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Continuum modeling using the Lennard-Jones potential has been shown to provide a good estimation for the interaction energy between regular-shaped homogeneous molecules comprising the same type of atoms. However, this method may not be accurate for heterogeneous molecules, which are made up of more than one chemical element. The traditional method to deal with this involves approximating the molecule via multiple surfaces in a piecemeal fashion. While this approach works well for small sized molecules, calculations become intensive for large sized molecules as a large number of sums from multiple surface interactions are involved. To address this issue, we propose a new model that approximates a heterogeneous molecule with a single surface or volume, where attractive and repulsive constants (A and B) in the Lennard-Jones potential are replaced by functions A(r) and B(r), which depend on the parameterization of the surface r. We comment that this technique is suitable for regular-shaped nanostructures where their heterogeneity can be modeled by surface (or volume) parameterization. Validation of the new approach is carried out via two problems, namely, carbon nanotube–methane and carbon nanotube–coronene interactions. For coronene and methane, which are assumed to be radially symmetric, we propose A(r) and B(r) to be sigmoidal functions for which the interaction strength decreases from the inner region of the carbon atoms toward the outer region of the hydrogen atoms. Our results for both cases show that using the sigmoidal profiles for A(r) and B(r) gives rise to interaction energies that are in better agreement with those obtained from molecular dynamics studies compared to results using constant A and B. The new approach provides a significant improvement to the current continuum modeling using the Lennard-Jones potential.

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SUMMARYAnisotropic diffusion phenomenon in fluids is simulated using smoothed particle hydrodynamics (SPH). A new SPH approximation for diffusion operator, named anisotropic SPH approximation for anisotropic diffusion (ASPHAD), is derived. Basic idea of the derivation is that anisotropic diffusion operator is first approximated by an integral in a coordinate system in which it is isotropic. The coordinate transformation is a combination of a coordinate rotation and a scaling in accordance with diffusion tensor. Then, inverse coordinate transformation and particle discretization are applied to the integral to achieve ASPHAD. Noting that weight function used in the integral approximation has anisotropic smoothing length, which becomes isotropic under the inverse transformation. ASPHAD is general and unique for both isotropic and anisotropic diffusions with either constant or variable diffusing coefficients. ASPHAD was numerically examined in some cases of isotropic and anisotropic diffusions of a contaminant in fluid, and the simulation results are very consistent with corresponding analytical solutions.