Understanding soft condensed matter via modeling and computation PDF
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Vol. 3 Series in Soft Condensed Matter Hu UNDERSTANDING SOFT CONDENSED MATTER Shi VIA MODELING AND COMPUTATION Vol. 3 Series in Soft Condensed Matter U N D E V R I A S T M A All living organisms consist of soft matter. For this reason alone, Editors O N it is important to be able to understand and predict the structural D D E I Wenbing Hu • An-Chang Shi and dynamical properties of soft materials such as polymers, L N I G surfactants, colloids, granular matter and liquids crystals. To N S G O achieve a better understanding of soft matter, three different A F approaches have to be integrated: experiment, theory and N T UNDERSTANDING D C simulation. This book focuses on the third approach — but C O always in the context of the other two. O N SOFT CONDENSED MATTER M D E P N U S T E VIA MODELING AND A D T I M O N A COMPUTATION T T E R ISBN-13 978-981-4295-58-1 ISBN-10 981-4295-58-2 World Scientific ,!7IJ8B4-cjffib! World Scientific www.worldscientific.com 7642 hc 7642.Alvin.CC.indd 1 11/24/10 2:03 PM UNDERSTANDING SOFT CONDENSED MATTER VIA MODELING AND COMPUTATION Vol. 3 Series in Soft Condensed Matter UNDERSTANDING SOFT CONDENSED MATTER VIA MODELING AND COMPUTATION Editors Wenbing Hu Nanjing University, China An-Chang Shi McMaster University, Canada World Scientific NEW JERSEY • LONDON • SINGAPORE • BEIJING • SHANGHAI • HONG KONG • TAIPEI • CHENNAI SERIES IN SOFT CONDENSED MATTER ISSN: 1793-737X Founding Advisor: Series Editors: Pierre-Gilles de Gennes David Andelman (1932–2007) Tel-Aviv University Nobel Prize in Physics 1991 Tel-Aviv, Israel Collège de France Günter Reiter Paris, France Universität Freiburg Freiburg, Germany Published: Vol. 1 Polymer Thin Films edited by Ophelia K. C. Tsui and Thomas P. Russell Vol. 2 Polymers, Liquids and Colloids in Electric Fields: Interfacial Instabilities, Orientation and Phase Transitions edited by Yoav Tsori and Ullrich Steiner Vol. 3 Understanding Soft Condensed Matter via Modeling and Computation edited by Wenbing Hu and An-Chang Shi Alvin - Understanding Soft Condensed.pmd 2 9/29/2010, 11:40 AM Published by World Scientific Publishing Co. Pte. Ltd. 5 Toh Tuck Link, Singapore 596224 USA office: 27 Warren Street, Suite 401-402, Hackensack, NJ 07601 UK office: 57 Shelton Street, Covent Garden, London WC2H 9HE British Library Cataloguing-in-Publication Data A catalogue record for this book is available from the British Library. UNDERSTANDING SOFT CONDENSED MATTER VIA MODELING AND COMPUTATION Series in Soft Condensed Matter — Vol. 3 Copyright © 2011 by World Scientific Publishing Co. Pte. Ltd. All rights reserved. This book, or parts thereof, may not be reproduced in any form or by any means, electronic or mechanical, including photocopying, recording or any information storage and retrieval system now known or to be invented, without written permission from the Publisher. For photocopying of material in this volume, please pay a copying fee through the Copyright Clearance Center, Inc., 222 Rosewood Drive, Danvers, MA 01923, USA. In this case permission to photocopy is not required from the publisher. ISBN-13 978-981-4295-58-1 ISBN-10 981-4295-58-2 Printed in Singapore. Alvin - Understanding Soft Condensed.pmd 1 9/29/2010, 11:40 AM September29,2010 13:44 WorldScienti(cid:12)cReviewVolume-9inx6in 00c-foreword Foreword The study of Soft Condensed Matter has stimulated fruitful interactions between physicists, chemists, and engineers, and is now reaching out to biologists.Abroadinterdisciplinarycommunityinvolvingalltheseareasof sciencehasemergedoverthelast30years,andwithitourknowledgeofSoft CondensedMatterhasgrownconsiderablywiththeactiveinvestigationsof polymers, supramolecular assemblies of designed organic molecules, liquid crystals, colloids, lyotropic systems, emulsions, biopolymers and biomem- branes,amongothers.TakingintoaccountthatresearchinSoftCondensed Matter involves ideas coming from physics, chemistry, materials science as well as biology, this series may form a bridge between all these disciplines with the aim to providea comprehensiveand substantial understanding of a broad spectrum of phenomena relevant to Soft Condensed Matter. The present Book Series, initiated by the late Pierre-Gilles de Gennes, comprises independent book volumes that touch on a wide and diverse rangeoftopicsofcurrentinterestandimportance,coveringalargenumber of diverse aspects, both theoretical and experimental, in all areas of Soft CondensedMatter.Thesevolumeswillbeedited booksonadvancedtopics with contributions by various authors and monographs in a lighter style, written by experts in the corresponding areas. The Book Series mainly addresses graduate students and junior researchers as an introduction to new (cid:12)elds, but it should also be useful to experienced people who want to obtain a general idea on a certain topic or may consider a change of their (cid:12)eld of research. This Book Series aims to provide a comprehensive and instructive overview of all Soft Condensed Matter phenomena. The present volume of this Book Series, edited by Wenbing Hu and An-ChangShi,providesathoroughsetofexamplesforthepowerofmodel- ing and computer simulations of Soft Condensed Matter. Each chapter addresses a di(cid:11)erent technique or system, but as an ensemble, all con- tributionsprovideevidenceonhowsimulationapproachescancomplement v September29,2010 13:44 WorldScienti(cid:12)cReviewVolume-9inx6in 00c-foreword vi Foreword theory and experiment, bridging the gap between atomistic models and coarse-grainedones. The diversity of the selected (cid:12)elds is representativeto the large spectrum of Soft Condensed Matter. As special e(cid:11)ort has been made to reviewimportantconcepts and simulationtechniques onan intro- ductory level, we expect that this volume will serve as a useful guide to graduatestudentsandyounginvestigatorswhoaimtogetabroadoverview onmodelingapproachesandsimulationtechniquesusedforSoftCondensed Matter. Within the next few years, our Series on Soft Condensed Matter will grow continuously and eventually cover the whole spectrum of phenomena in Soft Condensed Matter. We hope that many interested colleagues and scientists will participate and pro(cid:12)t from these endeavours. David Andelman and Gu(cid:127)nter Reiter Series Editors September29,2010 13:45 WorldScienti(cid:12)cReviewVolume-9inx6in 00d-preface Preface Softcondensedmatterphysicsisconcernedwiththestudyofsoftmaterials. Examples of soft materials are polymers, bio-macromolecules, liquid crys- tals,surfactantsolutions,colloidalsuspensions,andlipids. Theterritoryof thesematerialsextendstoplastics,rubber,textiles,pharmaceuticals,food- stu(cid:11)s and biomaterials, which are important and useful materials for our daily life and high-tech industries. Furthermore, soft materials provide the ground for the birth of new physics based on the theme of softness, malle- ability and fragility. At the extreme, all living organisms can be regarded as soft matter. For these reasons, it is important to be able to understand and predict the structural and dynamical properties of soft materials. The present volume of the book series in soft condensed matter focuses on the modeling and simulation of soft matter, as an essential investigation often concerted with the e(cid:11)orts of experiment and theory. One of the advantages of computer simulations is that they allow us to varycontrollingparametersofmicroscopicmodelsandtovisualizephysical processes in detail. This makes the simulation approach particularly valu- ableinthestudyofcomplexphysiochemicalsystemssuchassoftcondensed matter. Although simulations of a given physiochemical system are ideally carried out on atomistic models, using this approach for macroscopic sys- temssetsthedemandforustotrackahugenumberofparticles,oftheorder of 1023 or so, which is a formidable task even for current computational abilities. In order to overcome this di(cid:14)culty, a variety of coarse-grained models have been developed. The tasks of modeling and simulation are two-fold:todevelopmodelparametersinthecoarse-grainedmodelsarising from atomistic models, and to understand structure and dynamics of soft matter from simulations of the coarse-grained models. Both tasks require thedevelopmentofsophisticatedsimulationmethodologiesandalgorithms. This book collects a set of mini-reviews on a number of topics in soft condensed matter physics, emphasizing the advantages of simulation vii September29,2010 13:45 WorldScienti(cid:12)cReviewVolume-9inx6in 00d-preface viii Preface approaches. Each mini-review demonstrates how a carefully chosen algo- rithm leads to the understanding of some key properties of soft matter. Because the book is aimed at non-specialists, topics in each chapter are placed in a broader context combining experimental and theoretical approacheswhile technical issues are discussed at an introductory level. Thecontentofthisbookcanberoughlydividedinto(cid:12)veparts,covering colloids, polymers, bio-macromolecules, liquid crystals and (cid:13)uid droplets. Usingthesevarioussoftmattersystemsasaplatform,anumberofsimula- tion techniques are introduced, including molecular dynamics simulations, Monte Carlo simulations, self-consistent (cid:12)eld theory, density functional theory, quantum chemistry modeling, and (cid:12)nite element method of (cid:13)uid mechanics. The(cid:12)rstpartbeginswithabriefoverviewbyDaanFrenkelontheroleof computer simulations in the study of soft matter, in particular, of colloids. The rationale of this approach is based on the fact that the weakness of cohesive energies of soft matter allows the entropic forces to drive phase transitions. This intrinsic feature of soft matter can be captured by an extension of the classical density functional theory, which is introduced by HartmutLo(cid:127)weninthesecondchapter.Thenon-equilibriumproblemsofsoft matter, like colloids, liquid crystals and polymer solutions can be tackled by the dynamic density functional theory derived from the Smoluchowski equation. Thesecondpartfocusesonphaseseparationandcrystallizationinpoly- meric systems. Marcus Mu(cid:127)ller (cid:12)rst describes the modeling of liquid{liquid demixing in polymer blends and solutions, as well as simulations of inter- facial properties, phase boundaries in con(cid:12)ned geometries, and wetting. Then, Feng Qiu et al. present an introduction to the self-consistent-(cid:12)eld theory (SCFT) for the study of the phase behavior of block copolymers, focusing on a new generic reciprocal-space method for the discovery of ordered block copolymer phases. Furthermore, Toshihiro Kawakatsuintro- duces the recent development of dynamic SCFT in the study of non- equilibrium behaviors of diblock copolymers with various geometries of microdomains.Turningtopolymercrystallization,TakashiYamamotocom- bines molecular dynamics and Monte Carlo simulations to study crystal- lization of helical polymers, using isotactic polypropylene as the model system to demonstrate the relationship between the molecular chirality and the symmetry of the lattice. Finally, Wenbing Hu presents a study of the interplay of liquid{liquid demixing and polymer crystallization in multi-componentsystems.DynamicMonteCarlosimulationsareperformed September29,2010 13:45 WorldScienti(cid:12)cReviewVolume-9inx6in 00d-preface Preface ix according to thermodynamic designs of interplay based on a mean-(cid:12)eld theory. The third part of the book focuses on modeling and simulation of biologically important macromolecules containing hydrophobic interac- tions,hydrogenbondingandelectrostatics.Chwen-YangShewandKenichi Yoshikawa make a comparison between experiments and modeling on col- lapsetransitionofagiantDNA.Thee(cid:11)ectsofchainrigidity,chargedensity, inter- and intra-molecular segregation, and temperature have been exten- sively studied. Jing Ma et al. present techniques combining quantum and molecularmechanicsforthemodelingofhydrogenbondinginsolvatedlong oligomers and cyclic peptides. Naji et al. discuss the unusual features of electrostatic interactions between macromolecules. In the fourth part, Rauzah Hashim presents a survey of computer simulations of liquid crystals. Five classes of modeling have been identi- (cid:12)ed, followedwithapplicationsofvariantsandhybridmodelsderivedfrom these classes to elucidate the nature of mesophases and their relationships with molecular geometries and intermolecular forces. In the last part, James J. Feng et al. introduce (cid:12)nite element com- putations on the basis of di(cid:11)use-interface theory, demonstrating unusual behavior of interfaces between complex (cid:13)uids. Two examples are partial coalescence of a droplet on a planar interface, and the self-assembly of droplets suspended in a nematic liquid crystal. We expect that this book will be bene(cid:12)cial to those readers working in the interdisciplinary area of soft matter physics and biophysics with some backgroundinphysics,chemistry,biologicalsciencesandmaterialssciences. Webelievethattheselectedcontributionsonthewholere(cid:13)ectthediversity of recent research activities in soft condensed matter, and provide useful guidance to graduate students and young investigators who are starting their researchcareer in modeling and simulation of soft matter. Editors Wenbing Hu Nanjing, Jiangsu Province, China An-Chang Shi Hamilton, Ontario, Canada
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