Molecular Dynamics Studies of Interfacial Properties of Complex Liquid Systems PDF Download
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Author: Jian Ouyang
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 444
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Book Description
Author: Jian Ouyang
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 444
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Book Description
Author: Duanyun Cao
Publisher: Springer Nature
ISBN: 9811969213
Category : Science
Languages : en
Pages : 149
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Book Description
This thesis highlights the study into the structures and dynamics of interfacial water, which is a cutting edge issue in condensed matter physics. Using the first principles calculation, classical molecular dynamics simulation and the simulation of atomic force microscopy (AFM), combined with the experimental results of AFM, the book systematically studies interfacial water at the atomic scale, especially the structure and growth mechanism of two-dimensional ice on hydrophobic Au (111) surface, the structure and the interconversion of the Eigen/Zundel hydrated proton on the Au(111) and Pt(111) surfaces, the microstructure and the hydration effect of the diffusion of ion hydrates on NaCl surface. This book displays the atomic scale information about the interaction between water and surface, and achieves many innovative results. Furthermore, the research methods included in this book can be further extended to study the more complex interfacial systems.
Author: Sean O'Connor
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
In a world with ever-increasing energy demands, it is important that the oil industry continually adapts and innovates in order to ensure maximum possible yield of oil recovery. Enhanced Oil Recovery, (EOR), is being increasingly applied to optimise oil recovery. One method of EOR is through the use of water injection. Water injection involves flooding an oil reservoir with water. This helps maintain the pressure during the extraction of oil and can also be used to move the oil to a more favourable position in the reservoir. The competitive interaction between oil and water at the reservoir wall is better understood through analysis of several interfacial properties, such as partial density distribution, interfacial tension, adsorption energy and contact angle. Researching these interfacial properties will allow prediction of the optimum characteristics of water injected into a reservoir based on its interaction with the hydrocarbon fluid and the sedimentary rock surface. At the same time it will be determined whether or not Molecular Dynamics is a useful tool to assist and improve EOR. Molecular Dynamics simulations were employed to explore several interfacial properties of water and dodecane at the {1014} surface of calcite. A series of different initial water configurations were investigated at two different temperatures. Partial density analysis demonstrated a significant increase in the density distribution of water at the surface of calcite. It was found that the partial density distribution of water is lower for the simulations carried out at the higher temperature at the calcite surface. An investigation into the interfacial tension between water and dodecane resulted in a value of 50.05 mN/m. This result was comparable to those found in both experimental and other computational studies. Use of the Radial Distribution Function yielded adsorption free energy results of -33.4 kJ mol−1 and -39.4 kJ mol−1 for at 298K and 353K respectively. Potential of Mean Force analysis yielded an adsorption energy result of -44.0 kJ mol−1 for water at the {1014} calcite surface. Several studies carried out in recent years have produced results comparable to this, though a portion of the scientific community believe this result to be too low. It has been shown that the value for adsorption energy is dependent on the Ca - Owater distances for computational studies. However the results in this study do not follow this trend. Contact angle analysis showed that the addition of dodecane inhibited the spreading of water on the {1014} calcite surface, but not entirely. A new computational method was also developed for measuring the contact angle for GROMACS coordinate files which, whilst producing efficient results for uniform spreading, is generally than the more traditional method. However for non-uniform spreading it could be argued that the traditional method is less reliable. Analysis of a water droplet system proved unequivocally that the {1014} surface of calcite is water-wet.
Author: Aaron Paul Wemhoff
Publisher:
ISBN:
Category :
Languages : en
Pages : 380
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Book Description
Author: Edward J. Maginn
Publisher: Springer Nature
ISBN: 9813366397
Category : Science
Languages : en
Pages : 228
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Book Description
This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
Author: Perla Balbuena
Publisher: Elsevier
ISBN: 0080536840
Category : Science
Languages : en
Pages : 971
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Book Description
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Author: Mohammad Taeibi Rahni
Publisher: CRC Press
ISBN: 1498722091
Category : Science
Languages : en
Pages : 549
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Book Description
Computational Methods for Complex Liquid-Fluid Interfaces highlights key computational challenges involved in the two-way coupling of complex liquid-fluid interfaces. The book covers a variety of cutting-edge experimental and computational techniques ranging from macro- to meso- and microscale approaches (including pivotal applications). As example
Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 1044
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Book Description
Author: Fujie Tang
Publisher: Springer
ISBN: 9811389659
Category : Science
Languages : en
Pages : 107
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Book Description
This book focuses on the study of the interfacial water using molecular dynamics simulation and experimental sum frequency generation spectroscopy. It proposes a new definition of the free O-H groups at water-air interface and presents research on the structure and dynamics of these groups. Furthermore, it discusses the exponential decay nature of the orientation distribution of the free O-H groups of interfacial water and ascribes the origin of the down pointing free O-H groups to the presence of capillary waves on the surface. It also describes how, based on this new definition, a maximum surface H-bond density of around 200 K at ice surface was found, as the maximum results from two competing effects. Lastly, the book discusses the absorption of water molecules at the water–TiO2 interface. Providing insights into the combination of molecular dynamics simulation and experimental sum frequency generation spectroscopy, it is a valuable resource for researchers in the field.
Author: Jean-Louis Rivail
Publisher: Springer
ISBN: 3319216260
Category : Science
Languages : en
Pages : 524
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Book Description
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
