A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers

作者：Vu Bac N; Bessa M A; Rabczuk Timon^*; Liu Wing Kam

来源：Macromolecules, 2015, 48(18): 6713-6723.

DOI：10.1021/acs.macromol.5b01236

• Absolute zero temperature
• Cross-linked epoxies
• Hierarchical multi-scale modeling
• Macroscopic behaviors
• Multi-scale Modeling
• Multi-scale simulation
• Nano-scale modeling
• Nano-scale simulations

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.

• 出版日期2015-9-22
• 单位西北大学