Molecular-level Modelling of Complex Liquid Interfaces PDF Download
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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: 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:
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Molecular simulation is a very powerful technique that allows us to predict thermodynamic and transport properties of bulk and confined phases, as well as phase equilibria and interfacial properties. These properties are often crucial to the design of chemical and related industrial processes. Molecular simulation can predict these properties over a wide range of conditions, in contrast with experiments, which at extreme conditions (e.g., high temperature and/or high pressure) are often very difficult and in some cases dangerous. Further more, semi-empirical and empirical engineering models can frequently only be used for the specific systems to which they are fitted - that is, they are interpolative rather than predictive. Therefore molecular modeling methods, including simulation, can play a very useful role in the design of new processes, as well as the prediction of new phenomena. In this thesis, we applied molecular simulation methods to four separate problems: vapor-liquid equilibrium for a polarizable model of water, liquid-liquid interfacial properties, phase equilibrium in confined systems, and mechanical properties of nano scale systems. The first three problems imply the study of phases in equilibrium under different conditions. The most simple is the vapor-liquid equilibrium of a single component. Thermophysical properties such as coexistence densities, vapor pressure, surface tension, and interfacial thickness were obtained for a polarizable model of water and compared with other simpler potential models and experimental results. Using the same methodology, the interfacial properties of binary and ternary mixtures with polar and non-polar fluids exhibiting liquid-liquid equilibrium were studied. The dependence of the interfacial properties with increasing molecular size of one compound was studied. For ternary mixtures, the presence of a surfactant molecule was studied at different concentrations of the surfactant. Phase equilibria inside single carbon nanotubes were studied for single and binary aqueous systems, the coexistence liquid densities were calculated and compared with results of water in hydrophobic nanopores, and in the bulk. The phase equilibria behavior was studied indirectly in terms of the pressure inside the nanotube. Molecular simulation is a very suitable tool to study mechanical properties of systems at the nanoscale. The interlayer friction forces in double-wall carbonnanotubes were studied for systems with axial length up to 100 nm. The oscillatory behavior resulting when the inner tube is pulled out and released was studied as a function of nanotube length, temperature, and internal conformation. The latter enabled the study of systems with different degree of commensurability.
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: Hitoshi Watarai
Publisher: Springer Science & Business Media
ISBN: 038727541X
Category : Science
Languages : en
Pages : 328
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Book Description
The history of the liquid-liquid interface on the earth might be as old as that of the liquid. It is plausible that the generation of the primitive cell membrane is responsible for an accidental advent of the oldest liquid interfaces, since various compounds can be concentrated by an adsorption at the interface. The presence of liquid-liquid interface means that real liquids are far from ideal liquids that must be miscible with any kinds of liquids and have no interface. Thus it can be said that the non-ideality of liquids might generate the liquid-liquid interface indeed and that biological systems might be generated from the non-ideal interface. The liquid-liquid interface has been, therefore, studied as a model of biological membrane. From pairing two-phases of gas, liquid and solid, nine different pairs can be obtained, which include three homo-pairs of gas-gas, liquid-liquid and solid-solid pairs. The gas-gas interface, however, is practically no use under the ordinary conditions. Among the interfaces produced by the pairing, the liquid-liquid interface is most slippery and difficult to be studied experimentally in comparison with the gas-liquid and solid-liquid interfaces, as the liquid-liquid interface is flexible, thin and buried between bulk liquid phases. Therefore, in order to study the liquid-liquid interface, the invention of innovative measurement methods has a primary importance.
Author: Stephan Werth
Publisher:
ISBN: 9783944433202
Category :
Languages : en
Pages :
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Author: Ilia A. Solov’yov
Publisher: Springer
ISBN: 3319560875
Category : Science
Languages : en
Pages : 460
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Book Description
This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).
Author: Alexander G. Volkov
Publisher: CRC Press
ISBN: 1000099032
Category : Medical
Languages : en
Pages : 448
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Book Description
Update your knowledge of the chemical, biological, and physical properties of liquid-liquid interfaces with Liquid-Liquid Interfaces: Theory and Methods. This valuable reference presents a broadly based account of current research in liquid-liquid interfaces and is ideal for researchers, teachers, and students. Internationally recognized investigators of electrochemical, biological, and photochemical effects in interfacial phenomena share their own research results and extensively review the results of others working in their area. Because of its unusually wide breadth, this book has something for everyone interested in liquid-liquid interfaces. Topics include interfacial and phase transfer catalysis, electrochemistry and colloidal chemistry, ion and electron transport processes, molecular dynamics, electroanalysis, liquid membranes, emulsions, pharmacology, and artificial photosynthesis. Enlightening discussions explore biotechnological applications, such as drug delivery, separation and purification of nuclear waste, catalysis, mineral extraction processes, and the manufacturing of biosensors and ion-selective electrodes. Liquid-Liquid Interfaces: Theory and Methods is a well-written, informative, one-stop resource that will save you time and energy in your search for the latest information on liquid-liquid interfaces.
Author: Angelo Gavezzotti
Publisher: OUP Oxford
ISBN: 0198570805
Category : Business & Economics
Languages : en
Pages : 446
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Book Description
This title provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds.
Author: Alexander G. Volkov
Publisher: CRC Press
ISBN: 9780849376948
Category : Science
Languages : en
Pages : 446
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Book Description
Update your knowledge of the chemical, biological, and physical properties of liquid-liquid interfaces with Liquid-Liquid Interfaces: Theory and Methods. This valuable reference presents a broadly based account of current research in liquid-liquid interfaces and is ideal for researchers, teachers, and students. Internationally recognized investigators of electrochemical, biological, and photochemical effects in interfacial phenomena share their own research results and extensively review the results of others working in their area. Because of its unusually wide breadth, this book has something for everyone interested in liquid-liquid interfaces. Topics include interfacial and phase transfer catalysis, electrochemistry and colloidal chemistry, ion and electron transport processes, molecular dynamics, electroanalysis, liquid membranes, emulsions, pharmacology, and artificial photosynthesis. Enlightening discussions explore biotechnological applications, such as drug delivery, separation and purification of nuclear waste, catalysis, mineral extraction processes, and the manufacturing of biosensors and ion-selective electrodes. Liquid-Liquid Interfaces: Theory and Methods is a well-written, informative, one-stop resource that will save you time and energy in your search for the latest information on liquid-liquid interfaces.
Author: Paul S Clegg
Publisher: Royal Society of Chemistry
ISBN: 1788015207
Category : Science
Languages : en
Pages : 266
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Book Description
Bicontinuous interfacially jammed emulsion gels, now commonly termed 'bijels', are a class of soft materials, in which interpenetrating, continuous domains of two immiscible fluids are maintained in a rigid arrangement by a jammed layer of colloidal particles at their interface. Such gels have unusual material properties that promise exciting applications across diverse fields from energy materials and catalysis, to food science. This is the first book on the subject and provides the reader with a fundamental introduction. Edited by a recognised authority on bijels, the reader will learn about the bijel and its formation. Bringing together current understanding, this book aims to bring the potential application of bijels to diverse materials challenges closer to fruition. This is a must-have resource for anyone working in soft matter and applied fields.
