Multiscale Simulation Methods For Nanomaterials

This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.

This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are several different concurrent multiscale methods for bridging time and length scales applicable to mechanics at the nanoscale regime. The second half of the book presents a range of case studies from a varied selection of research groups focusing either on a the application of multiscale modeling to a specific nanomaterial, or novel analysis techniques aimed at exploring nanomechanics. Readers are also directed to helpful sites and other resources throughout the book where the simulation codes and methodologies discussed herein can be accessed. Emphasis on the practicality of the detailed techniques is especially felt in the latter half of the book, which is dedicated to specific examples to study nanomechanics and multiscale materials behavior. An instructive avenue for learning how to effectively apply these simulation tools to solve nanomechanics problems is to study previous endeavors. Therefore, each chapter is written by a unique team of experts who have used multiscale materials modeling to solve a practical nanomechanics problem. These chapters provide an extensive picture of the multiscale materials landscape from problem statement through the final results and outlook, providing readers with a roadmap for incorporating these techniques into their own research.

This volume covers the recent advances and research on the modeling and simulation of materials. The primary aim is to take the reader through the mathematical analysis to the theories of electricity and magnetism using multiscale modelling, covering a variety of numerical methods such as finite difference time domain (FDTD), finite element method (FEM) and method of moments. The book also introduces the multiscale Green’s function (GF) method for static and dynamic modelling and simulation results of modern advanced nanomaterials, particularly the two-dimensional (2D) materials. This book will be of interest to researchers and industry professionals working on advanced materials.

This volume develops multiscale and multiphysics simulation methods to understand nano- and bio-systems by overcoming the limitations of time- and length-scales. Here the key issue is to extend current computational simulation methods to be useful for providing microscopic understanding of complex experimental systems. This thesis discusses the multiscale simulation approaches in nanoscale metal-insulator-metal junction, molecular memory, ionic transport in zeolite systems, dynamics of biomolecules such as lipids, and model lung system. Based on the cases discussed here, the author suggests various systematic strategies to overcome the limitations in time- and length-scales of the traditional monoscale approaches.

This book presents the state-of-the-art in multiscale modeling and simulation techniques for composite materials and structures. It focuses on the structural and functional properties of engineering composites and the sustainable high performance of components and structures. The multiscale techniques can be also applied to nanocomposites which are important application areas in nanotechnology. There are few books available on this topic.

Since their discovery, carbon nanotubes have stirred an ever-growing interest among researchers due to their distinct physical properties. A number of experimental studies and computer simulation methods have led to a numerical estimate of their remarkable mechanical and electronic properties and has opened a possibility of their use in a variety of fields. The high cost of experimental studies and computational limitations of conventional single scale analyses of carbon nanotubes have further motivated researchers to explore multiscale techniques to understand of the physics of their behavior. In this thesis, we have discussed an analytical approach to formulate multi-scale boundary conditions for quasistatic atomistic simulations of these geometrically periodic nanostructures. The nanotubes are virtually divided into coarse and fine scale regions and atomistic simulation is used only in the fine scale region. In the periodic coarse scale region, we use Discrete Fourier Transform to yield a compact formulation, in terms of the discrete convolution operators, that represents the response behavior of the coarse scale domain upon the fine/coarse scale interface. This approach facilitates use of computer simulations for the fine scale, without the requirement to model the entire coarse scale domain thus holding potential to drastic savings in computational time up to several orders of magnitude. The robustness of the proposed multi-scale method is evident after comparison and verification of our results with bench-mark results from fully atomistic simulations under application of realistic boundary conditions.

Multiscale Simulations and Mechanics of Biological Materials A compilation of recent developments in multiscale simulation and computational biomaterials written by leading specialists in the field Presenting the latest developments in multiscale mechanics and multiscale simulations, and offering a unique viewpoint on multiscale modelling of biological materials, this book outlines the latest developments in computational biological materials from atomistic and molecular scale simulation on DNA, proteins, and nano-particles, to meoscale soft matter modelling of cells, and to macroscale soft tissue and blood vessel, and bone simulations. Traditionally, computational biomaterials researchers come from biological chemistry and biomedical engineering, so this is probably the first edited book to present work from these talented computational mechanics researchers. The book has been written to honor Professor Wing Liu of Northwestern University, USA, who has made pioneering contributions in multiscale simulation and computational biomaterial in specific simulation of drag delivery at atomistic and molecular scale and computational cardiovascular fluid mechanics via immersed finite element method. Key features: Offers a unique interdisciplinary approach to multiscale biomaterial modelling aimed at both accessible introductory and advanced levels Presents a breadth of computational approaches for modelling biological materials across multiple length scales (molecular to whole-tissue scale), including solid and fluid based approaches A companion website for supplementary materials plus links to contributors’ websites (www.wiley.com/go/li/multiscale)

Nanotechnology is a progressive research and development topic with large amounts of venture capital and government funding being invested worldwide. Nano mechanics, in particular, is the study and characterization of the mechanical behaviour of individual atoms, systems and structures in response to various types of forces and loading conditions. This text, written by respected researchers in the field, informs researchers and practitioners about the fundamental concepts in nano mechanics and materials, focusing on their modelling via multiple scale methods and techniques. The book systematically covers the theory behind multi-particle and nanoscale systems, introduces multiple scale methods, and finally looks at contemporary applications in nano-structured and bio-inspired materials.

The idea of theoretically predicting the useful properties of various materials using multiscale simulations has become popular in recent years. Of special interest are nanostructured, organic functional materials, which have a hierarchical structure and are considered materials of the future because of their flexibility and versatility. Their functional properties are inherited from the molecule that lies at the heart of the hierarchical structure. On the other hand, the properties of this functional molecule, in particular its absorption and emission spectra, strongly depend on its interactions with its molecular environment. Therefore, the multiscale simulations used to predict the properties of organic functional materials should be atomistic, that is, they should be based on classical and/or quantum methods that explicitly take into account the molecular structure and intermolecular interactions at the atomic level. This book, written by well-known specialists in theoretical chemistry, focuses on the basics of classical mechanics, quantum chemistry methods used for molecular disordered materials, classical methods of molecular simulations of disordered materials, vibronic interactions, and applications (presented as multiscale strategies for atomistic simulations of photonic materials). It has been edited by Professor Mikhail Alfimov, a renowned Russian scientist, a full member of the Russian Academy of Sciences, Russia, and the founder, first director, and now research supervisor of the Photochemistry Center of the Russian Academy of Science, Russia. Professor Alfimov’s main research interests are in the field of photochemistry and photophysics of molecular and supramolecular systems. The book is a great reference for advanced undergraduate- and graduate-level students of nanotechnology and molecular science and researchers in nano- and molecular science, nanotechnology, chemistry, and physical chemistry, especially those with an interest in functional materials.

Designing complex integrated circuits relies heavily on mathematical methods and calls for suitable simulation and optimization tools. The current design approach involves simulations and optimizations in different physical domains (device, circuit, thermal, electromagnetic) and in a range of electrical engineering disciplines (logic, timing, power, crosstalk, signal integrity, system functionality). COMSON was a Marie Curie Research Training Network created to meet these new scientific and training challenges by (a) developing new descriptive models that take these mutual dependencies into account, (b) combining these models with existing circuit descriptions in new simulation strategies and (c) developing new optimization techniques that will accommodate new designs. The book presents the main project results in the fields of PDAE modeling and simulation, model order reduction techniques and optimization, based on merging the know-how of three major European semiconductor companies with the combined expertise of university groups specialized in developing suitable mathematical models, numerical schemes and e-learning facilities. In addition, a common Demonstrator Platform for testing mathematical methods and approaches was created to assess whether they are capable of addressing the industry’s problems, and to educate young researchers by providing hands-on experience with state-of-the-art problems.