A modeling study of C60 in nanotubes is presented, with focus on a new approach. We report on the elastic properties, energetics, and certain tribological issues, for C60 inside (n, n) nanotubes, with n ranging from 5 to 10. A new combined molecular dynamics/continuum approach with account of both the nonbonded and bonded interactions was used. The elastic properties of the nanotube were analyt...

Recently, first principle-based predictions of lattice thermal conductivity κ from perturbation theory have achieved significant success. However, it only includes three-phonon scattering due to the assumption that fourphonon and higher-order processes are generally unimportant. Also, directly evaluating the scattering rates of fourphonon and higher-order processes has been a long-standing chal...

The influence of incident angle on the interaction of polyatomic hydrocarbon ions ~C3H5 ! with polystyrene surfaces is examined using classical molecular dynamics simulations. The forces are determined using the reactive empirical bond order method developed by Tersoff and parametrized by Brenner. The total incident energy is 50 eV and the angles considered are 0° ~normal to the surface!, 15°, ...

Using molecular dynamics simulations with Tersoff reactive many-body potential for Si-Si, Si-C, and C-C interactions, we have calculated the thermal conductance at the interfaces between carbon nanotube (CNT) and silicon at different applied pressures. The interfaces are formed by axially compressing and indenting capped or uncapped CNTs against 2 x 1 reconstructed Si surfaces. The results show...

Carbon nanotubes (CNT) are potentially promising fibers for ultra high strength composites. In order to fully harness the outstanding mechanical properties of carbon nanotubes as fiber reinforcements, it is essential to understand the nature of load transfer between fiber and matrix under various types of loading conditions that include tension, compression, torsion and a combination thereof. I...

Toroidal, cylindrical, and helical analogs of C(60) buckyball are theoretically constructed and analyzed. In these structures, pentagons and heptagons are separated compactly by hexagons in analogy to pentagons in C(60) and heptagons in C(168) proposed by Vanderbilt and Tersoff (1992) [2]. Specifically, all nonhexagons therein are surrounded by hexagons and hexagons are surrounded alternatively...

The incorporation of intrinsic point defects into a growing crystal and their subsequent agglomeration into larger defects are controlled by the solidification and subsequent cooling process. The evolution of intrinsic point defects in Silicon can generally be described by a system of reaction-diffusion equations for the concentration of selfinterstitials and vacancies. The main difficulty in q...

We have simulated the heat conduction characteristics of finite length single walled carbon nanotubes (SWNTs) with the molecular dynamics method [1-3] with Tersoff-Brenner bond order potential. Temperature at each end of a SWNT was controlled by the phantom technique, and the thermal conductivity was calculated with Fourier’s law from the measured temperature gradient and the energy budgets in ...

In this paper, we extend the quasicontinuum approach for a multiscale analysis of silicon nanostructures at finite temperature. The quasicontinuum method uses the classical continuum mechanics framework, but the constitutive response of the system is determined by employing an atomistic description. For finite-temperature solid systems under isothermal conditions, the constitutive response is d...

P3HT coordinates were obtained using GaussView with the TopoTools plugin in VMD. A single P3HT 20-mer consisted of 1002 atoms including 2 terminal hydrogen atoms. SWNT coordinates were obtained using the Nanotube Builder plugin in VMD and then relaxed separately with the Tersoff potential before the simulation. In the single P3HT chain – single SWNT runs a simulation box much bigger than the mo...