Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation.

Modeling the complex chemical phenomena resulting from multiple active species and long-chain polymers is limited by uncertainties in the reaction rate parameters, which increase rapidly with the number of active species and/or reaction pathways. Reactive molecular dynamics simulations have the potential to help obtain in-depth information on the chemical reactions that occur between the polymer (e.g.

Modeling high-temperature diffusion of gases in micro and mesoporous amorphous carbon.

In this work, we study diffusion of gases in porous amorphous carbon at high temperatures using equilibrium molecular dynamics simulations. Microporous and mesoporous carbon structures are computationally generated using liquid quench method and reactive force fields. Motivated by the need to understand high temperature diffusivity of light weight gases like H2, O2, H2O, and CO in amorphous carbon, we investigate the diffusion behavior as function of two important parameters: (a) the pore size and (b) the concentration of diffusing gases.