Foundations of Molecular Modeling and Simulation Select Papers from

This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 is the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation.

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Randall Q. Snurr Claire S. Adjiman David A. Kofke Editors

Foundations of Molecular Modeling and Simulation Select Papers from FOMMS 2015

Molecular Modeling and Simulation Applications and Perspectives

Series editor Edward Maginn, University of Notre Dame, Notre Dame, IN, USA

This series aims at providing a comprehensive collection of works on developments in molecular modeling and simulation, particularly as applied to the various research fields of engineering. The Series covers a broad range of topics related to modeling matter at the atomistic level. The series provides timely and detailed treatment of advanced methods and their application in a broad range of interrelated fields such as biomedical and biochemical engineering, chemical engineering, chemistry, molecular biology, mechanical engineering and materials science. The Series accepts both edited and authored works, including textbooks, monographs, reference works, and professional books. The series welcomes manuscripts concerned with developments in and applications of molecular modeling and simulation to contemporary research in myriad technological fields, including, but not limited to: • • • • • • • • • • • • • •

New Materials Development Process Engineering Fuel Engineering Combustion Polymer Engineering Biomechanics Biomaterials Fluid Flow and Modeling Nano and Micro Fluidics Nano and Micro Technology Thin Films Phase Equilibria Transport Properties Computational Biology

More information about this series at http://www.springer.com/series/13829

Randall Q. Snurr Claire S. Adjiman David A. Kofke •

Editors

Foundations of Molecular Modeling and Simulation Select Papers from FOMMS 2015

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Editors Randall Q. Snurr Department of Chemical and Biological Engineering Northwestern University Evanston, IL USA

David A. Kofke The State University of New York Buffalo, NY USA

Claire S. Adjiman Department of Chemical Engineering Imperial College London London UK

ISSN 2364-5083 ISSN 2364-5091 (electronic) Molecular Modeling and Simulation ISBN 978-981-10-1126-9 ISBN 978-981-10-1128-3 (eBook) DOI 10.1007/978-981-10-1128-3 Library of Congress Control Number: 2016939101 © Springer Science+Business Media Singapore 2016 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. The publisher, the authors and the editors are safe to assume that the advice and information in this book are