Hanqing Jiang¹, Junqiang Lu², Min-Feng Yu², Yonggang Huang³

CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 95-102, 2008, DOI:10.3970/cmes.2008.024.095

Abstract The periodic lattice registry of multi-walled carbon nanotubes (MWCNTs) have been exploited for the possibilities of development of nanodevices. This paper studied the telescoping behaviors of double-walled carbon nanotubes (DWCNTs) by atomic-scale finite element and tight-bind Green function methods. It was found that telescoping a DWCNT (e.g., (6,3)/(12,6)) will induce a rotational motion of the inner CNT that has a chirl angle θ (0° < θ < 30°). This telescoping-induced rotational motion does not exist for armchair and zigzag DWCNTs due to the symmetry of CNTs. The rotational angle is completely determined by the chirality of the inner CNT and… More >

S. Namilae¹, U. Ch,ra², A Srinivasan³, N. Ch,ra⁴

CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.3, pp. 189-202, 2007, DOI:10.3970/cmes.2007.022.189

Abstract Molecular dynamics (MD) simulations play an important predictive role in understanding the behavior of nanoscale systems. In this paper, parallel MD simulations are used to understand the mechanical behavior of interfaces in CNT based composites. We present an algorithm for parallel implementation of MD simulations of carbon nanotube (CNT) based systems using reactive bond order potentials. We then use that algorithm to model the CNT-polymer interfaces with various levels of interaction as (a) described only by long range Van Der Waals interactions (b) chemically bonded with fixed matrix and (c) chemically bonded with matrix explicitly modeled. It is shown that… More >

Wenzhong Tang¹, Suresh G. Advani^1,2

CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.1, pp. 31-40, 2007, DOI:10.3970/cmes.2007.022.031

Abstract In this paper, non-equilibrium molecular dynamics (MD) simulations were performed to investigate water flow around a single-walled carbon nanotube. In the simulation, the nanotube was modeled as a rigid cylinder of carbon atoms. Water molecules were described with the extended simple point charge (SPC/E) model. The nanotube-water interactions were calculated with a Lennard-Jones potential between carbon-oxygen pairs. The water-water interactions comprised a Lennard-Jones potential between the oxygen-oxygen pairs and a Coulomb potential between all charge sites on interactive water molecules. It was shown that classical continuum mechanics does not hold when the drag forces on the nanotube are considered. In… More >

Xianwu Ling¹, S.N. Atluri¹

CMES-Computer Modeling in Engineering & Sciences, Vol.21, No.1, pp. 81-92, 2007, DOI:10.3970/cmes.2007.021.081

Abstract In this work, single wall carbon nanotubes (SWNTs) are shown to obey a hyperelastic constitutive model at moderate strains and temperatures. We consider the finite temperature effect via the local harmonic approach. The equilibrium configurations were obtained by minimizing the Helmholtz free energy of a representative atom in an atom-based cell model. We show that the strain energy can be fitted by two cubic polynomials, which consequently produces for the linear elasticity a linearly increasing tangent modulus below a critical strain and an almost linearly decreasing tangent modulus beyond the critical strain. To avoid the strain dependent tangent modulus, we… More >

W.H. Chen¹, H.C. Cheng², Y.C. Hsu³

CMES-Computer Modeling in Engineering & Sciences, Vol.20, No.2, pp. 123-146, 2007, DOI:10.3970/cmes.2007.020.123

Abstract The evaluation of the fundamental mechanical properties of single/multi-walled carbon nanotubes(S/MWCNTs) is of great importance for their industrial applications. The present work is thus devoted to the determination of various mechanical properties of S/MWCNTs using molecular dynamics (MD) simulations. The study first focuses on the exploration of the effect of the weak inlayer van der Waals (vdW) atomistic interactions on the mechanical properties of S/MWCNTs. Secondly, in addition to the zig-zag and armchair types of CNTs, the hybrid type of MWCNTs that comprise a zig-zag outer tube and an inner armchair tube is also analyzed. Thirdly, the investigation is extended… More >

T.C. Theodosiou¹, D.A. Saravanos²

CMES-Computer Modeling in Engineering & Sciences, Vol.19, No.2, pp. 121-134, 2007, DOI:10.3970/cmes.2007.019.121

Abstract In this paper a new method is introduced for carbon nanotube modeling combining features of Molecular Mechanics and Finite Element Analysis. Repetitive atomic cells are treated as finite elements, whose internal energy is determined by the semi-empirical Brenner molecular potential model; internal forces and linearized stiffness matrices are formulated analytically in order to gain in speed and accuracy, and the resultant discrete system is formulated and solved using the Newton-Raphson method. The presented method is validated through comparisons to numerical and experimental results provided by other researchers. The bending and shearing of CNTs is also simulated. More >

Jong Youn Park¹, Young-Sam Cho², Sung Youb Kim¹, Sukky Jun³, Seyoung Im¹

CMES-Computer Modeling in Engineering & Sciences, Vol.11, No.2, pp. 61-72, 2006, DOI:10.3970/cmes.2006.011.061

Abstract We present a coarse-graining computation for deformations of CNTs (carbon nanotubes) via QC (quasicontinuum), particularly targeting analysis of multi-walled carbon nanotubes. Higher order triangular elements are utilized for proper interpolation of atom positions of the CNT on the basis of QC approach. The computing scheme enables one to differentiate between the fully atomistic zone and the coarse-grained zone in the framework of the multiscale computing. Several numerical examples demonstrate the effectiveness and accuracy of the present methodology. More >

Chengyu Wei^{1, 2}, Deepak Srivastava ², Kyeongjae Cho¹

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 255-262, 2002, DOI:10.3970/cmes.2002.003.255

Abstract The temperature dependence of the plastic collapse of single-wall carbon nanotubes under axial compression has been studied with classical molecular dynamics simulations using Tersoff-Brenner potential for C-C interactions. At zero temperature, an (8,0) single-wall carbon nanotube under axial compression collapses by forming fins-like structure which remains within the elastic limit of the system, in agreement of previous molecular dynamics study. At finite temperatures, however, we find that temperature dependent fluctuations can activate the formation of sp3 bonds, in agreement with a recently proposed plastic collapse mechanism of the same nanotube with a generalized tight-binding molecular dynamics description. Furthermore, Stone-Wales defects… More >

Qiuren Ou^1,2,*, Peijun Ji², Jun Xiao¹, Ling Wu²

FDMP-Fluid Dynamics & Materials Processing, Vol.15, No.1, pp. 27-37, 2019, DOI:10.32604/fdmp.2019.04787

Abstract The properties of resin transfer molding (RTM) cyanate ester and its T800 grade carbon fiber composites were studied with the rheometer, differential scanning calorimetry (DSC), FT-IR, dynamic mechanical analyzer (DMA), thermal gravimetric analysis (TGA), mechanical property testing, and scanning electron microscopy (SEM). The results showed that the temperature of cyanate ester suitable for RTM process was 70℃. Curing process of the resin was 130℃/2 h+160℃/2 h+200℃/2 h+220℃/4 h. Glass transition temperature and heat decomposition temperature of the cured resin are 289℃ and 415℃, respectively. Mechanical properties of T800/RTM cyanate composites are 13.5% higher than that of T700/RTM cyanate composites and… More >

S. A. Mousavi¹, T. Yousefi², Z. Saghir³

FDMP-Fluid Dynamics & Materials Processing, Vol.13, No.4, pp. 213-220, 2017, DOI:10.3970/fdmp.2017.013.213

Abstract The main goal of this study was to investigate the thermal diffusion in ternary hydrocarbon mixtures composed of 1, 2, 3, 4 Tetrahydronaphtalene (THN)-Isobutylbenzene (IBB)-Dodecane (C12) with mass fractions of 80/10/10, 70/10/20, and 60/10/30 at mean temperature of 25 °C. Optical interferometry technique with Mach-Zehnder arrangement was used to conduct the experiments. The mixture was placed in a convectionless cell which was heated from above. The results for the mixture with mass fraction of 80/10/10 were in a good agreement with the corresponding benchmark values. Finally, the Soret coefficient for the other two mixtures have been proposed. More >