Molecular dynamics

• We review recent progress in the computational study of graphene as an RO membrane. • We introduce graphene and current knowledge about its mass transport properties. • We examine six key mechanisms that govern salt rejection in graphene. • Molecular dynamics have played a dominant role in the stu

Imaginary amorphous silica membranes were prepared on a computer and gas permeation simulations were conducted using a dual control plane non-equilibrium molecular dynamics (DCP-NEMD) method. The Melt-Quench technique was employed to prepare various types of imaginary amorphous silica membranes whic