Multiscale Modeling of Multiphase Polymers
Lawrimore, William Brantley
AdvisorHorstemeyer, Mark F.
CommitteeChandler, Mei Q.
Stone, Tonya W.
Accurately simulating material systems in a virtual environment requires the synthesis and utilization of all relevant information regarding performance mechanisms for the material occurring over a range of length and time scales. Multiscale modeling is the basis for the Integrated Computational Materials Engineering (ICME) Paradigm and is a powerful tool for accurate material simulations. However, while ICME has experienced adoption among those in the metals community, it has not gained traction in polymer research. This thesis seeks establish a hierarchical multiscale modeling methodology for simulating polymers containing secondary phases. The investigation laid out in the chapters below uses mesoscopic Finite Element Analysis (FEA) as a foundation to build a multiscale modeling methodology for polymer material systems. At the mesoscale a Design of Experiments (DOE) parametric study utilizing FEA of polymers containing defects compared the relative impacts of a selection of parameters on damage growth and coalescence in polymers. Of the parameters considered, the applied stress state proved to be the most crucial parameter affecting damage growth and coalescence. At the macroscale, the significant influence of the applied stress state on damage growth and coalescence in polymers (upscaled from the mesoscale) motivated an expansion of the Bouvard Internal State Variable (ISV) (Bouvard et al. 2013) polymer model stress state sensitivity. Deviatoric stress invariants were utilized to modify the Bouvard ISV model to account for asymmetry in polymer mechanical performance across different stress states (tension, compression, torsion). Lastly, this work implements a hierarchical multiscale modeling methodology to examine parametric effects of heterogeneities on Polymer/Clay Nanocomposite’s (PCNs) mechanical performance under uncertainty. A Virtual Composite Structure Generator (VCSG) built three-dimensional periodic Representative Volume Elements (RVEs) coupled to the Bouvard ISV model and a Cohesive Zone Model (CZM) which featured a Traction-Separation (T-S) rule calibrated to results upscaled from Molecular Dynamics (MD) simulations. A DOE parametric examination utilized the RVEs to determine the relative effects of a selection of parameters on the mechanical performance of PCNs. DOE results determined that nanoclay particle orientation was the most influential parameter affecting PCN elastic modulus while intercalated interlamellar gallery strength had the greatest influence on PCN yield stress