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A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely geometric way by means of semidirect products. This leads to a complex Hamiltonian system with a new Poisson bracket, which can be used in principle with any energy functional. The thermodynamic (irreversible) part is added as gradient dynamics, generated by derivatives of a dissipation potential, which makes the theory part of the GENERIC framework. Subsequently, Dynamic MaxEnt reductions are carried out, which lead to reduced GENERIC models for smaller sets of state variables. Eventually, standard engineering models are recovered as the low-level limits of the detailed theory. The theory is then compared to recent literature.
One common feature of new emerging technologies is the fusion of the very small (nano) scale and the large scale engineering. The classical environment provided by single scale theories, as for instance by the classical hydrodynamics, is not anymore satisfactory. The main challenge is to keep the important details while still be able to keep the overall picture and simplicity. It is the thermodynamics that addresses this challenge. Our main reason for writing this book is to explain such general viewpoint of thermodynamics and to illustrate it on a very wide range of examples. Contents Levels of description Hamiltonian mechanics Irreversible evolution Reversible and irreversible evolution Multicomponent systems Contact geometry Appendix: Mathematical aspects
In this book, Samohýl and Pekař offer a consistent and general non-equilibrium thermodynamic description for a model of chemically reacting mixtures. This type of model is frequently encountered in practice and up until now, chemically reacting systems (out of equilibrium) have rarely been described in books on non-equilibrium thermodynamics. Readers of this book benefit from the systematic development of the theory; this starts with general principles, going through the applications to single component fluid systems, and finishing with the theory of mixtures, including chemical reactions. The authors describe the simplest mixture model – the linear fluid – and highlight many practical and thermodynamically consistent equations for describing transport properties and reaction kinetics for this model. Further on in the book, the authors also describe more complex models. Samohýl and Pekař take special care to clearly explain all methodology and starting axioms and they also describe in detail applied assumptions and simplifications. This book is suitable for graduate students in chemistry, materials science and chemical engineering as well as professionals working in these and related areas.
Information necessary to solve scientific or engineering problems is often so vast, that the need arises to lump information together into a more manageable subset in order to proceed. The idea of lumping is one which is used, more or less consciously, in a large variety of fields. The thermodynamics and kinetic behavior of multicomponent mixtures is an area where the requirements of lumping have been clearly identified and the techniques and results of lumping have been analyzed in considerable detail. This book comprises the proceedings of a Symposium on Kinetic and Thermodynamic Lumping of Multicomponent Mixtures which was held at the American Chemical Society Meeting in Atlanta, GA, in April 1991. Papers presented at the symposium consisted of both invited and contributed papers. Each invited paper was a review of a subfield within the landscape of the symposium while the contributed papers contain detailed analyses of specific problems. The symposium brought together active researchers in this field to report on and discuss the progress which has been made in the lumping of mixtures of very many components for a number of different applications, and to identify the important problem areas which still remain. This volume will serve both as an introduction to anyone entering the field, and as a reference work for more experienced researchers.
One common feature of new emerging technologies is the fusion of the very small (nano) scale and the large scale engineering. The classical environment provided by single scale theories, as for instance by the classical hydrodynamics, is not anymore satisfactory. The main challenge is to keep the important details while still be able to keep the overall picture and simplicity. It is the thermodynamics that addresses this challenge. Our main reason for writing this book is to explain such general viewpoint of thermodynamics and to illustrate it on a very wide range of examples. Contents Levels of description Hamiltonian mechanics Irreversible evolution Reversible and irreversible evolution Multicomponent systems Contact geometry Appendix: Mathematical aspects
Despite the fact that the theory of mixtures has been part of non-equilibrium thermodynamics and engineering for a long time, it is far from complete. While it is well formulated and tested in the case of mechanical equilibrium (where only diffusion-like processes take place), the question how to properly describe homogeneous mixtures that flow with multiple independent velocities that still possess some inertia (before mechanical equilibrium is reached) is still open. Moreover, the mixtures can have several temperatures before they relax to a common value. In this paper, we derive a theory of mixtures from Hamiltonian mechanics in interaction with electromagnetic fields. The resulting evolution equations are then reduced to the case with only one momentum (classical irreversible thermodynamics), providing a generalization of the Maxwell-Stefan diffusion equations. In a next step, we reduce that description to the mechanical equilibrium (no momentum) and we illustrate the results on efficiency analysis, showing where in a concentration cell efficiency is lost. Finally, the theory of mixtures identifies the temperature difference between constituents as a possible new source of the Soret coefficient. For the sake of clarity, we restrict the presentation to the case of binary mixtures; the generalization is straightforward.
Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.
Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.