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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.
In this paper, we present an open-source code for the first-order and higher-order nonlocal operator method (NOM) including a detailed description of the implementation. The NOM is based on so-called support, dual-support, nonlocal operators, and an operate energy functional ensuring stability. The nonlocal operator is a generalization of the conventional differential operators. Combined with the method of weighed residuals and variational principles, NOM establishes the residual and tangent stiffness matrix of operate energy functional through some simple matrix without the need of shape functions as in other classical computational methods such as FEM. NOM only requires the definition of the energy drastically simplifying its implementation. The implementation in this paper is focused on linear elastic solids for sake of conciseness through the NOM can handle more complex nonlinear problems. The NOM can be very flexible and efficient to solve partial differential equations (PDEs), it’s also quite easy for readers to use the NOM and extend it to solve other complicated physical phenomena described by one or a set of PDEs. Finally, we present some classical benchmark problems including the classical cantilever beam and plate-with-a-hole problem, and we also make an extension of this method to solve complicated problems including phase-field fracture modeling and gradient elasticity material.
In this study, we propose a nonlocal operator method (NOM) for the dynamic analysis of (thin) Kirchhoff plates. The nonlocal Hessian operator is derived based on a second-order Taylor series expansion. The NOM does not require any shape functions and associated derivatives as ’classical’ approaches such as FEM, drastically facilitating the implementation. Furthermore, NOM is higher order continuous, which is exploited for thin plate analysis that requires C1 continuity. The nonlocal dynamic governing formulation and operator energy functional for Kirchhoff plates are derived from a variational principle. The Verlet-velocity algorithm is used for the time discretization. After confirming the accuracy of the nonlocal Hessian operator, several numerical examples are simulated by the nonlocal dynamic Kirchhoff plate formulation.