Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws

• Main Authors: Maximilian Ries, Gunnar Possart, Paul Steinmann, Sebastian Pfaller
• Format: Article
• Language: English
• Published: MDPI AG 2019-11-01
• Series: Polymers
• Subjects: molecular dynamics; simulation of polymers; mechanical properties of polymers; material characterization
• Online Access: https://www.mdpi.com/2073-4360/11/11/1824

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.