Download or read book Nano scale Computational Fluid Dynamics with Molecular Dynamics Pre simulations written by David M. Holland and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Simulation in Arbitrary Geometries for Nanoscale Fluid Mechanics written by Graham Bruce Macpherson and published by . This book was released on 2008 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems. A simulation method which hybridises molecular dynamics (MD) and continuum computational fluid dynamics (CFD) is demonstrated to be able to accurately represent the relevant physical phenomena and be computationally tractable. An MD code has been written to perform MD simulations in systems where the geometry is described by a mesh of unstructured arbitrary polyhedral cells that have been spatially decomposed into irregular portions for parallel processing. The MD code that has been developed may be used for simulations on its own, or may serve as the MD component of a hybrid method. The code has been implemented using OpenFOAM, an open source C++ CFD toolbox (www.openfoam.org) . Two key enabling components are described in detail. 1) Parallel generation of initial configurations of molecules in arbitrary geometries. 2) Calculation of intermolecular pair forces, including between molecules that lie on mesh portions assigned to different, and possibly non-neighbouring processors. To calculate intermolecular forces, the spatial relationship of mesh cells is calculated once at the start of the simulation and only the molecules contained in cells that have part of their surface closer than a cut-off distance are required to interact. Interprocessor force calculations are carried out by creating local copies of molecules from other processors in a layer around the processor in question. The process of creating these copied molecules is described in detail. A case study of flow in a realistic nanoscale mixing channel, where the geometry is drawn and meshed using engineering CAD tools, is simulated to demonstrate the capabilities of the code for complex simulations.
Download or read book Molecular Modelling of Meso and Nanoscale Dynamics written by and published by . This book was released on 2002 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models. Molecular simulation methods, in particular molecular dynamics (MD), only allow the simulation of relatively small nanoscale systems. Continuum methods, such as computational fluid dynamics (CFD), are applicable at macroscopic scales but cease to be valid for nanoscales. This thesis is focused on hybrid MD-CFD methods with geometrical decomposition that seek to bridge the gap between molecular and continuum modelling. The hybrid solution interface (HSI) establishes the coupling between the molecular and the continuum domain. In this work, different realisation approaches for the HSI, flux and state coupling, are discussed and compared. A detailed investigation on MD flux boundary conditions, the most crucial part of a flux based HSI, is carried out. Different schemes for the imposition of mass, momentum and energy fluxes through convective and viscous transport are presented: direct and indirect flux imposition for convective fluxes; the imposition of momentum fluxes through reflective walls, external forces and the reverse velocity scheme; and imposition of energy fluxes through external forces and an energy transfer scheme. Different combinations of these schemes are compared for standard flow situations. The momentum and energy transfer by an external force creates a relaxation zone at the MD boundary. The characteristics of this zone is investigated in detail and a theoretical model for the density profile has been derived. The reverse velocity scheme has been created as part of this work to avoid the problems encountered when using the external force for the momentum transfer. It is shown that indirect convective flux imposition in conjunction with the reverse velocity scheme gives the best results for the standard flow situations. The scheme is also tested for liquid flow past Carbon nanotubes.
Download or read book Fluid Properties at Nano Meso Scale written by Peter Dyson and published by John Wiley & Sons. This book was released on 2008-09-15 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Today’s scientific and engineering community has a good grasp on how to model fluid flows at macro and molecular scales, with well-developed theory and supporting technologies. Between these two extremes lies the nano/meso scale (i.e. in the range of 50nm-500nm) where fluid flow models continue to be problematic. Continuum models used at macro scales assume a negligible influence from molecular interactions, while molecular models do not predict flow well at nano/meso dimensions. The solution, and the subject of this book, is to use elements from both to capture correctly the proper physics (from the molecular scale) and provide a description in terms of useful fluid properties (as characterized on the continuum scale). Fluid Properties at Nano/Meso Scale is based on the authors’ past five years’ research that has yielded new innovations in fluid simulation strategies at the nano/meso scale. The authors approach this subject in a straightforward and easy to understand format, providing a first step into the subject for researchers at all levels. They present new tools that allow the numerical computation of fluid properties from first principles, enabling the reader to begin to model successfully fluids at nano/meso scale. It is hoped that these first steps will engender the further development and advancement of simulation techniques at this scale, and keep engineering simulation at the cutting edge of technology. Presents internationally leading developments in the field of fluid properties at nano/meso scale Provides the reader with the first steps to fluid modelling at nano/meso-scales as well as state-of-the-art applications Includes innovative and new simulation techniques along with a detailed examination of existing numerical methods
Download or read book Nanoscale Flow written by Sarhan M. Musa and published by CRC Press. This book was released on 2018-09-03 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the physical properties and dynamical behavior of nanochannel flows has been of great interest in recent years and is important for the theoretical study of fluid dynamics and engineering applications in physics, chemistry, medicine, and electronics. The flows inside nanoscale pores are also important due to their highly beneficial drag and heat transfer properties. Nanoscale Flow: Advances, Modeling, and Applications presents the latest research in the multidisciplinary area of nanoscale flow. Featuring contributions from top inventors in industry, academia, and government, this comprehensive book: Highlights the current status of research on nucleate pool boiling heat transfer, flow boiling heat transfer, and critical heat flux (CHF) phenomena of nanofluids Describes two novel fractal models for pool boiling heat transfer of nanofluids, including subcooled pool boiling and nucleate pool boiling Explores thermal conductivity enhancement in nanofluids measured with a hot-wire calorimeter Discusses two-phase laminar mixed convection AL2O3–water nanofluid in an elliptic duct Explains the principles of molecular and omics imaging and spectroscopy techniques for cancer detection Analyzes fluid dynamics modeling of the tumor vasculature and drug transport Studies the properties of nanoscale particles and their impact on diagnosis, therapeutics, and theranostics Provides a brief background and review of medical nanoscale flow applications Contains useful appendices of physical constants, equations, common symbols, mathematical formulas, the periodic table, and more A valuable reference for engineers, scientists, and biologists, Nanoscale Flow: Advances, Modeling, and Applications is also designed for researchers, universities, industrial institutions, and government, giving it broad appeal.
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.
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
Download or read book Nanofluidics written by Zhigang Li and published by CRC Press. This book was released on 2018-11-05 with total page 427 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to nanofluidics in a simple manner and can be easily followed by senior undergraduate students, graduate students, and other researchers who have some background in fluid mechanics. The book covers the main topics about the fundamentals of nanofluidics and how it differs from classic fluid mechanics. It also describes the methodologies of nanofluidics, including numerical approaches, e.g., molecular dynamics simulation and experimental techniques. Fundamental physics and new phenomena in nanofluidics are the major concerns of this book. The author goes on to discuss nanocofinements and the parameters that affect the fluid dynamics at the nanoscale and make flow analysis complex. These parameters accommodate rich, new flow phenomena that may not be observed at the macro- and microscale. Although not all of the new phenomena will find widespread applications, the physics underlying these new phenomena may offer insights for other fields. This is one of the reasons why this book emphasizes the mechanisms of various flow fashions. Explores the unique characteristics of nanoscale flows and related properties Reviews the latest research of nanoscale ion transport and its applications Discusses the fluid flows in nanoconfinements in a unique manner based on the author's original research Incorporates important applications of nanofluidics throughout.
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.
Download or read book Nanoscale Fluid Transport written by Tuan Anh Ho and published by Springer. This book was released on 2016-09-29 with total page 95 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis demonstrates how molecular modeling techniques can be used to gain significant insights into numerous applications that are increasingly attracting research interest because of their societal importance. It presents innovative ideas that, by altering the fundamental physical phenomena occurring at the solid/liquid interface, allow the fluid transport in nanochannels to be manipulated so as to improve the performance of the practical applications. The applications explicitly considered in this thesis are the design of drag-reducing and self-cleaning surfaces; water desalination; and shale gas exploration – all of which are, to some extent, governed by nanoscale fluid transport. Overall, this thesis is useful for students and researchers entering the field who wish to understand how molecular modeling can improve the performance in a wide range of applications.
Download or read book Water Flow at the Nanoscale written by Konstantinos Ritos and published by . This book was released on 2014 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: A complete understanding of the most common and abundant fluid on Earth, water, has challenged the scientific community since the dawn of science. Nanoscale confinement and flow through nanotubes show counter-intuitive behaviour and produce interesting new phenomena. Experimental studies of water flow at the nanoscale report diverse results because measurement devices still struggle to provide the necessary accuracy. Molecular Dynamics (MD) simulations can instead provide molecular detail and a plethora of information. The main disadvantage of the method is space and time restraints on the simulated problems. To overcome this, hybrid multiscale methods that combine MD with macroscopic equations have been recently developed. This thesis investigates water flow at the nanoscale, over free surfaces and in nanotube membranes, using MD, multiscale methods and macroscopic hydrodynamic equations. Initially, water nanodroplets on static and moving surfaces of different hydrophilicity are studied here with the developed MD solver. The findings, contrary to macroscopic observations, suggest that the dynamic contact angle of water nanodroplets on graphite is independent of the capillary number. Then, a new method is firstly presented here in order to measure the average molecular orientation of water and highlight any type of anisotropy. For the first time, biaxial ordering of water molecules close to the nanotube walls is observed. It is also found that static electric fields can control the flow rate through them (e.g. a 2 V/nm electric field increases the flow rate by more than 300% for the same pressure difference). The effect of the wall material on water flow is also investigated. The accuracy of a flow enhancement prediction model originally suggested by Mattia et al. [1] is tested, giving satisfactory results for nanotube membranes of small thickness. Finally, results from hybrid multiscale simulations are presented in this thesis, showing perfect agreement with pure MD simulations. The same multiscale method is used for the first time to simulate water flow through a millimeter thick membrane with a pore diameter smaller than 2 nm. All the results presented in this thesis contribute towards the better understanding of water flow at the nanoscale. In parallel this thesis provides a number of computational tools and methods that will help in future studies as well as in the design and simulation of nanoscale fluid devices.
Download or read book Molecular Dynamics Studies of Liquid vapor Interfacial Phenomena and Related Nanoscale Systems written by Aaron Paul Wemhoff and published by . This book was released on 2004 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nonequilibrium Molecular Dynamics written by Billy D. Todd and published by Cambridge University Press. This book was released on 2017-03-10 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
Download or read book Molecular Dynamics written by Alexander Vakhrushev and published by BoD – Books on Demand. This book was released on 2018-08-01 with total page 102 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is devoted to a description of the modeling of nanosystems and a detailed exposition of the application of molecular dynamics methods to problems from various fields of technology: material science, the formation of composite molecular complexes, and transport of nanosystems. The research results of the modeling of various nanosystems are presented: soft supramolecular nanostructures, nanosized beams of single-crystal Cu, metallic nanosized crystals, drug delivery systems, and systems stabilized by hydrogen bonds. The information from this book will be useful for engineers, technologists, researchers, and postgraduate students interested in the study of the whole complex of computer simulation based on the concept of molecular dynamics methods for the task of designing and producing nanomaterials with controlled properties.
Download or read book Molecular Dynamics written by Daniel E. Garcia and published by . This book was released on 2012 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. This book presents current research on the theory, kinetics and implementation of molecular dynamics. Topics discussed in this compilation include the molecular dynamics of proteins; molecular dynamics simulations on the extraction of fluid transport properties at the nanoscale; investigation of structural properties of drug-metabolising enzymes using molecular dynamics simulation; double-pulse laser control of ultrafast optical Kerr effect in liquid; ZnO nano-structures for biosensing; and molecular dynamics simulations of liquid and ionic solvation of carbon tetrachloride.
Download or read book Microflows and Nanoflows written by George Karniadakis and published by Springer Science & Business Media. This book was released on 2006-02-09 with total page 824 pages. Available in PDF, EPUB and Kindle. Book excerpt: Subject area has witnessed explosive growth during the last decade and the technology is progressing at an astronomical rate. Previous edition was first to focus exclusively on flow physics within microdevices. It sold over 900 copies in North America since 11/01. New edition is 40 percent longer, with four new chapters on recent topics including Nanofluidics.
Download or read book Modeling and Simulation of Tribological Problems in Technology written by Marco Paggi and published by Springer. This book was released on 2019-06-26 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book conveys, in a self-contained manner, the fundamental concepts for classifying types of contact, the essential mathematical methods for the formulation of contact problems, and the numerical methods required for their solution. In addition to the methodologies, it covers a broad range of applications, including contact problems in mechanical engineering, microelectronics and nanomechanics. All chapters provide both substantial background on the theory and numerical methods, and in-depth treatments of cutting-edge research topics and applications. The book is primarily intended for doctoral students of applied mathematics, mechanics, engineering and physics with a strong interest in the theoretical modelling, numerical simulation and experimental characterization of contact problems in technology. It will also benefit researchers in the above mentioned and neighbouring fields working in academia or at private research and development centres who are interested in a concise yet comprehensive overview of contact mechanics, from its fundamental mathematical background, to the computational methods and the experimental techniques currently available for the solution of contact problems.
