Multiscale modeling of complex molecular structure and dynamics with MBN explorer. (2017)

• Record Type: Book
• Further Information: Note: Ilia A. Solov'yov, Andrey V. Korol, Andrey V. Solov'yov.
• Authors: Solov'yov, Ilia A; Korol, Andrey V; Solov'yov, Andrey V
• Contents: Preface; Contents; Acronyms; 1 Introduction to Computational Meso-Bio-Nano (MBN) Science and MBN Explorer; 1.1 Meso-Bio-Nano Science: A Novel Field of Interdisciplinary Research; 1.1.1 Structure and Dynamics of MBN Systems; 1.1.2 Clustering, Self-organisation and Structure Formation in MBN Systems; 1.1.3 Novel Materials; 1.1.4 Novel Technologies; 1.1.5 Multiscale Nature of MBN Systems; 1.2 Computational Approaches in MBN Science; 1.2.1 Quantum Atomic and Nanoscales; 1.2.2 Classical Nano- and Mesoscales; 1.2.3 Monte Carlo Approach and Finite Element Method. 1.2.4 MBN Explorer -- A Universal Multiscale Approach1.3 Basics of MBN Explorer and MBN Studio; 1.3.1 MBN Explorer Main Features; 1.3.2 Areas of Application of MBN Explorer; 1.3.3 MBN Studio Main Features; 2 Theoretical Approaches for Multiscale Computer Simulations; 2.1 Hierarchy of Theoretical Methods and Their Limitations: ab initio Methods and Model Approaches; 2.2 Methods for Studying Dynamical Molecular Processes and Related Phenomena; 2.2.1 Newtonian Dynamics; 2.2.2 Relativistic Dynamics; 2.2.3 Rigid Body Dynamics; 2.2.4 Temperature Control; 2.3 Modeling Interatomic Interactions. 2.3.1 Pairwise Potentials2.3.2 Many-Body Potentials; 2.4 Studying Biomolecules: The Force Field Concept and Beyond; 2.4.1 Molecular Mechanics Force Field; 2.4.2 Rupture of Covalent Bonds; 2.4.3 Rupture of Valence Angles; 2.4.4 Rupture of Dihedral Interactions; 2.4.5 Formation of New Bonds; 2.4.6 Partial Charges Redistribution; 2.5 Multiscale Methods; 2.5.1 Kinetic Monte Carlo Method; 2.5.2 Simplifications of the KMC Method; 2.5.3 Particle Dynamics Model; 2.5.4 Irradiation Driven Molecular Dynamics; 2.6 Computational Aspects of Multi-particle Simulations; 2.6.1 Basic Interaction Approach. 2.6.2 Linked Cell Interaction Approach2.6.3 Boundary Conditions; 2.6.4 Calculation of Coulomb Interactions; 3 Computational Modelling of MBN Systems; 3.1 Introduction; 3.2 MBN Studio Toolkit; 3.2.1 Basic Structure of MBN Studio; 3.2.2 Visualisation of the Results; 3.2.3 Modeling MBN Systems; 3.3 Modeling of Crystalline Structures; 3.3.1 Specific Features of Crystalline Structures; 3.3.2 Simulation of Crystalline Structures with MBN Studio; 3.4 Modelling of Liquids; 3.4.1 Liquids in MBN Studio; 3.4.2 Analysing Simulations with MBN Studio; 3.5 Modelling of Gases. 3.6 Modelling of Material Interphases4 Atomic Clusters and Nanoparticles; 4.1 Introduction; 4.2 The Problem of Global Minimum; 4.2.1 Cluster Fusion Process; 4.2.2 Scenarios for Cluster Fusion Process; 4.2.3 Selection Criteria for Cluster Fusion Process; 4.3 Noble Gas Clusters; 4.3.1 Mass Spectra and Sequence of Magic Numbers; 4.3.2 Fusion of Global Energy Minimum Clusters; 4.3.3 Cluster Binding Energies; 4.3.4 Cluster Magic Numbers; 4.4 Metal Clusters; 4.4.1 Structure and Properties of Small Metal Clusters; 4.4.2 Accounting for Many-Body Interactions.
• Publisher Details: Cham, Switzerland : Springer
• Publication Date: 2017
• Extent: 1 online resource, color illustrations
• Subjects: 519.5/35; 530; Physics; Multiscale modeling; MATHEMATICS -- Applied; MATHEMATICS -- Probability & Statistics -- General; Multiscale modeling; Science -- Chemistry -- Physical & Theoretical; Science -- Molecular Physics; Science -- Life Sciences -- Biophysics; Computers -- Computer Simulation; Science -- Magnetism; Quantum & theoretical chemistry; Atomic & molecular physics; Biophysics; Computer modelling & simulation; Electricity, electromagnetism & magnetism; Chemistry; Computer simulation; Magnetism; Science -- Mathematical Physics; Mathematical physics; Electronic books
• Languages: English
• ISBNs: 9783319560878; 3319560875
• Related ISBNs: 9783319560854; 3319560859
• Notes: Note: Includes bibliographical references and index.; Note: Online resource; title from PDF title page (EBSCO, viewed June 5, 2017).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.