Among the various phenomena that influence calcium-based composite materials, the interfacial interaction between the solid phases, the carbon reinforcing structure, and any surrounding liquid is the most important. Behaviors at the reinforcing structure–solid phase interface and reinforcing structure–liquid phase interface are highly dependent upon the local molecular arrangement and dynamics (i.e., interaction energy and molecular diffusion). They must be accurately characterized in order to provide a fundamental understanding of the complex, interfacial interactions and interface load-transfer mechanisms that can, in turn, provide the building blocks for models of macroscopic constitutive behavior.

Our group utilizes molecular dynamics modeling under equilibrium and non-equilibrium conditions to understand interfacial molecular structure and dynamics at reinforcing structure–solid matrix phase–liquid phase interfaces that control reinforcement mechanisms and how they relate to interfacial mechanical behavior.