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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.
The application of a recent method using formal power series is proposed. It is based on a new representation for solutions of Sturm-Liouville equations. This method is used to calculate the transmittance and reflectance coefficients of finite inhomogeneous layers with high accuracy and efficiency. Tailoring the refraction index profile defining the inhomogeneous media it is possible to develop very important applications such as optical filters. A number of profiles were evaluated and then some of them selected in order to perform an improvement of their characteristics via the modification of their profiles.