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To gain an understanding of the transport and thermodynamic behavior of the highly non-ideal mixture methanol + cyclohexane, three complementary approaches, i.e. experiment, molecular simulation and predictive equations, are employed. The temperature and composition dependence of different diffusion coefficients is studied around the miscibility gap at ambient pressure. On the one hand Fick diffusion coefficients are measured experimentally by interferometric probing and on the other hand Maxwell-Stefan diffusion coefficients and intradiffusion coefficients are sampled by equilibrium molecular dynamics simulation at five temperatures below the upper critical temperature of ∼319 K. The spinodal curve is determined from extrapolation of the experimental Fick diffusion coefficient data and compared to predictions from excess Gibbs energy models. It is found that these models are not capable to correctly describe the activity coefficients over the whole composition range of the studied mixture. Thus, different parameter sets for a modified Wilson model are used for calculations of the thermodynamic factor, which is needed to transform Maxwell-Stefan into Fick diffusion coefficients and vice versa. Further, predictive equations for the Maxwell-Stefan diffusion coefficient, which are based on intradiffusion coefficients, are compared to simulation results. Using different approaches provides a clearer understanding of the relations between kinetic and thermodynamic properties contributing to the diffusion behavior of partially miscible mixtures.

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The vibration analysis, based on the Donnell thin shell theory, of single-walled carbon nanotubes (SWCNTs) has been investigated. The wave propagation approach in standard eigenvalue form has been employed in order to derive the characteristic frequency equation describing the natural frequencies of vibration in SWCNTs. The complex exponential functions, with the axial modal numbers that depend on the boundary conditions stated at edges of a carbon nanotube, have been used to compute the axial modal dependence. In our new investigations, the vibration frequency spectra are obtained and calculated for various physical parameters like length-to-diameter ratios for armchair and zigzag SWCNTs for different modes and in-plane rigidity and mass density per unit lateral area for armchair and zigzag SWCNTs on the vibration frequencies. The computer software MATLAB is used in order to compute these frequencies of the SWCNTs. The results obtained from wave propagation method are found to be in satisfactory agreement with that obtained through the previously known numerical molecular dynamics simulations.

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