Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Particle dynamics. --- Multiscale modeling. --- System theory. --- Programming (Mathematics) --- Algorithms.

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Systems studied in environmental science, due to their structure and the heterogeneity of the entities composing them, often exhibit complex dynamics that can only be captured by hybrid modeling approaches. While several concurrent definitions of “hybrid modeling” can be found in the literature, it is defined here broadly as the approach consisting in coupling existing modelling paradigms to achieve a more accurate or efficient representation of systems. The need for hybrid models generally arises from the necessity to overcome the limitation of a single modeling technique in terms of structural flexibility, capabilities, or computational efficiency. This book brings together experts in the field of hybrid modelling to demonstrate how this approach can address the challenge of representing the complexity of natural systems. Chapters cover applied examples as well as modeling methodology.Systems studied in environmental science, due to their structure and the heterogeneity of the entities composing them, often exhibit complex dynamics that can only be captured by hybrid modeling approaches. While several concurrent definitions of “hybrid modeling” can be found in the literature, it is defined here broadly as the approach consisting in coupling existing modelling paradigms to achieve a more accurate or efficient representation of systems. The need for hybrid models generally arises from the necessity to overcome the limitation of a single modeling technique in terms of structural flexibility, capabilities, or computational efficiency. This book brings together experts in the field of hybrid modelling to demonstrate how this approach can address the challenge of representing the complexity of natural systems. Chapters cover applied examples as well as modeling methodology.

system dynamics --- Multiscale integration --- simulation --- Mixed model --- hierarchical structure --- Combined approach --- machine learning --- agent-based modelling --- paradigm shift --- network

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the meso-scale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).

Physics. --- Chemistry, Physical and theoretical. --- Computer simulation. --- Atoms. --- Magnetism. --- Magnetic materials. --- Numerical and Computational Physics, Simulation. --- Theoretical and Computational Chemistry. --- Atomic, Molecular, Optical and Plasma Physics. --- Biological and Medical Physics, Biophysics. --- Simulation and Modeling. --- Magnetism, Magnetic Materials. --- Multiscale modeling. --- Multi-scale modeling --- Multiscale models --- Mathematical models --- Multivariate analysis --- Chemistry. --- Mathematical physics --- Physics --- Electricity --- Magnetics --- Computer modeling --- Computer models --- Modeling, Computer --- Models, Computer --- Simulation, Computer --- Electromechanical analogies --- Simulation methods --- Model-integrated computing --- Physical sciences --- Biophysics. --- Biological physics. --- Materials --- Biological physics --- Biology --- Medical sciences --- Chemistry, Physical and theoretical --- Matter --- Stereochemistry --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry --- Natural philosophy --- Philosophy, Natural --- Dynamics --- Constitution