Date of Award
1-1-2025
Document Type
Dissertation
Degree Name
Ph.D. in Engineering Science
First Advisor
Shan Jiang
Second Advisor
Arunachalam Rajendran
Third Advisor
Tyrus McCarty
School
University of Mississippi
Relational Format
dissertation/thesis
Abstract
Polymer mineral nanocomposites offer revolutionary performance enhancements in aerospace, automotive and defense under extreme loading, yet their design is hindered by multi scale phenomena, from atomic level interface effects to macroscopic behavior. Because critical nanoscale physics cannot be directly measured, advanced computational modeling is essential for informed material design.
This dissertation introduces a hierarchical multiscale computational framework that “bottom-up” links atomistic, mesoscale, and continuum scales to predict the behavior of polymers, minerals, metals, and their composites under varied loading conditions. The investigation was initiated at the atomistic level, where key force fields were validated against experimental benchmarks using classical molecular dynamics simulations, quantitatively characterizing the thermo-mechanical properties of the emergent polymer-mineral interphase. The pronounced crystallographic anisotropy in the shock response of quartz was then elucidated using non-equilibrium MD and equilibrium MD via the multiscale shock technique, through which orientation-dependent deformation mechanisms, amorphization, and Hugoniot loci were revealed, elucidating the anisotropic shock response and energy dissipation mechanisms within the mineral reinforcement. At the mesoscale, a coarse-graining framework was developed and validated for polymer and crystal. Thermodynamic properties were successfully reproduced with significant gains in computational efficiency, enabling the study of larger systems and longer timescales, while challenges in preserving mechanical fidelity for complex systems were also highlighted. Finally, at the continuum level, plate impact phenomena were simulated using finite element analysis. The finite element method is utilized to study the effect of layering sequence in ceramic-polymer-metal composites for energy absorption and stress mitigation by implementing an advanced polymer constitutive model into the commercial software Abaqus/Explicit via a user-defined subroutine. The artificial neural network-based model was developed to enhance accuracy and to bridge the gap between atomistic simulations and continuum models. The material point method is employed to perform high-fidelity simulations of large deformation, impact, and dynamic failure phenomena.
The primary contribution is the successful demonstration of a complete, end-to-end computational workflow that connects fundamental physics to engineering-scale performance and across disparate length and time scales. This validated framework moves beyond empirical methods, establishing a predictive, materials-by-design capability for the development of next-generation composites with tailored performance under various conditions.
Recommended Citation
Zhang, Huadian, "Hierarchical Multiscale Modeling of Polymer and Mineral Interactions in Nanocomposite Applications" (2025). Electronic Theses and Dissertations. 3413.
https://egrove.olemiss.edu/etd/3413