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An analytical molecular mechanics model for the elastic properties of crystalline polyethylene
(2012)
We present an analytical model to relate the elastic properties of crystalline polyethylene based on a molecular mechanics approach. Along the polymer chains direction, the united-atom (UA) CH2-CH2 bond stretching, angle bending potentials are replaced with equivalent Euler-Bernoulli beams. Between any two polymer chains, the explicit formulae are derived for the van der Waals interaction represented by the linear springs of different stiffness. Then, the nine independent elastic constants are evaluated systematically using the formulae. The analytical model is finally validated by present united-atom molecular dynamics (MD) simulations and against available all-atom molecular dynamics results in the literature. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials.
Explicit solutions for the cohesive energy between carbon nanotubes, graphene and substrates are obtained through continuum modeling of the van der Waals interaction between them. The dependence of the cohesive energy on their size, spacing and crossing angles is analyzed. Checking against full atom molecular dynamics calculations and available experimental results shows that the continuum solution has high accuracy. The equilibrium distances between the nanotubes, graphene and substrates with minimum cohesive energy are also provided explicitly. The obtained analytical solution should be of great help for understanding the interaction between the nanostructures and substrates, and designing composites and nanoelectromechanical systems.