Molecular dynamics and structural phase transition in C60nanowhiskers

Molecular-dynamics simulation of the structural phase transition in Rb2CaCl4.

Dynamics of the magneto structural phase transition in

Molecular Dynamics Simulations of Phase Transition in AgNO3

Structural phase transition in AgN03 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron-gas formalism extended to molecular ionic crystals. AgN03 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the N03 ions and displacements of...

Shock induced phase transition of water: Molecular dynamics investigation

Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study

Calum R. I. Chisholm,1 Yun Hee Jang,2 Sossina M. Haile,1 and William A. Goddard III2,* 1Department of Materials Science, California Institute of Technology, Pasadena, California 91125, USA 2Materials and Process Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, California 91125, USA Received 14 July 2004; revised manuscript received 21 January 2005; pu...