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Molecular Dynamics Simulations Of Carbon Nanotubes In Liquid Flow
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Book Synopsis Molecular Dynamics Simulations of Carbon Nanotubes in Liquid Flow by : Wenzhong Tang
Download or read book Molecular Dynamics Simulations of Carbon Nanotubes in Liquid Flow written by Wenzhong Tang and published by ProQuest. This book was released on 2007 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) simulation method is used to simulate the dynamics of nanotubes in liquid flow. This study was motivated by our experimental work on the fabrication and mechanical properties characterization of multi-walled carbon nanotube(MWNT)-high density polyethylene (HDPE) composites fabricated by a melt processing method. SEM and TEM pictures show that the nanotubes are dispersed in the polymer matrix in small aggregates, the size of which decrease with the shearing strength in the suspension. Three types of behaviors are addressed. First, a high aspect ratio nanotube is modeled as a flexible fiber and its dynamics in simple shear flow are simulated by coupling flexible fiber dynamics based on continuum mechanics, with drag forces on the nanotube obtained from MD simulations. Results show that curved nanotubes in simple shear flow become straight and aligned along the shearing direction. Calculations also show that the viscosity of a dilute nanotube suspension increases with nanotube aspect ratio (Ar) and volume fraction (V f). For Ar = 400 and V f =0.708%, the suspension viscosity is two orders higher than the suspending liquid, which is comparable to reported viscosity measurements. The results also show that suspension viscosity decreases as the initial curvature of the nanotube increases. Second, Dynamics of a short nanotube (Ar
Book Synopsis Molecular Dynamics Simulations of Liquid Flow in and Around Carbon Nanotubes by : William David Nicholls
Download or read book Molecular Dynamics Simulations of Liquid Flow in and Around Carbon Nanotubes written by William David Nicholls and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The advent of carbon nanotube (CNT) synthesis has created exciting new oppor- tunities in fluid dynamic applications as the fluid behaviour can deviate signifi- cantly from conventional continuum expectations. CNTs indicate major potential in nanotechnologies such as seawater desalination. Molecular dynamics (MD) is often the numerical method of choice for fluid dynamics at the nanoscale due to its high level of detail and accuracy. Using the "controllers" of Borg et al.[1], we are able to shrink the computa- tional domain required for molecular dynamic simulations of the external flow of liquid argon past a CNT and significantly increase the simulation's computational efficiency. We apply three pressure differences across a CNT membrane carrying liquid argon, and compare the results of the pressure-driven flow through the nanotube with hydrodynamic predictions and Navier-Stokes solutions. We find that both fail to accurately predict flow behaviour in this problem. Non-equilibrium molecular dynamics simulations are then used to investigate water transport through (7,7) CNTs, investigating how changing the CNT length affects the internal flow dynamics. We show that, under the same applied pressure difference, an increase in CNT length has a negligible effect on the resulting mass flow rate and fluid flow velocity. Axial profiles of fluid properties demonstrate that entrance and exit effects are significant in the transport of water along CNTs. Large viscous losses in these entrance/exit regions lead into central "developed" regions in longer CNTs where the flow is effectively frictionless. Finally, we investigate how changing the number of structural defects in the wall of a (7,7) single-wall carbon nanotube (CNT) affects the water transport and internal fluid dynamics. Structural defects are modelled as vacancy sites (missing carbon atoms). We find that, while fluid flow rates exceed continuum expectations, increasing numbers of defects lead to significant reductions in fluid velocity and mass flow rate. The inclusion of such defects disrupts the nearly- frictionless water transport commonly attributed to CNTs. The results presented in this thesis are crucial in the development of future nanotechnologies such as CNT membranes for selective material separation.
Book Synopsis Fluid Flow Through Carbon Nanotubes by : Michael Avon
Download or read book Fluid Flow Through Carbon Nanotubes written by Michael Avon and published by . This book was released on 2009 with total page 96 pages. Available in PDF, EPUB and Kindle. Book excerpt: "In this thesis, the flow of fluids through carbon nanotubes was investigated in order to get a better understanding of the unique properties and phenomena of nanofluidics. The previous modeling and simulation efforts were based on diffusion of atoms or molecules that were thrown to the nanotubes with initial velocities. Here, we present molecular dynamics simulations of carbon nanotubes that were embedded in liquid argon. The fluid was pushed through the nanotubes using a moving wall piston of graphene. Single-walled, double-walled, rigid and relaxed nanotubes in different diameters were considered. In order to achieve more continuous flow of fluid through the nanotube, several rounds of pumping were simulated. Pressure difference in different regions was analyzed."--Abstract.
Book Synopsis Molecular Dynamics Studies of Water Flow in Carbon Nanotubes by : Alexander Douglas Marshall
Download or read book Molecular Dynamics Studies of Water Flow in Carbon Nanotubes written by Alexander Douglas Marshall and published by . This book was released on 2012 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt: We present classical molecular dynamics (MD) simulations providing insight into the behaviour of water. We focus on confined water, the properties of which are often significantly di erent from the properties of bulk water. First, we performed several simulations investigating the handling of long-range interactions in GROMACS [34], a MD simulation package. Selection of simulation protocols such as handling of long-range interactions is often overlooked, sometimes to the significant detriment of the final result [10, 79, 80]. Ensuring that the chosen simulation protocols are appropriate is a critical step in computer simulations. Second, we performed MD simulations where water flowed between two reservoirs connected by a carbon nanotube. We analyzed 10 simulations where two types of changes were made to induce flow: The removal of water molecules from one reservoir and the addition of NaCl to one reservoir at one of two concentrations. We study the e ects of these changes in isolation, cooperation and competition.
Book Synopsis Carbon Nanotubes as Nanodelivery Systems by : Melvin Choon Giap Lim
Download or read book Carbon Nanotubes as Nanodelivery Systems written by Melvin Choon Giap Lim and published by Springer Science & Business Media. This book was released on 2013-05-18 with total page 68 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book showcases the application of carbon nanotubes as nanodelivery systems for copper atoms, using molecular dynamics simulations as a means of investigation. The nanodelivery system of the carbon nanotube presents the possible usage of the carbon structure in many areas in the future. This book is comprehensive and informative, and serves as a guide for any reader who wishes to perform a molecular dynamics simulation of his own and to conduct an analytical study of a molecular system.
Book Synopsis The Molecular Origin of Fast Fluid Transport in Carbon Nanotubes by : Kerstin Falk
Download or read book The Molecular Origin of Fast Fluid Transport in Carbon Nanotubes written by Kerstin Falk and published by . This book was released on 2011 with total page 127 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modeling in Membranes and Membrane-Based Processes by : Anirban Roy
Download or read book Modeling in Membranes and Membrane-Based Processes written by Anirban Roy and published by John Wiley & Sons. This book was released on 2020-04-07 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book Modeling in Membranes and Membrane-Based Processes is based on the idea of developing a reference which will cover most relevant and “state-of-the-art” approaches in membrane modeling. This book explores almost every major aspect of modeling and the techniques applied in membrane separation studies and applications. This includes first principle-based models, thermodynamics models, computational fluid dynamics simulations, molecular dynamics simulations, and artificial intelligence-based modeling for membrane separation processes. These models have been discussed in light of various applications ranging from desalination to gas separation. In addition, this breakthrough new volume covers the fundamentals of polymer membrane pore formation mechanisms, covering not only a wide range of modeling techniques, but also has various facets of membrane-based applications. Thus, this book can be an excellent source for a holistic perspective on membranes in general, as well as a comprehensive and valuable reference work. Whether a veteran engineer in the field or lab or a student in chemical or process engineering, this latest volume in the “Advances in Membrane Processes” is a must-have, along with the first book in the series, Membrane Processes, also available from Wiley-Scrivener.
Book Synopsis Non-equilibrium Molecular Dynamics Simulations of Flow Through Carbon Nanotubes by : James JJ. Cannon
Download or read book Non-equilibrium Molecular Dynamics Simulations of Flow Through Carbon Nanotubes written by James JJ. Cannon and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Mass Transport Through Carbon Nanotubes by : Hyung Gyu Park
Download or read book Mass Transport Through Carbon Nanotubes written by Hyung Gyu Park and published by . This book was released on 2007 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 2012-04-11 with total page 448 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 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
Book Synopsis Fluid Flow Through Carbon Nanotubes And Graphene Based Nanostructures by : Amirhessam Tahmassebi
Download or read book Fluid Flow Through Carbon Nanotubes And Graphene Based Nanostructures written by Amirhessam Tahmassebi and published by . This book was released on 2015 with total page 69 pages. Available in PDF, EPUB and Kindle. Book excerpt: The investigation into the behavior of the fluids in nanoscale channels, such as carbon nanotubes leads us to a new approach in the field of nanoscience. This is referred to as nano-fluidics, which can be used in nano-scale filtering and as nano-pipes for conveying fluids. The behavior of fluids in nano-fluidic devices is very different from the corresponding behavior in microscopic and macroscopic channels. In this study, we investigate the fluid flow through carbon nanotubes and graphene based nanostructures using a molecular dynamics (MD) method at a constant temperature.Three different models were created which contain single-walled carbon nanotube, graphene, and a combination of both. Liquid argon is used as fluid in the system. In the previous investigations, they were considered bombarding the atoms towards the carbon nanotubes like bullets from a gun, and due to the interactions, they lost most of their momentum. Thus, the chance for the atoms to pass through the carbon nanotube was very low. Here, we employed a new approach using a moving graphene wall to push the argon fluid towards the confinements of the systems. By performing this method, we have tried to make a continuum flow to find out how the physical quantities such as, position, velocity, pressure, and energy change when the fluid flow reaches the confinements of the systems.
Book Synopsis Nanoscale Fluid Transport by : Tuan Anh Ho
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.
Book Synopsis Microflows and Nanoflows by : George Karniadakis
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.
Book Synopsis Molecular Dynamics Simulation of the Thermal Properties of Y-junction Carbon Nanotubes by : Aron William Cummings
Download or read book Molecular Dynamics Simulation of the Thermal Properties of Y-junction Carbon Nanotubes written by Aron William Cummings and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics Simulation of Liquid Flow in Nano-channels by : Pavel Ledyan
Download or read book Molecular Dynamics Simulation of Liquid Flow in Nano-channels written by Pavel Ledyan and published by . This book was released on 2004 with total page 150 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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
Download or read book Carbon Nanotube Devices written by and published by John Wiley & Sons. This book was released on 2008-05-05 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Following on from the first AMN volume, this handy reference and textbook examines the topic of nanosystem design in further detail. It explains the physical and chemical basics behind the design and fabrication of nanodevices, covering all important, recent advances in the field, while introducing nanosystems to less experienced readers. The result is an important source for a fast, accurate overview of the state of the art of nanosystem realization, summarizing further important literature.
