Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. In this book, we mainly discussed key issues of MD simulations and investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew,TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.

I was born in Nanjing, P. R. China in 1978. I received my bachelor degree in 2000 and my master degree in 2004 from department of chemical engineering at Nanjing University of Technology. In Aug. 2010, I received my Ph.D degree from department of chemistry at University of Nebraska-Lincoln, U.S.A. I am interested in classical molecular dynamics.