Molecular dynamics simulations of nanostructured tight rocks

Abstract

A clay nanopore model is developed using well tested force fields for water, carbon dioxide and portlandite. Transport properties of water and carbon dioxide confined witin a portlandite nanopore is adressed, where the diffusion as a function of distance to the nanopore surface is calculated. Binding energies of carbon dioxide to a alpha-quartz surface is calculated, as well as surface energies, using a reactive force field.