Molecular simulations on nanoconfined water molecule behaviors for nanoporous material applications

Nanoporous materials applications have been increasingly applied in energy and environmental fields. Nanoconfined water behaviors play important roles in the application of nanoporous materials and molecular simulation is an effective approach to investigate these roles. We reviewed the selected related works and the recent research progress of our group to understand what indeed we can learn from molecular simulations of nanoconfined water molecule behaviors and how these understandings could promote the nanoporous material applications. This review is organized into two parts. First, the understanding of nanoconfined water molecule behaviors in biology using molecular simulation sets up the performance benchmarks for designing nanoporous materials. Second, molecular simulation studies in carbon nanotubes reveal useful structure-property relationships of confined water molecules for the preparation and applications of carbon nanotube membranes in flux and selectivity. This review shows that roles of molecular simulation studies are to discover the key factor at the nanoscale which is usually ignored, and to provide an understanding that will break the conventional view of nanoporous material design and application. The difficulties in the present study are also discussed.