TY - CHAP A1 - Takashi Tokumasu ED1 - Lichang Wang Y1 - 2012-04-05 PY - 2012 T1 - Molecular Simulation of Dissociation Phenomena of Gas Molecule on Metal Surface N2 - Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures BT - Molecular Dynamics SP - Ch. 15 UR - https://doi.org/10.5772/35616 DO - 10.5772/35616 SN - PB - IntechOpen CY - Rijeka Y2 - 2021-09-22 ER -