Abstract
In this contribution, we present a characterization methodology to obtain pseudo experimental deformation data from CG MD simulations of polymers as an inevitable prerequisite to choose and calibrate continuum mechanical constitutive laws. Without restriction of generality, we employ a well established CG model of atactic polystyrene as exemplary model system and simulate its mechanical behavior under various uniaxial tension and compression load cases. To demonstrate the applicability of the obtained data, we exemplarily calibrate a viscoelastic continuum mechanical constitutive law. We conclude our contribution by a thorough discussion of the findings obtained in the numerical pseudo experiments and give an outline of subsequent research activities. Thus, this work contributes to the field of multiscale simulation methods and adds a specific application to the body of knowledge of CG MD simulations.
Highlights
Introduction and OutlineIn contrast to continuum mechanics, particle-based simulation techniques provide insight into the processes taking place at the level of atoms or molecules
We choose to prescribe the deformation and evaluate the corresponding stress response which is denoted as a strain controlled set up. To embed this uniaxial deformation into the usual nonlinear continuum mechanics framework, we describe the physical body under consideration by means of the material configuration Ω0 and the spatial configuration Ωt the body occupies during the course of time for t > t0, cf
In order to investigate the directional dependency of the mechanical behavior of PS, time periodic uniaxial deformation tests are performed independently in e x, ey - and ez -direction with a maximum strain amplitude of Eia = 4 %
Summary
In contrast to continuum mechanics, particle-based simulation techniques provide insight into the processes taking place at the level of atoms or molecules. This knowledge is an important precondition for reliable separations into regions of fine and coarse resolution, which must be based on quantitative measures for the applicability of coarsening In this contribution, we present a characterization methodology inspired from a continuum mechanical point of view [12] to investigate the material behavior at the atomistic level thoroughly. We present a characterization methodology inspired from a continuum mechanical point of view [12] to investigate the material behavior at the atomistic level thoroughly As sketched, this characterization procedure (b) plays an important, twofold role in concurrent multiscale modeling (d): Firstly, it provides the profound data base to derive continuum mechanical constitutive laws (c) from atomistic material descriptions (a) whenever, as described above, a direct analytical link between e.g., particle interactions and associated macroscopic quantities is not available. We give conclusions and an outlook to further developments and possible applications
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