Linking Theoretical and Simulation Approaches to Study Fluids in Nanoporous Media: Classical Molecular Dynamics and Density Functional Theory

Mariia Vaganova, Irina Nesterova, Yuriy Kanygin +2

We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It…