This book elucidates the ever-growing applications of molecular dynamics simulations to overcome a broad spectrum of scientific and engineering obstacles. It examines the fast advancement of molecular dynamics simulations in several fields of science and technology like energy research, nanotechnology, and biology, because of the developments of novel dynamics theories and the exceptional power of contemporary computers. This book highlights a basic description of underlying theories of molecular dynamics simulations and presents an all-inclusive coverage of molecular dynamics simulations in energy and nanotechnology which includes latest developments of this theory, diffusion and dissociation of gas and liquid molecules on metal, silicon, or metal organic frameworks, description of nuclear structures, etc.