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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.
Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size of 4 nm × 15 nm) under the shear strain. Our studies show that the thermal conductivity of GNRs is not sensitive to the shear strain, and the thermal conductivity decreases only 12–16% before the pristine structure is broken. Furthermore, the phonon frequency and the change of the micro-structure of GNRs, such as band angel and bond length, are analyzed to explore the tendency of thermal conductivity. The results show that the main influence of shear strain is on the in-plane phonon density of states (PDOS), whose G band (higher frequency peaks) moved to the low frequency, thus the thermal conductivity is decreased. The unique thermal properties of GNRs under shear strains suggest their great potentials for graphene nanodevices and great potentials in the thermal managements and thermoelectric applications.