Molecular Dynamics Simulation Elementary Methods By Jm Haile Pdf

Multiscaling in Molecular and Continuum Mechanics: Interaction of Time and Size from Macro to Nano

This volume on multiscaling has been motivated by the advancement of nano-technology in the past four decades. In particular, nano-electronics has paved the way to show that the behavior of nano-size bodies are not only different from macro-size bodies but they do not obey the same physical laws. There appears to be a mesoscopic region which separates the laws of quantum physics and continuum mechanics. A gap has been left in the full range of scaling from macro to nano. Micro-manipulation can be made more effective if the atomic and molecular scale activities can be identified more precisely with the use specific objectives. In this respect, material science has already benefited by positioning and structuring of nanometer-scale particles to arrive at the desired macroscopic material properties. The idea has been implemented to tailor-make structural materials for the Boeing 787 to better accommodate non-uniform stress and strain at different locations of the aircraft. Explored are also the possibility of coaxing DNA-based organisms such as viruses to improve performance of batteries, solar cells, fabrics, paints and other kinds of materials. The potential of assembling bio-molecules to build electronic components is also in the planning. The manipulation of molecules and atoms has been regarded as a common base for both material and life science. Quantum and continuum mechanics are being applied side by side for exploring the behavior of small and large objects moving at fast and slow speed.

Molecular Dynamics Simulation

"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure "This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics "A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figures * Includes four complete FORTRAN codes

Molecular Dynamics Simulation Methods Revised