Download or read book Studying Thermophysical Properties with Molecular Dynamics written by Jared T. Fern and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Simulation Studies on Thermophysical Properties written by Gabriele Raabe and published by Springer. This book was released on 2017-02-17 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.
Download or read book Molecular Dynamics Studies of Thermophysical Properties of Super critical Ethylene written by Obika C. Nwobi and published by . This book was released on 1998 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Methods for the Self consistent Determination of Thermophysical Properties from Two phase Molecular Dynamics Simulations written by and published by . This book was released on 2007 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are many tools available to measure the thermophysical properties of compounds. Experimental measurements have been evolving for many years and are very accurate at determining the properties of most compounds. However, many of the measurements are unreliable when the compound of interest is thermally unstable. Throughout the years molecular simulation techniques have been developed to understand the thermophysical properties of thermally unstable compounds. There are primarily two methods to study Vapor-Liquid Equilibrium by molecular simulation Gibbs Ensemble Monte Carlo and Molecular Dynamics. MD is a technique that allows one to simulate the vapor and the liquid in the same simulation cell. The advantage to having the vapor and liquid in the same simulation cell is that an interface forms and properties not available by GEMC can be investigated. However, the inclusion of the interface complicates the determination of the phase densities. There are two methods available in the literature to determine the phase densities from a two-phase MD simulation. The first utilizes a hyperbolic tangent function to fit the density profile across the axis normal to the interface. The second method calculates the average of a local property spatially and then determines the resulting distribution function. The distribution function is used to determine the phases from user defined phase cut-offs. These methods only work well far from the critical point and have many adjustable parameters. These adjustable parameters make it difficult to reliably obtain accurate results. This lack of reliability is one of the main driving forces behind this dissertation. In order to correct the limitations of previous methods, a new technique is presented and tested against three cases. The new technique utilizes Voronoi tessellations to calculate the volume of every molecule in the simulation cell. The molecular volumes generated can be interpreted by simple statistical parameters such as the mean and variance to determine the density on the two phase envelope. In this dissertation a new method is presented and applied to three test cases, a simple fluid, and two polyatomic cases.
Download or read book Microflows and Nanoflows written by George Karniadakis and published by Springer Science & Business Media. This book was released on 2006-02-09 with total page 824 pages. Available in PDF, EPUB and Kindle. Book excerpt: Subject area has witnessed explosive growth during the last decade and the technology is progressing at an astronomical rate. Previous edition was first to focus exclusively on flow physics within microdevices. It sold over 900 copies in North America since 11/01. New edition is 40 percent longer, with four new chapters on recent topics including Nanofluidics.
Download or read book Molecular Dynamics Study of Solid Thin film Thermal Conductivity written by Jennifer Renee Lukes and published by . This book was released on 1998 with total page 68 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Simulations of Thermodynamic Properties of Selected Polymeric and Biological Molecules written by Liangxu Xie and published by . This book was released on 2017-01-26 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation, "Molecular Dynamics Simulations of Thermodynamic Properties of Selected Polymeric and Biological Molecules" by Liangxu, Xie, 谢良旭, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. Abstract: Molecular dynamics (MD) simulations have been widely applied to study equilibrium and dynamical properties of macromolecular systems. In this thesis MD simulations are applied to important macromolecular processes, including conformation transformation in macromolecular systems and enzymatic catalysis, molecular details of which are inaccessible to experimental methods. A fundamental investigation of macromolecular processes is presented in this dissertation. Different computational methods, such as integrated tempering sampling (ITS), umbrella sampling (US), and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, have been applied to study conformation changes of macromolecules including those in an enzyme catalyzed reaction. Three representative topics are investigated in this dissertation: (1) structural and dynamic relaxation behavior of polyelectrolytes confined in metal-organic framework (MOF) MIL-53(Al); (2) switch of peptide conformations between α-helix and β-hairpin states; and (3) chorismate rearrangement reaction catalyzed by ―isochorismate-pyruvate lyase from Pseudomonas aeruginosa‖ (PchB). Conformation and dynamical properties of polyelectrolytes threaded in MOF are investigated by MD simulations. A polymer threaded inside MOF was reported to have augmented conductivity and high ion-exchange kinetics. Basic understanding of confinement effect on polyelectrolytes is critical for designing novel polyelectrolyte MOF composites. Three polyelectrolytes, sodium polyacrylate acid, sodium poly (4-vinylbenzonic acid), and polydiallyldimethylammonium chloride (PDADMA), have been introduced into MIL-53(Al) channels to elucidate the confinement effect with variation of charged groups and molecular structures. Quantitative analysis demonstrates that confinement effects include (1) increasing order and size of polyelectrolytes, (2) enabling uniform counter-ion distribution, and (3) changing dynamic relaxation and configurational entropy of polyelectrolytes in the polyelectrolyte MIL-53(Al) composites. To efficiently sample conformation transformations of peptide, the ITS method has been used to investigate secondary structure transformation process of peptides. Proteins undergo conformational changes to fulfill their functions. Secondary structure changes between α-helix and β-hairpin, an essential feature of proteins, is explored by the ITS method. Results demonstrate that ITS can widely sample peptide conformational space, without prior knowledge of the structure or the use of a bias potential. The obtained free energy landscape is used reliably to characterize conformations changes of the peptide between α-helix and β-hairpin states. Finally, chorismate mutate reaction has been a central topic of the enzyme catalysis for decades. This reaction has attracted studies using the QM/MM scheme. However, it is still unclear whether the reaction is enthalpy driven or entropy driven. In this dissertation, the free energy changes of reaction in water are compared to corresponding enzymatic reaction catalyzed by PchB. This reaction is also studied by long timescale US simulations to illustrate the enthalpy/entropy scheme in this enzyme. Comparing the uncatalyzed reaction with the catalyzed reaction in PchB, we conclude that both enthalpy and entropy contribute to catalysis. The stable structure of bound chorismate and the enthalpy/
Download or read book Fundamental Understanding of Thermophysical Properties of Molten Salts Containing Nanoparticles written by Geng Qiao and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molten salts have been widely used as thermal energy storage (TES) materials as they offer favourable specifications which enable them to be employed in TES applications. Finding a cost-effective method to enhance the energy storage capability of molten salts has caught the attention of many researchers. It was reported that by adding a small amount of nanoparticles, a major enhancement of the specific heat capacity was observed in molten salts. Though different studies argued that the enhancement was not found in other thermal storage materials, the observation of the enhancement was continuously reported. This work studied the thermal properties of molten salt based nanosuspensions synthesized with a novel method modified based on other studies. Molecular dynamics (MD) simulations were employed to study the thermodynamic properties of the nanosuspension systems. By the analysis of the effect on the internal energy of the nanosuspensions I draft general conclusions and explain why molten salt have this specific heat enhancement while other materials (e.g. water) does not. I use MD simulation to support, for the first time, a theory that can explain the apparently contradictory behaviour of the experimental data. Moreover, the main impact factor affecting the enhancement was investigated and discussed.
Download or read book Thermal Conductivity at the Nanoscale written by John W. Lyver (IV.) and published by . This book was released on 2010 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Thermophysical Properties of Complex Materials written by Aamir Shahzad and published by BoD – Books on Demand. This book was released on 2020-03-25 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book assists in the exchange of research and progress outcomes concerned with the latest issues in thermophysical properties (TPPs) of complex liquids research, development, and production. Topics cover the control of transport properties of metallic alloys, thermal analysis of complex plasmas and instabilities in plasma devices, thermophysical properties at nanolevel, theoretical background of viscosities of hydrocarbons at varying temperature and pressure ranges, molecular modeling, and experimental investigations based on nanofluids and ionic conduction in solid-state electrolytes for thermodynamic data. This book enables global researchers to tackle the challenges that continue to generate cost-effective TPPs and the latest understanding in the development of complex materials and the collaboration of modern thermophysical generating technologies. Moreover, it provides a platform for different regional authors to exchange scientific knowledge and generate enthusiasm for science and technology.
Download or read book Thermodynamic Properties of Solids written by S. L. Chaplot and published by John Wiley & Sons. This book was released on 2010-02-19 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a growing interest in the field of thermodynamic properties of solids due to the development of advanced experimental and modeling tools. Predicting structural phase transitions and thermodynamic properties find important applications in condensed matter and materials science research, as well as in interdisciplinary research involving geophysics and Earth Sciences. The present edited book, with contributions from leading researchers around the world, is aimed to meet the need of academic and industrial researchers, graduate students and non-specialists working in these fields. The book covers various experimental and theoretical techniques relevant to the subject.
Download or read book Thermodynamic and Dynamic Properties of Multicomponent Liquids written by Yanhua Zhou and published by . This book was released on 1997 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Studies of Thermal Transport Properties Using Molecular Dynamics Simulation Techniques written by Juraivan Ratanapisit and published by . This book was released on 1999 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Studies of Molecular Structures Molecular Dynamics and Thermodynamic Properties by Vibrational Spectroscopy written by and published by . This book was released on 1964 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Study of Silicon Thin Films Thermal Conductivity written by Carlos J. Gomes and published by . This book was released on 2005 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ionic Liquids written by Jun-ichi Kadokawa and published by BoD – Books on Demand. This book was released on 2013-01-23 with total page 710 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concerns with ionic liquids are one of the most interesting and rapidly developing areas in modern physical chemistry, materials science, technologies, and engineering. Increasing attention has also been paid to the use of ionic liquids in the research fields of biological aspects and natural resources. This book provides the forum for dissemination and exchange of up-to-date scientific information on theoretical, generic, and applied areas of ionic liquids. It, therefore, tends to review recent progresses in ionic liquid research on fundamental properties, solvents and catalysts in organic reactions, biological applications, providing energies and fuels, biomass conversions, functional materials, and other applications. I trust that this book will provide an active source of information for research in ionic liquid science and engineering.
Download or read book Thermal Properties of Nanofluids written by Taher Armaghani and published by . This book was released on 2024-10-23 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents emerging prospects of understanding and controlling thermophysical properties at the nanoscale. It covers a comprehensive study of recent progress concerning these properties from the solid state to colloids and, above all, a different look at the effect of temperature on nanofluids thermal conducting.
