Molecular Dynamics Studies of Simple Model Fluids and Water Confined in Carbon Nanotube - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Dynamics Studies of Simple Model Fluids and Water Confined in Carbon Nanotube write by Jun Wang. This book was released on 2010. Molecular Dynamics Studies of Simple Model Fluids and Water Confined in Carbon Nanotube available in PDF, EPUB and Kindle.
Molecular Dynamics Studies of Water Flow in Carbon Nanotubes
Molecular Dynamics Studies of Water Flow in Carbon Nanotubes - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Dynamics Studies of Water Flow in Carbon Nanotubes write by Alexander Douglas Marshall. This book was released on 2012. Molecular Dynamics Studies of Water Flow in Carbon Nanotubes available in PDF, EPUB and Kindle. 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.
Molecular Dynamics Simulations of Carbon Nanotubes in Liquid Flow
Molecular Dynamics Simulations of Carbon Nanotubes in Liquid Flow - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Dynamics Simulations of Carbon Nanotubes in Liquid Flow write by Wenzhong Tang. This book was released on 2007. Molecular Dynamics Simulations of Carbon Nanotubes in Liquid Flow available in PDF, EPUB and Kindle. 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
Predicting the Anomalous Density of a Dense Fluid Confined Within a Carbon Nanotube
Predicting the Anomalous Density of a Dense Fluid Confined Within a Carbon Nanotube - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Predicting the Anomalous Density of a Dense Fluid Confined Within a Carbon Nanotube write by Gerald Jonathan Wang. This book was released on 2015. Predicting the Anomalous Density of a Dense Fluid Confined Within a Carbon Nanotube available in PDF, EPUB and Kindle. The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results describing the lengthscales associated with the layering observed at the interface of a Lennard-Jones fluid and a CNT. We also show that this approach can be extended to describe the multiple-ring structure observed in larger CNTs. When combined with molecular simulation results for fluid density in the first two rings, this approach allows us to derive a closed-form prediction for the overall equilibrium fluid density as a function of CNT radius that is in excellent agreement with molecular dynamics simulations. We also show how aspects of this theory can be extended to describe some features of water confinement within CNTs and find good agreement with results from the literature. Finally, we present evidence that this model for anomalous fluid density can also be applied to understand simple nanoscale flow phenomena.
Modeling in Membranes and Membrane-Based Processes
Modeling in Membranes and Membrane-Based Processes - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Modeling in Membranes and Membrane-Based Processes write by Anirban Roy. This book was released on 2020-04-07. Modeling in Membranes and Membrane-Based Processes available in PDF, EPUB and Kindle. 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.
