Carbon nanotubes molecular dynamic simulations

Zhong, H. and Lukes, J.R. (2006) Interfadal thermal resistance between carbon nanotubes molecular dynamics simulations and analytical thermal modeling. Phys. Rev. B, 74, 125403-1-125403-10. 

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. 

From this, the velocities of particles flowing near the wall can be characterized. However, the absorption parameter a must be determined empirically. Sokhan et al. [48, 63] used this model in nonequilibrium molecular dynamics simulations to describe boundary conditions for fluid flow in carbon nanopores and nanotubes under Poiseuille flow. The authors found slip length of 3nm for the nanopores [48] and 4-8 nm for the nanotubes [63]. However, in the first case, a single factor [4] was used to model fluid-solid interactions, whereas in the second, a many-body potential was used, which, while it may be more accurate, is significantly more computationally intensive. 

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... 

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... 

Intermolecular interactions define crucial characteristics of materials for hydrogen storage materials. This topic is discussed in detail in the chapter by Cheng et al. devoted to molecular dynamics simulations of single-walled carbon nanotubes (SWNT) with molecular hydrogen. The properties of modified SWNTs, in the contribution from Politzer et al., are also analyzed from the point of view of potential applications in molecular electronics. 

The mechanical properties of various types of carbon nanotubes have been extensively studied by both theoretical and experimental studies. In 1993, Overney et al. firstly calculated the rigidity of short SWNTs and the calculated Young s modulus was estimated to be about 1500 GPa, similar to that of graphite (65). Then a range of studies predicted that the Young s modulus of carbon nanotubes was approximately 1 TPa (66). The tensile strength of SWNTs was also estimated from molecular dynamics simulation to be 150 MPa (67). 

Turner et al. [83] of the HI decomposition reaction, 2HI = H2 + I2, in carbon slit pores and carbon nanotubes. Large increases occurred (by up to a factor of 60) in the reaction rate, due to selective attraction of the transition state species to the pore walls. This selective attraction arises because the transition species is larger than other molecular species in the reaction mixture and has a stronger dispersion interaction with the carbon wall. More rigorous and complete calculations require the use of a dual scale approach, involving ab initio methods to determine the potential energy surface of the reaction, and atomistic molecular dynamics simulations to determine reaction rates [41]. 

Mao, Z.G. and Sinnott, S.B. (2001). Separation of organic molecular mixtures in carbon nanotubes and bundles molecular dynamics simulations. /. Phys. Chem. B, 105, 6916-24. 

Han SS, Lee HM (2003) Molecular dynamics simulation of zigzag single-walled carbon nanotube closing mechanisms. Met Mater Int 9 99-105... 

The scheme, operational principles and theory of the gigahertz oscillator based on relative sliding of carbon nanotube walls have been considered recently [8]. Such oscillator operates as follows after the telescopic extension of the inner wall it is retracted inside the outer one by the van der Waals force, moves past the equilibrium position and then the telescopic extension of the inner wall occurs at the opposite end of the outer wall. Such oscillator has no characteristic frequency and its frequency is the function of the oscillation amplitude [8]. The molecular dynamics simulations of the gigahertz oscillator show that the oscillations dissipate with g-factor being - 1000, and the frequency increases with time [13]. Therefore, to keep constant frequency of the oscillator it is necessary to compensate the energy dissipation by an external force. 

Ong, et al. Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and sio. Phys. Rev. B. 2010, 81. 

Zhang, et al, Interfacial Characteristics of Carbon Nanotube-Polyethylene Composites Using Molecular Dynamics Simulations, ISRN Materials Science, Article ID 145042,2011. 

Irle, et al.. Milestones in molecular dynamics simulations of single-waUed carbon nanotube formation a brief critical review. Nano Res. 2009,2(8), 755-767. 

Han, et al.. Molecular dynamics simulations of the elastic properties of polymer/ carbon nanotube composites. Comput Mater. Sci. 2007,39(8), 315-323. 

Shigeo Maruyama, A Molecular Dynamics Simulation Of Heat Conduction Of A Finite Length Single-Walled Carbon Nanotube, Microscale Thermophysical Engineering 2003, 7, 41-50. 

Ribas, A. et al. Nanotube nucleation versus carbon-catalyst adhesion-Probed by molecular dynamics simulations. J. Chem. Phys. 2009,131. 

Thomas, A. et al. Pressure-driven Water Flow through Carbon Nanotubes Insights from Molecular Dynamics Simulation, Carnegie Mellon University, USA, Department of Mechanical Engineering 2009. 

Uddin, N. M., Capaldi, F. M., Farouk, B. (2011). Molecular dynamics simulations of the interactions and dispersion of carbon nanotubes in polyethylene oxide/water systems. Polymer. 52(2), 288-296. 

Liew, K. M., He, X. Q. Wong, C. W. (2004). On the Study of Elastic and Plastic Properties of Multi-Walled Carbon Nanotubes Under Axial Tension Using Molecular-dynamics Simulation Acta Mater, 52, 2521-2527. 

Zhang Chen-Li, Shen Hui-Shen. (2006). Buckling and Postbuckling Analysis of Single-Walled Carbon Nanotubes in Thermal Environments Via Molecular Dynamics Simulation. Carbon, 44, 2608-2616. 

Welder T, Walther JH, Jaffe RL, Halicioglu T, Noca F, Koumoutsakos P (2001) Molecular dynamics simulation of contact angles of water droplets in carbon nanotubes. Nano Lett 1 697-702... 

Raty JY, Gygi F, Galli G (2005) Growth of carbon nanotubes on metal nanoparticles a microscopic mechanism from ab initio molecular dynamics simulations. Phys Rev Lett 95(9) 096103-(4)... 

Ohta Y et al (2008) Rapid growth of a single-walled carbon nanotube on an iron clusten density-functional tight-binding molecular dynamics simulations. Acs Nano 2(7) 1437-1444 Moors M et al (2009) Early stages in the nucleation process of carbon nanotubes. Acs Nano 3(3) 511-516... 

Jakobtorweihen S, Lowe CP, Keil FJ, Smit B (2006) A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations loading dependence of self-diffusion in carbon nanotubes. J Chem Phys 124 154706-1/13... 

Liew K M, He X Q and Wong C H (2004) On the study of elastic and plastic properties of multi-walled carbon nanotubes under axial tension using molecular dynamics simulation, Acta Mater 52 2.521-2527. 

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