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Microscopic Structure And Dynamics Of Molecular Liquids And Electrolyte Solutions Confined By Carbon Nanotubes Molecular Dynamics Simulations
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Book Synopsis Microscopic Structure and Dynamics of Molecular Liquids and Electrolyte Solutions Confined by Carbon Nanotubes: Molecular Dynamics Simulations by : Oleg N. Kalugin
Download or read book Microscopic Structure and Dynamics of Molecular Liquids and Electrolyte Solutions Confined by Carbon Nanotubes: Molecular Dynamics Simulations written by Oleg N. Kalugin and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 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 Molecular Dynamics Simulations and Microscopic Hydrodynamics of Nanoscale Liquid Structures by : Wei Kang
Download or read book Molecular Dynamics Simulations and Microscopic Hydrodynamics of Nanoscale Liquid Structures written by Wei Kang and published by . This book was released on 2008 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, issues pertaining to the dynamics of nanoscale liquid systems, such as nanojets and nanobridges, in vacuum as well as in ambient gaseous conditions, are explored using both extensive molecular dynamics simulations and theoretical analyses. The simulation results serve as ``theoretical experimental data' (together with laboratory experiments when available) for the formulation, implementation, and testing of modified hydrodynamic formulations, including stochastic hydrodynamics. These investigations aim at extending hydrodynamic formulations to the nanoscale regime. In particular, the instability, and breakup of liquid nanobridges and nanojets are addressed in details. As an application of the microscopic hydrodynamics, a heated-nozzle technique to generate and control nanojets is proposed. Both simulations and microscopic hydrodynamic modeling reveal the formation of a ``virtual convergent nozzle', which consists of a narrowing convergent liquid core within a growing evaporative sheath, by the nanojet itself inside the real nozzle. The diameter of the resulting ejected nanojet is much smaller than the diameter of the nozzle. By adjusting the temperature distribution of the real nozzle, the size and shape of the virtual nozzle are changed, which in turn changes the diameter and the direction of the ejected nanojet.
Book Synopsis Trends in Nanoscale Mechanics by : Vasyl Harik
Download or read book Trends in Nanoscale Mechanics written by Vasyl Harik and published by Springer. This book was released on 2014-08-19 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains a collection of the state-of-the-art reviews written by the leading researchers in the areas of nanoscale mechanics, molecular dynamics, nanoscale modeling of nanocomposites and mechanics of carbon nanotubes. No other book provides reviews of recent discoveries such as a nanoscale analog of the Pauli’s principle, i.e., effect of the spatial exclusion of electrons or the SEE effect, a new Registry Matrix Analysis for the nanoscale interfacial sliding and new data on the effective viscosity of interfacial electrons in nanoscale stiction at the interfaces. This volume is also an exceptional resource on the well tested nanoscale modeling of carbon nanotubes and nanocomposites, new nanoscale effects, unique evaluations of the effective thickness of carbon nanotubes under different loads, new data on which size of carbon nanotubes is safer and many other topics. Extensive bibliography concerning all these topics is included along with the lucid short reviews. Numerous illustrations are provided for molecular dynamic simulations, fascinating nanoscale phenomena and remarkable new effects. It is of interest to a wide range of researchers and students.
Book Synopsis Vortex, Molecular Spin and Nanovorticity by : Percival McCormack
Download or read book Vortex, Molecular Spin and Nanovorticity written by Percival McCormack and published by Springer Science & Business Media. This book was released on 2011-09-21 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt: The subject of this book is the physics of vortices. A detailed analysis of the dynamics of vortices will be presented. The important topics of vorticity and molecular spin will be dealt with, including the electromagnetic analogy and quantization in superfluids. The effect of molecular spin on the dynamics of molecular nano-confined fluids using the extended Navier-Stokes equations will also be covered –especially important to the theory and applicability of nanofluidics and associated devices. The nanoscale boundary layer and nanoscale vortex core are regions of intense vorticity (molecular spin). It will be shown, based on molecular kinetic theory and thermodynamics, that the macroscopic (solid body) rotation must be accompanied by internal rotation of the molecules. Electric polarization of the internal molecular rotations about the local rotation axis –the Barnett effect – occurs. In such a spin aligned system, major changes in the physical properties of the fluid result.
Book Synopsis Molecular Dynamics Studies of Simple Model Fluids and Water Confined in Carbon Nanotube by : Jun Wang
Download or read book Molecular Dynamics Studies of Simple Model Fluids and Water Confined in Carbon Nanotube written by Jun Wang and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nanodroplets written by Zhiming M. Wang and published by Springer Science & Business Media. This book was released on 2014-01-08 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanodroplets, the basis of complex and advanced nanostructures such as quantum rings, quantum dots and quantum dot clusters for future electronic and optoelectronic materials and devices, have attracted the interdisciplinary interest of chemists, physicists and engineers. This book combines experimental and theoretical analyses of nanosized droplets which reveal many attractive properties. Coverage includes nanodroplet synthesis, structure, unique behaviors and their nanofabrication, including chapters on focused ion beam, atomic force microscopy, molecular beam epitaxy and the "vapor-liquid- solid" route. Particular emphasis is given to the behavior of metallic nanodroplets, water nanodroplets and nanodroplets in polymer and metamaterial nanocomposites. The contributions of leading scientists and their research groups will provide readers with deeper insight into the chemical and physical mechanisms, properties, and potential applications of various nanodroplets.
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 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 Water Confined in Nanotubes and Between Graphene Sheets by :
Download or read book Water Confined in Nanotubes and Between Graphene Sheets written by and published by . This book was released on 2008 with total page 29 pages. Available in PDF, EPUB and Kindle. Book excerpt: Water confined at the nanoscale has been the focus of numerous experimental and theoretical investigations in recent years, y yet there is no consensus on such basic properties et as diffusion and the nature of hydrogen bonding (HB) under confinement. Unraveling these properties is important to understand fluid flow and transport at the nanoscale, and to shed light on the solvation of biomolecules. Here we report on a first principle, computational study focusing on water confined between prototypical non polar substrate, i.e., single wall carbon nanotubes and graphene sheets, 1 to 2.5 nm apart. The results of our molecular dynamics simulations show the presence of a thin, interfacial liquid layer ((almost equal to) 5 Angstroms) whose microscopic structure and thickness are independent of the distance between confining layers. The prop properties of the hydrogen bonded network are very similar to those of the bulk outside the interfacial region, even in the case of strong confinement, confinement. Our findings indicate that the perturbation induced by the presence of confining media is extremely local in liquid water, and we propose that many of the effects attributed to novel phases under confinement are determined by subtle electronic structure rearrangements occurring at the interface with the confining medium.
Book Synopsis Structure and Dynamics of Water Confined in Single-walled Nanotubes by : Nongnuch Artrith
Download or read book Structure and Dynamics of Water Confined in Single-walled Nanotubes written by Nongnuch Artrith and published by . This book was released on 2008 with total page 156 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Structure and Dynamics of Confined Polymers by : John J. Kasianowicz
Download or read book Structure and Dynamics of Confined Polymers written by John J. Kasianowicz and published by Springer Science & Business Media. This book was released on 2002-07-31 with total page 46 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polymers are essential to biology because they can have enough stable degrees of freedom to store the molecular code of heredity and to express the sequences needed to manufacture new molecules. Through these they perform or control virtually every function in life. Although some biopolymers are created and spend their entire career in the relatively large free space inside cells or organelles, many biopolymers must migrate through a narrow passageway to get to their targeted destination. This suggests the questions: How does confining a polymer affect its behavior and function? What does that tell us about the interactions between the monomers that comprise the polymer and the molecules that confine it? Can we design and build devices that mimic the functions of these nanoscale systems? The NATO Advanced Research Workshop brought together for four days in Bikal, Hungary over forty experts in experimental and theoretical biophysics, molecular biology, biophysical chemistry, and biochemistry interested in these questions. Their papers collected in this book provide insight on biological processes involving confinement and form a basis for new biotechnological applications using polymers. In his paper Edmund DiMarzio asks: What is so special about polymers? Why are polymers so prevalent in living things? The chemist says the reason is that a protein made of N amino acids can have any of 20 different kinds at each position along the chain, resulting in 20 N different polymers, and that the complexity of life lies in this variety.
Book Synopsis Advances in Nanostructured Materials by : Bibhu Prasad Swain
Download or read book Advances in Nanostructured Materials written by Bibhu Prasad Swain and published by Springer Nature. This book was released on 2022-03-30 with total page 439 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents recent advances in nanostructured materials. It describes the characterization of nanomaterials, their preparation methods and performance testing techniques; the design and development of nano-scale devices; and the applications of nanomaterials, with examples taken from different industries, such as energy, bioengineering and medicine. The book is broadly divided into sections such as nanostructure semiconductor materials for device applications, nanostructured ferroelectric and ferromagnetic materials.. The topics covered include experimental approaches of device fabrication, photovoltaics and supercapacitors applications, etc. Given the contents, the book will be useful for students, researchers, and professionals working in the area of nanotechnology and nanomaterials.
Book Synopsis Linking Structure and Dynamics in Metallic Liquids by : Robert Alden Ashcraft
Download or read book Linking Structure and Dynamics in Metallic Liquids written by Robert Alden Ashcraft and published by . This book was released on 2018 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt: A major outstanding problem in condensed matter physics is the nature of the glass transition, in which a rapidly cooled liquid can bypass the transition into a crystalline state and the liquid structure is "frozen-in" due to kinetic arrest. To characterize the fundamental features behind this transition the liquid, both in the high temperature (equilibrium) and supercooled state, needs to be better understood. By examining the relationship between structure and dynamics a better characterization of the liquid state and a determination of the mechanisms that are ultimately important for the formation of the glass can be gained. In this dissertation, elastic X-ray and inelastic neutron diffraction measurements (made using the electrostatic levitation technique), coupled with both reverse Monte Carlo (RMC) and molecular dynamics (MD) simulations are presented. These studies detail important connections between the structure and dynamics that may aid in the understanding of the glass transition. The RMC technique, which is a common method for obtaining plausible atomic configurations from diffraction data, is examined to determine the properties that are reliable when using few diffraction measurements as constraints. The liquid bond length, obtained from X-ray diffraction measurements and associated RMC simulations, is examined using the nearest-neighbor distance distribution. These studies demonstrate that the local structure is related to the liquid fragility, a measure of temperature dependence of viscosity, through the thermal expansion coefficient. An analysis of the X-ray diffraction data also demonstrates that a crossover from Arrhenius to super-Arrhenius temperature dependence of the viscosity at a temperature (TA̳) can be related to the onset of an accelerated development of a well-defined next-nearest neighbor length scale. Finally, new measurements of the dynamic pair correlation function obtained from inelastic neutron scattering studies of a Pt − Zr metallic liquid, combined with molecular dynamics simulations, show that above TA̳ the viscosity is controlled by atoms leaving or joining a local cluster. Taken together, these three results give a coherent picture that relates structure and dynamics in equilibrium supercooled liquids.
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 Water Confined in Carbon Nanotubes by :
Download or read book Water Confined in Carbon Nanotubes written by and published by . This book was released on 2008 with total page 17 pages. Available in PDF, EPUB and Kindle. Book excerpt: We study the proton nuclear magnetic resonance (1H-NMR) of a model system consisting of liquid water in infinite carbon nanotubes (CNT). Chemical shieldings are evaluated from linear response theory, where the electronic structure is derived from density functional theory (DFT) with plane-wave basis sets and periodic boundary conditions. The shieldings are sampled from trajectories generated via first-principles molecular dynamics simulations at ambient conditions, for water confined in (14,0) and (19,0) CNTs with diameters d = 11 Å and 14.9 Å, respectively. We find that confinement within the CNT leads to a large (≈ -23 ppm) upfield shift relative to bulk liquid water. This shift is a consequence of strongly anisotropic magnetic fields induced in the CNT by an applied magnetic field.
