From Classical to Quantum Methods
- Perla Balbuena, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
- Jorge Seminario, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).
Features of this book:
• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD
• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
- Published: April 1999
- Imprint: ELSEVIER
- ISBN: 978-0-444-82910-8
This provides an account of the latest developments in quantum and classical moleculas dynamic techniques in some areas of engineering and acience. There are twenty-two chapters starting with descriptions of new algorithms, methods and techniques followed by a wide range of applications. These include complex fluids with anisotropic interactions, aqueous solutions, physical adsorbtion, chemical reactions at surfaces, Brownian mootion and solid state polymerisation. This is a well produced high quality book.
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