An integrated fractional partial differential equation and molecular dynamics model of anomalously diffusive transport in heterogeneous nano-pore structures

We develop an integrated fractional partial differential equation and molecular dynamics upscaling modeling of anomalously diffusive transport in heterogeneous nano-pore structures, which has a significantly improved computational efficiency and memory requirement over the molecular dynamics simulation. Representative applications demonstrate the usage of the new model, which takes the model a few hours on a laptop that would otherwise require a molecular dynamics simulation in the matter of at least 100 years of CPU time on a parallel computer.