Molecular Simulations : Fundamentals and Practice

• Autore: Alavi Saman
• Pubblicazione: Newark : , : John Wiley & Sons, Incorporated, , 2020; ©2020
• Descrizione fisica: 1 online resource (345 pages)
• Disciplina: 541.22
• Soggetto topico: Molecular dynamics; Computational chemistry
• Nota di contenuto: Cover -- Title Page -- Copyright -- Contents -- Preface -- Chapter 1 Introduction – Studying Systems from Two Viewpoints -- Chapter 2 Classical Mechanics and Numerical Methods -- 2.1 Mechanics – The Study of Motion -- 2.2 Classical Newtonian Mechanics -- 2.3 Analytical Solutions of Newton's Equations and Phase Space -- 2.3.1 Motion of an Object Under Constant Gravitational Force -- 2.3.2 One‐Dimensional Harmonic Oscillator -- 2.3.3 Radial Force Functions in Three Dimensions -- 2.3.4 Motion Under the Influence of a Drag Force -- 2.4 Numerical Solution of Newton's Equations: The Euler Method -- 2.5 More Efficient Numerical Algorithms for Solving Newton's Equations -- 2.5.1 The Verlet Algorithm -- 2.5.2 The Leapfrog Algorithm -- 2.5.3 The Velocity Verlet Algorithm -- 2.5.4 Considerations for Numerical Solution of the Equations of Motion -- 2.6 Examples of Using Numerical Methods for Solving Newton's Equations of Motion -- 2.6.1 Motion Near the Earth's Surface Under Constant Gravitational Force -- 2.6.2 One‐Dimensional Harmonic Oscillator -- 2.7 Numerical Solution of the Equations of Motion for Many‐Atom Systems -- 2.8 The Lagrangian and Hamiltonian Formulations of Classical Mechanics -- Chapter 2 Appendices -- 2.A.1 Separation of Motion in Two‐Particle Systems with Radial Forces -- 2.A.2 Motion Under Spherically Symmetric Forces -- Chapter 3 Intra- and Intermolecular Potentials in Simulations -- 3.1 Introduction – Electrostatic Forces Between Atoms
• Sommario/riassunto: This book provides a comprehensive guide to molecular simulations, focusing on their theoretical foundations and practical applications. Covering topics such as classical mechanics, quantum mechanics, statistical mechanics, probability theory, and computational techniques, it delves into the methodologies used for simulating molecular and atomic interactions. The text discusses numerical algorithms, force fields, simulation dynamics, and applications in areas like thermodynamics, structural properties, and transport coefficients. Intended for researchers, students, and professionals in chemistry, physics, and materials science, the book aims to bridge the gap between fundamental principles and advanced simulation practices through detailed explanations and practical examples.
• Altri titoli varianti: Molecular Simulations
• Titolo autorizzato: Molecular Simulations
• ISBN: 3-527-69946-5; 3-527-69953-8; 3-527-69945-7
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9911019853303321
• Lo trovi qui: Univ. Federico II