We present experimentally validated
molecular dynamics predictions
of the quasi-static yield and postyield behavior for a highly cross-linked
epoxy polymer under general stress states and for different temperatures.
In addition, a hierarchical multiscale model is presented where the
nanoscale simulations obtained from molecular dynamics were homogenized
to a continuum thermoplastic constitutive model for the epoxy that
can be used to describe the macroscopic behavior of the material.
Three major conclusions were achieved: (1) the yield surfaces generated
from the nanoscale model for different temperatures agree well with
the paraboloid yield criterion, supporting previous macroscopic experimental
observations; (2) rescaling of the entire yield surfaces to the quasi-static
case is possible by considering Argon’s theoretical predictions
for pure compression of the polymer at absolute zero temperature;
(3) nanoscale simulations can be used for an experimentally free calibration
of macroscopic continuum models, opening new avenues for the design
of materials and structures through multiscale simulations that provide
structure–property–performance relationships.
This paper presents a novel numerical procedure based on the combination of an edge-based smoothed finite element (ES-FEM) with a phantom-node method for 2D linear elastic fracture mechanics. In the standard phantom-node method, the cracks are formulated by adding phantom nodes, and the cracked element is replaced by two new superimposed elements. This approach is quite simple to implement into existing explicit finite element programs. The shape functions associated with discontinuous elements are similar to those of the standard finite elements, which leads to certain simplification with implementing in the existing codes. The phantom-node method allows modeling discontinuities at an arbitrary location in the mesh. The ES-FEM model owns a close-to-exact stiffness that is much softer than lower-order finite element methods (FEM). Taking advantage of both the ES-FEM and the phantom-node method, we introduce an edge-based strain smoothing technique for the phantom-node method. Numerical results show that the proposed method achieves high accuracy compared with the extended finite element method (XFEM) and other reference solutions.
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