Coarse Graining of Molecular Models for Fluids in Porous Materials PDF Download

Author: Bradd Libby
Publisher:
ISBN:
Category : Chemical engineering
Languages : en
Pages :

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Author: John M Poate
Publisher: World Scientific
ISBN: 9814623075
Category : Science
Languages : en
Pages : 493

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Book Description
The field of pore scale phenomena is now emerging as one of the frontiers of science and many engineering disciplines. Transport phenomena in the subsurface of the earth play key roles in the energy and environmental domains. For example, the shale gas and oil boom is revolutionizing the world's energy portfolio. Pore scale phenomena from the nanoscale to mesoscale dominate the extraction of these resources. Similarly in the environmental domain, pore storage and pore-scale physics affect the availability of water resources and protecting its quality. Water flow and vapor transport in the pores near the land surface is critical to understanding soil water evaporation in the context of local and global hydrologic cycles affecting climate and climate change.Pore scale phenomena similarly play critical roles in the domain of materials science and biology. For example, many energy devices and membrane technologies are controlled by the physical and chemical properties of the pores. Identifying and analyzing the properties of these pores has emerged as a frontier of characterization science.This book provides, for the first time, a comprehensive overview of the fascinating interrelationship between engineering and science. The authors and contributors are recognized experts from the faculty of the Colorado School of Mines, Northwestern and Stanford. This book will appeal to earth and environmental scientists, materials scientists, physicists and chemists.

Author: Kambiz Vafai
Publisher: CRC Press
ISBN: 1420065424
Category : Medical
Languages : en
Pages : 602

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Presenting state-of-the-art research advancements, Porous Media: Applications in Biological Systems and Biotechnology explores innovative approaches to effectively apply existing porous media technologies to biomedical applications. In each peer-reviewed chapter, world-class scientists and engineers collaborate to address significant problems and d

Author: Juan Carlos Moreno-Piraján
Publisher: Springer Nature
ISBN: 3030659917
Category : Technology & Engineering
Languages : en
Pages : 363

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Book Description
This book is written in honor of Prof. Francisco Rodriguez-Reinoso, who has made significant contributions in the area of porous materials such as active carbons and graphenes. It details the preparation of porous materials, including carbonaceous, zeolitic, and siliceous materials, MOFs, aerogels, and xerogels, describing the characterization techniques and the interpretation of the results, and highlighting common errors that can occur during the process. This book subsequently presents the use of modeling based on thermodynamics to describe the materials. Lastly, it illustrates a number of current environmental protection applications in the context of both water and air.

Author: Malay K. Das
Publisher: Springer
ISBN: 3319698664
Category : Technology & Engineering
Languages : en
Pages : 250

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Book Description
This book is an ensemble of six major chapters, an introduction, and a closure on modeling transport phenomena in porous media with applications. Two of the six chapters explain the underlying theories, whereas the rest focus on new applications. Porous media transport is essentially a multi-scale process. Accordingly, the related theory described in the second and third chapters covers both continuum‐ and meso‐scale phenomena. Examining the continuum formulation imparts rigor to the empirical porous media models, while the mesoscopic model focuses on the physical processes within the pores. Porous media models are discussed in the context of a few important engineering applications. These include biomedical problems, gas hydrate reservoirs, regenerators, and fuel cells. The discussion reveals the strengths and weaknesses of existing models as well as future research directions.

Author: Gregory A. Voth
Publisher: CRC Press
ISBN: 1420059564
Category : Science
Languages : en
Pages : 492

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Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.

Author: Alexander N. Gorban
Publisher: Springer Science & Business Media
ISBN: 3540358889
Category : Science
Languages : en
Pages : 554

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Book Description
Model reduction and coarse-graining are important in many areas of science and engineering. How does a system with many degrees of freedom become one with fewer? How can a reversible micro-description be adapted to the dissipative macroscopic model? These crucial questions, as well as many other related problems, are discussed in this book. All contributions are by experts whose specialities span a wide range of fields within science and engineering.

Author:
Publisher:
ISBN:
Category : Chemistry, Technical
Languages : en
Pages : 528

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Author: James D. Kubicki
Publisher: John Wiley & Sons
ISBN: 1118845080
Category : Science
Languages : en
Pages : 436

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Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.

Author: Dick Bedeaux
Publisher: Frontiers Media SA
ISBN: 288963535X
Category :
Languages : en
Pages : 174

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