Paper title:

Molecular simulation of water in carbon nanotubes

 

Journal:

Chem. Rev. 2008, 108, 5014?5034

 

Author/s:

Alessio Alexiadis and Stavros Kassinos

Computational Science Laboratory (UCY-CompSci), Department of Mechanical and Manufacturing Engineering, University of Cyprus

75 Kallipoleos St., P.O. Box 20537, 1678 Nicosia, Cyprus

 

 

Summary:

This review paper presents the ability of molecular dynamics (MD) to observe the phenomena of transporting water through carbon nanotubes (CNTs). It gives a brief introduction about MD and how it is used in water/CNT simulations.

The paper begins by reviewing concepts about MD, such as force fields and statistical ensembles. Afterwards, it describes the properties of CNTs. Moreover, since the authors focused on the simulations of water in CNTs, they also mentioned some common water models used for simulations.

After the necessary background for the simulations was established, the authors report about previous MD studies about water confined in CNTs and the results and observations of these studies with regards to different properties of water.

Moreover, the review paper also discusses about the modifications that could be done with CNTs in order to achieve target performance. These modifications include applying electric field to the CNTs as well as adding functional groups at the ends/openings of the CNTs.

 

Contribution and application:

This review paper gives a comprehensive background about MD and how it can be used to model the transport of water through CNTs. It is complete and very useful for understanding the basics of MD and simulations of water and CNT. It reviews different papers which can be used as references for further studies about the topic.

By: Hannah Ebro

hannah@gist.ac.kr