed polymer chain on the sur-faee of carbon nanotubes. Simulation study shows that the carbon nanotube seems to inerease more effieiently the polyethylene crystalhnity in the case of the branched chains than in the hnear ones. The presenee of surface groups on carbon nanotubes reduced their ability to nueleate poly(L-laetie aeid). At high supercooling, where homogeneons nucle-ation is prevalent, the addition of earbon nanotubes does not affect the crystallization rate ofPCL. 

Xie YH, Soh AK (2005) Investigation of non-covalent association of single-walled carbon nanotube with amylose by molecular dynamics simulation. Mater. Lett. 59 971-975. 

CNTs can also be encapsulated with DNA molecules. As shown in Fig. 9.1, a DNA molecule could be spontaneously inserted into a SWNT in a water solution via molecular dynamics simulation (Gao et al., 2003). The van der Waals and hydrophobic forces were very key factors for the insertion process, with the former playing a more dominant role in the course of DNA entering into the hole of CNT. Experiment also confirmed that Pt-labeled DNA molecules can be encapsulated into multi-walled carbon nanotubes in water solution at 400 K and 3 Bar as shown in Fig. 9.2 (Cui et al., 2004). The CNTs filled with DNA molecules have potential in applications such as gene delivery system, and electronic sequencing, nanomotor, etc. 

Fig. 9.1 Simulation snapshots of a DNA oligonucleotide (8 adenine bases) interacting with a (10,10) carbon nanotube at 0, 30, 100, and 500 ps. Water molecules are not displayed for clarity (Chaudhary et al., 2006. With permission from American Chemical Society) (See Color Plates)...

Dalmas F, Dendievel R, Chazeau L, Cavaille JY, Gauthier C (2006) Carbon nanotube-filled polymer of electrical conductivity in composites. Numerical simulation three-dimensional entangled fibrous networks. Acta Materialia 54 2923-2931. 

Q. Y. Wang and J. K. Johnson, Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores,./ Chem. Phys., 110, 577-586 (1999). 

Mansfeldt, C. B. Bott, C. B. Holbrook, R. D. Behavior and Removal of Multiwalled Carbon Nanotubes during Simulated Drinking Water Treatment Processes. Proceedings of the 233rd American Chemical Society National Meeting, Chicago, IL, March 25-29, 2007. 

FIGURE 11.11 Computer simulation of a single-walled carbon nanotube. 

More recently, a chemical map of gadolinium atoms in metallofullerene molecules (Gd Cs2), themselves inside a single-wall carbon nanotube was obtained. Individual Gd atoms could be detected [17], Nanotubes [18, 19] and spheres [20, 21] were also studied, introducing anisotropy and relativistic effects in the simulation of LELS. The agreement is particularly... 

With the advent of nanomaterials, different types of polymer-based composites developed as multiple scale analysis down to the nanoscale became a trend for development of new materials with new properties. Multiscale materials modeling continue to play a role in these endeavors as well. For example, Qian et al. [257] developed multiscale, multiphysics numerical tools to address simulations of carbon nanotubes and their associated effects in composites, including the mechanical properties of Young s modulus, bending stiffness, buckling, and strength. Maiti [258] also used multiscale modeling of carbon nanotubes for microelectronics applications. Friesecke and James [259] developed a concurrent numerical scheme to evaluate nanotubes and nanorods in a continuum. 

T.C. Dinadayalane, J. Leszczynski, Toward Nanomaterials Structural, Energetic and Reactivity Aspects of Single-Walled Carbon Nanotubes, in Nanomaterials Design and Simulation, ed. by P.B. Balbuena, J.M. Seminario (Elsevier, Amsterdam, 2007), p. 167... 

The DNA-carbon nanotube interaction is a complicated and dynamic process. Many studies on this subject have been pursued through a series of techniques, including molecular dynamic simulation, microscopy, circular dichroism, and optical spectroscopy.57,58 Although the detailed mechanism is not fully understood at present, several physical factors have been proposed to be driving DNA-carbon nanotube interactions,46,59-61 such as entropy loss due to confinement of the DNA backbone, van der Waals and hydrophobic (rr-stacking) interactions, electronic interactions between DNA and carbon nanotubes, and nanotube deformation. A recent UV optical spectroscopy study of the ssDNA-SWNT system demonstrated experimentally that... 

COMPUTER SIMULATION OF THE ELECTRON BEAM IRRADIATION EFFECT ON THE MODIFICATION OF CARBON NANOTUBES... 

Keywords carbon nanotubes electron beam irradiation computer simulation... 

Challa S.R., Sholl D.S., Johnson J.K., Adsorption and separation of hydrogen isotopes in carbon nanotubes Multicomponent grand canonical Monte Carlo simulations, J.Chem.Physics, 2002,116(2) 814-824. 

Keywords junctions of carbon nanotubes, variable diameter, molecular simulations, quantum-chemical calculations, modeling. 

MOLECULAR DYNAMICS SIMULATIONS OF HYDROGEN ADSORPTION IN FINITE AND INFINITE BUNDLES OF SINGLE WALLED CARBON NANOTUBES... 

Frankland SJV, Brenner DW (2001) Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation. Chem. Phys. Lett. 334 18-23... 

---