Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments PDF Download
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Author: Heribert Reis
Publisher: Frontiers Media SA
ISBN: 2889764109
Category : Science
Languages : en
Pages : 130
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Book Description
Author: Heribert Reis
Publisher: Frontiers Media SA
ISBN: 2889764109
Category : Science
Languages : en
Pages : 130
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Book Description
Author: Sylvio Canuto
Publisher: Springer Science & Business Media
ISBN: 1402082703
Category : Science
Languages : en
Pages : 536
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Book Description
This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.
Author: Jacob Fish
Publisher: Oxford University Press
ISBN: 0199233853
Category : Mathematics
Languages : en
Pages : 631
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Book Description
Small scale features and processes occurring at nanometer and femtosecond scales have a profound impact on what happens at a larger scale and over an extensive period of time. The primary objective of this volume is to reflect the state-of-the-art in multiscale mathematics, modeling, and simulations and to address the following barriers: What is the information that needs to be transferred from one model or scale to another and what physical principles must be satisfied during thetransfer of information? What are the optimal ways to achieve such transfer of information? How can variability of physical parameters at multiple scales be quantified and how can it be accounted for to ensure design robustness?The multiscale approaches in space and time presented in this volume are grouped into two main categories: information-passing and concurrent. In the concurrent approaches various scales are simultaneously resolved, whereas in the information-passing methods the fine scale is modeled and its gross response is infused into the continuum scale. The issue of reliability of multiscale modeling and simulation tools which focus on a hierarchy of multiscale models and an a posteriori model of errorestimation including uncertainty quantification, is discussed in several chapters. Component software that can be effectively combined to address a wide range of multiscale simulations is also described. Applications range from advanced materials to nanoelectromechanical systems (NEMS), biologicalsystems, and nanoporous catalysts where physical phenomena operates across 12 orders of magnitude in time scales and 10 orders of magnitude in spatial scales.This volume is a valuable reference book for scientists, engineers and graduate students practicing in traditional engineering and science disciplines as well as in emerging fields of nanotechnology, biotechnology, microelectronics and energy.
Author: Indian National Science Academy
Publisher:
ISBN:
Category : Biology
Languages : en
Pages : 368
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Book Description
Author: Indian National Science Academy
Publisher:
ISBN:
Category : Biology
Languages : en
Pages : 364
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Book Description
Author: Werner Gans
Publisher: Springer Science & Business Media
ISBN: 9780306459221
Category : Science
Languages : en
Pages : 188
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Book Description
Proceedings of the Second Structural Chemistry Indaba held in Kruger Park, South Africa, August 3-8, 1997
Author:
Publisher:
ISBN:
Category : Aeronautics
Languages : en
Pages : 500
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Book Description
Author: Martin Thomas
Publisher: Springer
ISBN: 331949628X
Category : Science
Languages : en
Pages : 212
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Book Description
This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.
Author: Terje A. Skotheim
Publisher: CRC Press
ISBN: 1420043617
Category : Technology & Engineering
Languages : en
Pages : 664
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Book Description
Many significant fundamental concepts and practical applications have developed since the publication of the best-selling second edition of the Handbook of Conducting Polymers. Now divided into two books, the third edition continues to retain the excellent expertise of the editors and world-renowned contributors while providing superior coverage of
Author: Terje A. Skotheim
Publisher: CRC Press
ISBN: 1420095293
Category : Technology & Engineering
Languages : en
Pages : 1692
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Book Description
Learn how recent advances are fueling new possibilities in textiles, optics, electronics, and biomedicine! As the field of conjugated, electrically conducting, and electroactive polymers has grown, the Handbook of Conducting Polymers has been there to document and celebrate these changes along the way. Now split into two vo
