Advances In Molecular Dynamics Simulations Research

Author : Steffen Köhler
Publisher : Nova Science Publishers
Page : 208 pages
File Size : 43,6 Mb
Release : 2021-05-18
Category : Science
ISBN : 1536197343

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Advances in Molecular Dynamics Simulations Research by Steffen Köhler Pdf

"This work presents three chapters, each of which detail a recent advancement in the field of molecular dynamics simulations research. Chapter One describes the molecular dynamics method to simulate the transport processes in nanofluids and the molecular dynamics simulation of transport processes in confined conditions and in nanochannels in particular. Chapter Two provides a comprehensive review on the investigations into the nanoscopic deformation mechanisms of silicon carbide (SiC) and potassium dihydrogen phosphate (KDP) crystals using molecular dynamics simulations under various mechanical loading conditions. Chapter Three reports the effects of pressures applied during rapid solidification of local structures formed in the glassy NiTi alloy based on molecular dynamics simulation results"--

Author : Lichang Wang
Publisher : BoD – Books on Demand
Page : 440 pages
File Size : 52,6 Mb
Release : 2012-04-05
Category : Mathematics
ISBN : 9789535104438

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Molecular Dynamics by Lichang Wang Pdf

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

Author : Steffen Köhler
Publisher : Unknown
Page : 0 pages
File Size : 48,9 Mb
Release : 2021
Category : Molecular dynamics
ISBN : 1536194662

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Advances in Molecular Dynamics Simulations Research by Steffen Köhler Pdf

"This work presents three chapters, each of which detail a recent advancement in the field of molecular dynamics simulations research. Chapter One describes the molecular dynamics method to simulate the transport processes in nanofluids and the molecular dynamics simulation of transport processes in confined conditions and in nanochannels in particular. Chapter Two provides a comprehensive review on the investigations into the nanoscopic deformation mechanisms of silicon carbide (SiC) and potassium dihydrogen phosphate (KDP) crystals using molecular dynamics simulations under various mechanical loading conditions. Chapter Three reports the effects of pressures applied during rapid solidification of local structures formed in the glassy NiTi alloy based on molecular dynamics simulation results"--

Author : Lichang Wang
Publisher : BoD – Books on Demand
Page : 448 pages
File Size : 53,7 Mb
Release : 2012-04-11
Category : Computers
ISBN : 9789535104445

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Molecular Dynamics by Lichang Wang Pdf

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 second book begins with an introduction of molecular dynamics simulations to macromolecules and then illustrates the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules, plasmas, and nanomachines. Coverage of this book includes: Complex formation and dynamics of polymers Dynamics of lipid bilayers, peptides, DNA, RNA, and proteins Complex liquids and plasmas Dynamics of molecules on surfaces Nanofluidics and nanomachines

Author : Dominik Marx,Jürg Hutter
Publisher : Cambridge University Press
Page : 128 pages
File Size : 48,7 Mb
Release : 2009-04-30
Category : Science
ISBN : 1139477196

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Ab Initio Molecular Dynamics by Dominik Marx,Jürg Hutter Pdf

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Author : Kun Zhou,Bo Liu
Publisher : Academic Press
Page : 375 pages
File Size : 52,5 Mb
Release : 2022-02-10
Category : Technology & Engineering
ISBN : 9780128166161

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Molecular Dynamics Simulation by Kun Zhou,Bo Liu Pdf

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

Author : Hiroki Nada
Publisher : MDPI
Page : 207 pages
File Size : 41,9 Mb
Release : 2018-11-16
Category : Electronic books
ISBN : 9783038973560

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Advances in Computer Simulation Studies on Crystal Growth by Hiroki Nada Pdf

This book is a printed edition of the Special Issue "Advances in Computer Simulation Studies on Crystal Growth" that was published in Crystals

Author : Alexandre G. De Brevern,Ramanathan Sowdhamini,Agnel Praveen Joseph,Joseph Rebehmed
Publisher : Frontiers Media SA
Page : 201 pages
File Size : 54,9 Mb
Release : 2022-02-24
Category : Science
ISBN : 9782889745098

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Advances in Molecular Docking and Structure-Based Modelling by Alexandre G. De Brevern,Ramanathan Sowdhamini,Agnel Praveen Joseph,Joseph Rebehmed Pdf

Author : Snehanshu Pal,Bankim Chandra Ray
Publisher : CRC Press
Page : 305 pages
File Size : 54,6 Mb
Release : 2020-05-15
Category : Mathematics
ISBN : 9780429670961

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Molecular Dynamics Simulation of Nanostructured Materials by Snehanshu Pal,Bankim Chandra Ray Pdf

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.

Author : Ruhong Zhou
Publisher : CRC Press
Page : 392 pages
File Size : 47,8 Mb
Release : 2014-08-21
Category : Science
ISBN : 9781466562950

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Molecular Modeling at the Atomic Scale by Ruhong Zhou Pdf

Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications. Responding to this renaissance, Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology includes discussions of advanced techniques of molecular modeling and the latest research advancements in biomolecular applications from leading experts. The book begins with a brief introduction of major methods and applications, then covers the development of cutting-edge methods/algorithms, new polarizable force fields, and massively parallel computing techniques, followed by descriptions of how these novel techniques can be applied in various research areas in molecular biology. It also examines the self-assembly of biomacromolecules, including protein folding, RNA folding, amyloid peptide aggregation, and membrane lipid bilayer formation. Additional topics highlight biomolecular interactions, including protein interactions with DNA/RNA, membrane, ligands, and nanoparticles. Discussion of emerging topics in biomolecular modeling such as DNA sequencing with solid-state nanopores and biological water under nanoconfinement round out the coverage. This timely summary contains the perspectives of leading experts on this transformation in molecular biology and includes state-of-the-art examples of how molecular modeling approaches are being applied to critical questions in modern quantitative biology. It pulls together the latest research and applications of molecular modeling and real-world expertise that can boost your research and development of applications in this rapidly changing field.

Author : Lichang Wang
Publisher : IntechOpen
Page : 446 pages
File Size : 47,5 Mb
Release : 2012-04-11
Category : Computers
ISBN : 9535104446

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Molecular Dynamics by Lichang Wang Pdf

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 second book begins with an introduction of molecular dynamics simulations to macromolecules and then illustrates the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules, plasmas, and nanomachines. Coverage of this book includes: Complex formation and dynamics of polymers Dynamics of lipid bilayers, peptides, DNA, RNA, and proteins Complex liquids and plasmas Dynamics of molecules on surfaces Nanofluidics and nanomachines

Author : Daan Frenkel,Berend Smit
Publisher : Elsevier
Page : 664 pages
File Size : 46,9 Mb
Release : 2001-10-19
Category : Science
ISBN : 0080519989

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Understanding Molecular Simulation by Daan Frenkel,Berend Smit Pdf

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: · Transition path sampling and diffusive barrier crossing to simulaterare events · Dissipative particle dynamic as a course-grained simulation technique · Novel schemes to compute the long-ranged forces · Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations · Multiple-time step algorithms as an alternative for constraints · Defects in solids · The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules · Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

Author : W.F. van Gunsteren,P.K. Weiner,A.J. Wilkinson
Publisher : Springer Science & Business Media
Page : 664 pages
File Size : 52,6 Mb
Release : 1997-11-30
Category : Science
ISBN : 9072199251

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Computer Simulation of Biomolecular Systems by W.F. van Gunsteren,P.K. Weiner,A.J. Wilkinson Pdf

This book is the third volume in this highly successful series. Since the first volume in 1989 and the second in 1993, many exciting developments have occurred in the development of simulation techniques and their application to key biological problems such as protein folding, protein structure prediction and structure-based design, and in how, by combining experimental and theoretical approaches, very large biological systems can be studied at the molecular level. This series attempts to capture that progress. Volume 3 includes contributions that highlight developments in methodology which enable longer and more realistic simulations (e.g. multiple time steps and variable reduction techniques), a study of force fields for proteins and new force field development, a novel approach to the description of molecular shape and the use of molecular shape descriptors, the study of condensed phase chemical reactions, the use of electrostatic techniques in the study of protonation, equilibria and flexible docking studies, structure refinement using experimental data (X-ray, NMR, neutron, infrared) and theoretical methods (solvation models, normal mode analysis, MD simulations, MC lattice dynamics, and knowledge-based potentials). There are several chapters that show progress in the development of methodologies for the study of folding processes, binding affinities, and the prediction of ligand-protein complexes. The chapters, contributed by experienced researchers, many of whom are leaders in their field of study, are organised to cover developments in: simulation methodology the treatment of electrostatics protein structure refinement the combined experimental and theoretical approaches to the study of very large biological systems applications and methodology involved in the study of protein folding applications and methodology associated with structure-based design.

Author : Richard J. Sadus
Publisher : Elsevier
Page : 617 pages
File Size : 50,7 Mb
Release : 2023-09-16
Category : Science
ISBN : 9780323910552

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Molecular Simulation of Fluids by Richard J. Sadus Pdf

Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms Covers the application of both MPI and GPU programming to molecular simulation Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning

Author : Kalim Deshmukh,Chaudhery Mustansar Hussain
Publisher : Elsevier
Page : 886 pages
File Size : 50,9 Mb
Release : 2023-07-26
Category : Technology & Engineering
ISBN : 9780323957953

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Advanced Fluoropolymer Nanocomposites by Kalim Deshmukh,Chaudhery Mustansar Hussain Pdf

Advanced Fluoropolymer Nanocomposites: Fabrication, Processing, Characterization and Applications presents a comprehensive review on the fundamental chemistry, physics, biology and engineering of advanced fluoropolymer nanocomposites. Detailed attention is given to the synthesis, processing characterization, properties and applications of fluoropolymer nanocomposites. Morphological, thermal, electrical, mechanical, tribological and viscoelastic properties are also discussed in detail, along with the influence of synthesis methods on the formation of fluoropolymer nanocomposites, including the effect of nanofiller size and shape and the dispersion state of various nanofillers in different fluoropolymer matrices. This book will be a useful reference resource for scientists, engineers and postgraduate students working in the field of polymer science and technology, materials science and engineering, composites and nanocomposites. This resource will help them find solutions to both fundamental and applied problems associated with their research. It will also assist researchers in becoming more acquainted with the field to address key questions within a short time. Covers the range of fluoropolymer nanocomposites and their fabrication, processing, structural, physical, thermal, electrical and mechanical properties Discusses high-performance applications in the electronics, energy, architecture, environmental, biomedical and textile industries Presents the latest information on disposal and recycling, safety considerations, and the environmental and health impact of fluoropolymer nanocomposites