Download or read book Simulation Methods for the Phase Behavior of Complex Fluids written by Hyuntae Jung and published by . This book was released on 2020 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulations have been widely used in the the study of complex fluids to provide good consistency of macroscopic properties with experiments and understandings in the microscopic view. In the last 10 years, the rise in computing power with graphical processing units and modern data science techniques such as machine learning promote enormous improvements on molecular simulations for studies of complex phenomena which can be challenging, in particular, the phase behavior of complex mixtures. In this thesis, we propose several methods for obtaining phase coexistence of complex fluid mixtures and study phase behaviors of polymer solutions utilizing molecular simulations and a neural network technique. We develop a simulation method for getting phase coexistence from single cell simulations, which uses a spatial concentration autocorrelation function to spatially align instantaneous concentration profiles from different snapshots. Except in the neighborhood of the critical point, the Interface method shows excellent agreement with the phase diagrams of the Widom-Rowlinson model and the symmetric blends of freely jointed polymer molecules available from conventional methods. To obtain coexistence points even near the critical point, we propose a supervised machine learning framework fed by single cell simulation data to optimize convolutional neural network (CNN) filter size as one of hyperparameters. The CNN predictions with simulation data show good agreement with the phase boundary of references close to the critical point. Also, we found that understanding intermediate structures during a phase transition is important to consider them as training sets. Lastly, we study phase behaviors of poly(ethylene oxide) in imidazolium-based ionic liquids which have the unique low critical solubility temperature phase behavior. We use a hybrid simulation method composed of the Interface method and a neural network model to draw phase diagrams. As a result of prediction of critical points for various systems with substitution of H with CH3 on C2 position and different N-alkyl chain length of cation, our results agree with experimental results. Interestingly, a polymer chain near single C2 methylated cation is likely to form not only wrapping but also crown conformation which implies the entropic-driven phase separation.

Download or read book Observation Prediction and Simulation of Phase Transitions in Complex Fluids written by Marc Baus and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observation, Prediction and Simulation of Phase Transitions in Complex Fluids presents an overview of the phase transitions that occur in a variety of soft-matter systems: colloidal suspensions of spherical or rod-like particles and their mixtures, directed polymers and polymer blends, colloid--polymer mixtures, and liquid-forming mesogens. This modern and fascinating branch of condensed matter physics is presented from three complementary viewpoints. The first section, written by experimentalists, emphasises the observation of basic phenomena (by light scattering, for example). The second section, written by theoreticians, focuses on the necessary theoretical tools (density functional theory, path integrals, free energy expansions). The third section is devoted to the results of modern simulation techniques (Gibbs ensemble, free energy calculations, configurational bias Monte Carlo). The interplay between the disciplines is clearly illustrated. For all those interested in modern research in equilibrium statistical mechanics.

Download or read book Examining the Phase Behavior of Complex Fluids with Free Energy Methods by Computer Simulation written by Lili Gai and published by . This book was released on 2014 with total page 118 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Exact Calculations of Phase and Membrane Equilibria for Complex Fluids by Monte Carlo Simulation Progress Report written by and published by . This book was released on 1992 with total page 12 pages. Available in PDF, EPUB and Kindle. Book excerpt: Objective is to develop molecular simulation techniques for phase equilibria in complex systems. The Gibbs ensemble Monte Carlo method was extended to obtain phase diagrams for highly asymmetric and ionic fluids. The modified Widom test particle technique was developed for chemical potentials of long polymeric molecules, and preliminary calculations of phase behavior of simple model homopolymers were performed.

Download or read book Exact Calculations of Phase and Membrane Equilibria for Complex Fluids by Monte Carlo Simulation written by and published by . This book was released on 1992 with total page 12 pages. Available in PDF, EPUB and Kindle. Book excerpt: Objective is to develop molecular simulation techniques for phase equilibria in complex systems. The Gibbs ensemble Monte Carlo method was extended to obtain phase diagrams for highly asymmetric and ionic fluids. The modified Widom test particle technique was developed for chemical potentials of long polymeric molecules, and preliminary calculations of phase behavior of simple model homopolymers were performed.

Download or read book Complex Fluids in Biological Systems written by Saverio E. Spagnolie and published by Springer. This book was released on 2014-11-27 with total page 449 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book serves as an introduction to the continuum mechanics and mathematical modeling of complex fluids in living systems. The form and function of living systems are intimately tied to the nature of surrounding fluid environments, which commonly exhibit nonlinear and history dependent responses to forces and displacements. With ever-increasing capabilities in the visualization and manipulation of biological systems, research on the fundamental phenomena, models, measurements, and analysis of complex fluids has taken a number of exciting directions. In this book, many of the world’s foremost experts explore key topics such as: Macro- and micro-rheological techniques for measuring the material properties of complex biofluids and the subtleties of data interpretation Experimental observations and rheology of complex biological materials, including mucus, cell membranes, the cytoskeleton, and blood The motility of microorganisms in complex fluids and the dynamics of active suspensions Challenges and solutions in the numerical simulation of biologically relevant complex fluid flows This volume will be accessible to advanced undergraduate and beginning graduate students in engineering, mathematics, biology, and the physical sciences, but will appeal to anyone interested in the intricate and beautiful nature of complex fluids in the context of living systems.

Download or read book The Structure and Rheology of Complex Fluids written by Ronald G. Larson and published by OUP USA. This book was released on 1999-01-28 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Structure and Rheology of Complex Fluids describes the microstructures of polymeric, colloidal, amphiphilic, and liquid crystalline liquids, and the relationship between microstructure and mechanical and flow properties. It provides illustrations, practical examples, and worked problems. This book can serve as both a textbook for a graduate course and a research monograph.

Download or read book New Approaches to Problems in Liquid State Theory written by Carlo Caccamo and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 527 pages. Available in PDF, EPUB and Kindle. Book excerpt: The theory of simple and complex fluids has made considerable recent progress, due to the emergence of new concepts and theoretical tools, and also to the availability of a large body of new experimental data on increas ingly complex systems, as well as far-reaching methodological developments in numerical simulations. This AS! aimed at providing a comprehensive overview of the most significant theoretical developments, supplemented by a few presentations of cutting-edge simulation and experimental work. The impact of the Institute in the overall landscape of Statistical Mechanics received an important recognition with its inclusion in the list of satellite events of STATPHYS20, the triennal international conference on Statistical Physics held in Paris in July 1998. These Proceedings contain the texts of the 13 Lecture Courses and 9 Invited Seminars delivered at Patti. Two clear trends emerge from these Proceedings: first, the diversity of new and unexpected theoretical results relating to classic models of liq uids, which have recently been subjected to fresh scrutiny; and secondly the parallel emergence of new concepts, models and methods, aimed at investigating complex fluids and phenomena, like the phase behaviour of fluids in pores, macromolecular assemblies, and the glass transition. Many of the new tools have their roots in traditional liquid state theory, and, in conjunction with fresh input from related fields, allow it wider applicability.

Download or read book Petroleum Fluid Phase Behavior written by Raj Deo Tewari and published by CRC Press. This book was released on 2018-12-14 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with complex fluid characterization of oil and gas reservoirs, emphasizing the importance of PVT parameters for practical application in reservoir simulation and management. It covers modeling of PVT parameters, QA/QC of PVT data from lab studies, EOS modeling, PVT simulation and compositional grading and variation. It describes generation of data for reservoir engineering calculations in view of limited and unreliable data and techniques like downhole fluid analysis and photophysics of reservoir fluids. It discusses behavior of unconventional reservoirs, particularly for difficult resources like shale gas, shale oil, coalbed methane, reservoirs, heavy and extra heavy oils.

Download or read book Molecular Simulation of Phase Equilibria for Complex Fluids Final Progress Report written by and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The general area of this project is the development and application of molecular simulation methods for prediction of equilibrium properties of complex fluids. In the most recent project period, we focused on polar/ionic and surfactant systems. We have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong interactions in these systems, and have generated data for well-defined models that can be used to test theories and compare to experimental data.

Download or read book Molecular Modeling at Interfaces written by and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Simulation Methods for Polymers written by Michael Kotelyanskii and published by CRC Press. This book was released on 2004-03-15 with total page 900 pages. Available in PDF, EPUB and Kindle. Book excerpt: Synthetic Lubricants and High-Performance Functional Fluids, Second Edition offers state-of-the-art information on all the major synthetic fluids, describing established products as well as highly promising experimental fluids with commercial potential. This second edition contains chapters on polyinternalolefins, polymer esters, refrigeration lube

Download or read book Multi scale Phenomena in Complex Fluids written by Thomas Y. Hou and published by World Scientific. This book was released on 2009 with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multi-Scale Phenomena in Complex Fluids is a collection of lecture notes delivered during the ªrst two series of mini-courses from "Shanghai Summer School on Analysis and Numerics in Modern Sciences," which was held in 2004 and 2006 at Fudan University, Shanghai, China. This review volume of 5 chapters, covering various fields in complex fluids, places emphasis on multi-scale modeling, analyses and simulations. It will be of special interest to researchers and graduate students who want to work in the field of complex fluids.

Download or read book Physics of Liquid Matter written by Paola Gallo and published by Springer Nature. This book was released on 2021-07-06 with total page 329 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers a didactic and a self-contained treatment of the physics of liquid and flowing matter with a statistical mechanics approach. Experimental and theoretical methods that were developed to study fluids are now frequently applied to a number of more complex systems generically referred to as soft matter. As for simple liquids, also for complex fluids it is important to understand how their macroscopic behavior is determined by the interactions between the component units. Moreover, in recent years new and relevant insights have emerged from the study of anomalous phases and metastable states of matter. In addition to the traditional topics concerning fluids in normal conditions, the authors of this book discuss recent developments in the field of disordered systems in condensed and soft matter. In particular they emphasize computer simulation techniques that are used in the study of soft matter and the theories and study of slow glassy dynamics. For these reasons the book includes a specific chapter about metastability, supercooled liquids and glass transition. The book is written for graduate students and active researchers in the field.

Download or read book MOLECULAR SIMULATION OF PHASE EQUILIBRIA FOR COMPLEX FLUIDS written by and published by . This book was released on 2009 with total page 13 pages. Available in PDF, EPUB and Kindle. Book excerpt: The general area of this project was the development and application of novel molecular simulation methods for prediction of thermodynamic and structural properties of complex polymeric, surfactant and ionic fluids. Over this project period, we have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong or long-range interactions in these systems and have generated data for well-defined mod-els that can be used to test theories and compare to experimental data. Overall, 42 archival papers and many invited and contributed presentations and lectures have been based on work supported by this project. 6 PhD, 1 M.S. and 2 postdoctoral students have been associated with this work, as listed in the body of the report.

Download or read book Multi scale Phenomena In Complex Fluids Modeling Analysis And Numerical Simulations written by Chun Liu and published by World Scientific. This book was released on 2009-06-12 with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multi-Scale Phenomena in Complex Fluids is a collection of lecture notes delivered during the first two series of mini-courses from “Shanghai Summer School on Analysis and Numerics in Modern Sciences”, which was held in 2004 and 2006 at Fudan University, Shanghai, China.This review volume of 5 chapters, covering various fields in complex fluids, places emphasis on multi-scale modeling, analyses and simulations. It will be of special interest to researchers and graduate students who want to work in the field of complex fluids.

Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2023-09-16 with total page 617 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms Covers the application of both MPI and GPU programming to molecular simulation Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning