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Molecular Dynamics Simulation Of Nanostructured Materials
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Book Synopsis Molecular Dynamics Simulation of Nanostructured Materials by : Snehanshu Pal
Download or read book Molecular Dynamics Simulation of Nanostructured Materials written by Snehanshu Pal and published by CRC Press. This book was released on 2020-04-28 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.
Book Synopsis Molecular Dynamics of Nanostructures and Nanoionics by : Junko Habasaki
Download or read book Molecular Dynamics of Nanostructures and Nanoionics written by Junko Habasaki and published by CRC Press. This book was released on 2020-11-30 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanostructured materials with multiple components and complex structures are the current focus of research and are expected to develop further for material designs in many applications in electrochemical, colloidal, medical, pharmaceutical, and several other fields. This book discusses complex nanostructured systems exemplified by nanoporous silicates, spontaneously formed gels from silica-nanocolloidal solutions, and related systems, and examines them using molecular dynamics simulations. Nanoporous materials, nanocolloidal systems, and gels are useful in many applications and can be used in electric devices and storage, and for gas, ion, and drug delivery. The book gives an overview of the history, current status, and frontiers of the field. It also discusses the fundamental aspects related to the common behaviors of some of these systems and common analytical methods to treat them.
Book Synopsis Molecular Dynamics Simulation by : Kun Zhou
Download or read book Molecular Dynamics Simulation written by Kun Zhou and published by Academic Press. This book was released on 2022-02-10 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches. The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented. The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance. Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems
Book Synopsis Nanomaterials: Design and Simulation by : Perla Balbuena
Download or read book Nanomaterials: Design and Simulation written by Perla Balbuena and published by Elsevier. This book was released on 2006-11-02 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally. * Provides an overview of approaches that have been developed for designing nano-structured or molecularly-structured materials. * This volume covers several aspects of the simulation and design of nanomaterials analyzed by a selected group of active researchers in the field. * Looks at how the advancement of computational tools have enabled nanoscopic prediction of physical and chemical properties
Book Synopsis Computational Materials: Modeling and Simulation of Nanostructured Materials and Systems by : Thomas S. Gates
Download or read book Computational Materials: Modeling and Simulation of Nanostructured Materials and Systems written by Thomas S. Gates and published by . This book was released on 2003 with total page 24 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs by : Sumit Sharma
Download or read book Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs written by Sumit Sharma and published by Elsevier. This book was released on 2019-08-09 with total page 365 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems
Book Synopsis Molecular Dynamics by : Lichang Wang
Download or read book Molecular Dynamics written by Lichang Wang and published by BoD – Books on Demand. This book was released on 2012-04-05 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures
Book Synopsis Multiscale Simulation Methods for Nanomaterials by : Richard B. Ross
Download or read book Multiscale Simulation Methods for Nanomaterials written by Richard B. Ross and published by John Wiley & Sons. This book was released on 2008-02-04 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Simulations in Nanobiotechnology by : Kilho Eom
Download or read book Simulations in Nanobiotechnology written by Kilho Eom and published by CRC Press. This book was released on 2011-10-19 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Until the late 20th century, computational studies of biomolecules and nanomaterials had considered the two subjects separately. A thorough presentation of state-of-the-art simulations for studying the nanoscale behavior of materials, Simulations in Nanobiotechnology discusses computational simulations of biomolecules and nanomaterials together. The book gives readers insight into not only the fundamentals of simulation-based characterizations in nanobiotechnology, but also in how to approach new and interesting problems in nanobiotechnology using basic theoretical and computational frameworks. Presenting the simulation-based nanoscale characterizations in biological science, Part 1: Describes recent efforts in MD simulation-based characterization and CG modeling of DNA and protein transport dynamics in the nanopore and nanochannel Presents recent advances made in continuum mechanics-based modeling of membrane proteins Summarizes theoretical frameworks along with atomistic simulations in single-molecule mechanics Provides the computational simulation-based mechanical characterization of protein materials Discussing advances in modeling techniques and their applications, Part 2: Describes advances in nature-inspired material design; atomistic simulation-based characterization of nanoparticles’ optical properties; and nanoparticle-based applications in therapeutics Overviews of the recent advances made in experiment and simulation-based characterizations of nanoscale adhesive properties Suggests theoretical frameworks with experimental efforts in the development of nanoresonators for future nanoscale device designs Delineates advances in theoretical and computational methods for understanding the mechanical behavior of a graphene monolayer The development of experimental apparatuses has paved the way to observing physics at the nanoscale and opened a new avenue in the fundamental understanding of the physics of various objects such as biological materials and nanomaterials. With expert contributors from around the world, this book addresses topics such as the molecular dynamics of protein translocation, coarse-grained modeling of CNT-DNA interactions, multi-scale modeling of nanowire resonator sensors, and the molecular dynamics simulation of protein mechanics. It demonstrates the broad application of models and simulations that require the use of principles from multiple academic disciplines.
Book Synopsis Trends in Nanoscale Mechanics by : Vasyl Michael Harik
Download or read book Trends in Nanoscale Mechanics written by Vasyl Michael Harik and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 233 pages. Available in PDF, EPUB and Kindle. Book excerpt: An outstanding feature of this book is a collection of state-of-the-art reviews written by leading researchers in the nanomechanics of carbon nanotubes, nanocrystalline materials, biomechanics and polymer nanocomposites. The structure and properties of carbon nanotubes, polycrystalline metals, and coatings are discussed in great details. The book is an exceptional resource on multi-scale modelling of metals, nanocomposites, MEMS materials and biomedical applications. An extensive bibliography concerning all these topics is included. Highlights on bio-materials, MEMS, and the latest multi-scale methods (e.g., molecular dynamics and Monte Carlo) are presented. Numerous illustrations of inter-atomic potentials, nanotube deformation and fracture, grain rotation and growth in solids, ceramic coating structures, blood flows and cell adhesion are discussed. This book provides a comprehensive review of latest developments in the analysis of mechanical phenomena in nanotechnology and bio-nanotechnology.
Book Synopsis Nanostructured Polymer Blends by : Oluranti Sadiku-Agboola
Download or read book Nanostructured Polymer Blends written by Oluranti Sadiku-Agboola and published by Elsevier Inc. Chapters. This book was released on 2013-11-28 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years there has been a great deal of research on the subject of nanostructured materials. Structure across a range of length scales has been of particular interest. Theoretical modeling of nanostructured formation in polymer blends has gained considerable momentum due to the increased interest in nanostructures, such as nanoparticles, nanotubes, nanopores, and so on. Polymers show universal behavior on long length and time scales. Usually, the size of an ideal polymer is calculated from the freely jointed polymer chain model. The solubility and interaction parameters in nanostructured polymer blends are reviewed. Several computer simulation models for predicting mechanical, electrical, and thermal properties of semicrystalline polymer and nanostructured polymer blends are discussed. Modeling of polymer in solution and the morphological control of nanostructured blends are also reviewed. Further development of nanostructured polymer blends depends on the fundamental understanding of their hierarchical structure and behavior, which requires multiscale modeling and simulation to provide various lengths and time scales. Atomistic-based simulation such as molecular dynamics, Monte Carlo, and molecular mechanics are addressed for the multiscale modeling of nanostructured polymer blends for material design. A mathematical model based on the Cahn–Hilliard nonlinear theory of phase separation is also discussed.
Book Synopsis Computational Modelling of Nanomaterials by : Panagiotis Grammatikopoulos
Download or read book Computational Modelling of Nanomaterials written by Panagiotis Grammatikopoulos and published by Elsevier. This book was released on 2020-09-30 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials
Book Synopsis Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer by : Ilia A. Solov’yov
Download or read book Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer written by Ilia A. Solov’yov and published by Springer. This book was released on 2017-05-16 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 mesoscale. 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).
Book Synopsis Mechanical Properties of Nanostructured Materials by : Abdolhossein Fereidoon
Download or read book Mechanical Properties of Nanostructured Materials written by Abdolhossein Fereidoon and published by Xlibris Corporation. This book was released on 2016-09-26 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nowadays, with the improved abilities of computers, molecular modeling has become a powerful technique in computational chemistry with ever-increasing practical interests. At the moment, using effective algorithms along with powerful processors enables us to simulate systems, including thousands of atoms up to several microseconds. However, finding a balance between the computational costs and reliable results still remains a challenge. Two general approaches help us to reveal the behavior of these systems: quantum chemical calculations and molecular mechanics calculations. Quantum mechanics deals with physical phenomena as well as atoms behavior during chemical bonding and falls in the category of modern physics. In this book, two of the most practical quantum mechanics approaches are investigated: density functional theory (DFT) and density-functional tight-binding (DFTB).
Book Synopsis Molecular Modelling and Synthesis of Nanomaterials by : Ihsan Boustani
Download or read book Molecular Modelling and Synthesis of Nanomaterials written by Ihsan Boustani and published by Springer Nature. This book was released on 2020-07-14 with total page 598 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents nanomaterials as predicted by computational modelling and numerical simulation tools, and confirmed by modern experimental techniques. It begins by summarizing basic theoretical methods, then giving both a theoretical and experimental treatment of how alkali metal clusters develop into nanostructures, as influenced by the cluster's "magic number" of atoms. The book continues with a discussion of atomic clusters and nanostructures, focusing primarily on boron and carbon, exploring, in detail, the one-, two-, and three-dimensional structures of boron and carbon, and describing their myriad potential applications in nanotechnology, from nanocoating and nanosensing to nanobatteries with high borophene capacity. The broad discussion of computational modelling as well as the specific applications to boron and carbon, make this book an essential reference resource for materials scientists in this field of research.
Book Synopsis Atomic-Scale Modeling of Nanosystems and Nanostructured Materials by : Carlo Massobrio
Download or read book Atomic-Scale Modeling of Nanosystems and Nanostructured Materials written by Carlo Massobrio and published by Springer Science & Business Media. This book was released on 2010-02-05 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers a variety of applications of modern atomic-scale modeling of materials in the area of nanoscience and nanostructured systems. By highlighting the most recent achievements obtained within a single institute, at the forefront of material science studies, the authors are able to provide a thorough description of properties at the nanoscale. The areas covered are structural determination, electronic excitation behaviors, clusters on surface morphology, spintronics and disordered materials. For each application, the basics of methodology are provided, allowing for a sound presentation of approaches such as density functional theory (of ground and excited states), electronic transport and molecular dynamics in its classical and first-principles forms. The book is a timely collection of theoretical nanoscience contributions fully in line with current experimental advances.
Book Synopsis NanoBioMaterials by : Bhupinder Singh
Download or read book NanoBioMaterials written by Bhupinder Singh and published by CRC Press. This book was released on 2018-06-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present book volume presents a holistic view of the aspects of nanobiomaterials incl. their stellar merits and limitations, applications in diverse fields, their futuristic promise in the fields of biomedical science and drug delivery. The federal & regulatory issues on the usage of nanobiomaterials have been assigned due consideration.
