J. M. Haile - Böcker

"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

Thermodynamics: Fundamentals and Applications is a 2005 text for a first graduate course in Chemical Engineering. The focus is on macroscopic thermodynamics; discussions of modeling and molecular situations are integrated throughout. Underpinning this text is the knowledge that while thermodynamics describes natural phenomena, those descriptions are the products of creative, systematic minds. Nature unfolds without reference to human concepts of energy, entropy, or fugacity. Natural complexity can be organized and studied by thermodynamics methodology. The power of thermodynamics can be used to advantage if the fundamentals are understood. This text's emphasis is on fundamentals rather than modeling. Knowledge of the basics will enhance the ability to combine them with models when applying thermodynamics to practical situations. While the goal of an engineering education is to teach effective problem solving, this text never forgets the delight of discovery, the satisfaction of grasping intricate concepts, and the stimulation of the scholarly atmosphere.