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Modelling of soft matter: Soft Matter, 2009, 22, 4341-4583
Read the modelling of soft matter themed issue here
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Contents list for Soft Matter, issue 22, 2009
Front cover
Soft Matter, 2009, 5, 4341
DOI: 10.1039/b921945p
Inside front cover
Soft Matter, 2009, 5, 4342
DOI: 10.1039/b921946n
Contents
Soft Matter, 2009, 5, 4343
DOI: 10.1039/b921948j
Editorial
Themed issue: modelling of soft matter
Soft Matter, 2009, 5, 4355
DOI: 10.1039/b920305m
This themed issue of Soft Matter highlights some of the latest research in modelling of soft matter. Guest editor Mark Wilson introduces this rapidly advancing field and the articles in the issue.
Reviews
Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back
Christine Peter and Kurt Kremer,
Soft Matter, 2009, 5, 4357
DOI: 10.1039/b912027k
Multiscale simulation methods combine and systematically link several simulation hierarchies so that one can investigate phenomena in soft matter systems on a wide range of length- and time-scales.
Review of multi-scale particulate simulation of the rheology of wormlike micellar fluids
J. T. Padding, W. J. Briels, M. R. Stukan and E. S. Boek,
Soft Matter, 2009, 5, 4367
DOI: 10.1039/b911329k
Simulations of wormlike micelles may be performed on many different scales. We review a methodology which provides the link between the chemistry of surfactants and large scale structure and nonlinear rheology.
Simulations of confined suspension flow at multiple length scales
R. G. M. van der Sman,
Soft Matter, 2009, 5, 4376
DOI: 10.1039/b915749m
Simulation methods which address suspension flows at different length scales are reviewed. The multiscale problem of confined suspension flow in fractionation and sorting application is taken as a guiding example.
Critical behavior of soft matter fluids in bulk and in random porous media: from Ising to random-field Ising universality
R. L. C. Vink,
Soft Matter, 2009, 5, 4388
DOI: 10.1039/b912135h
Soft matter systems with quenched disorder may well provide the ideal setting in which to unveil random-field behavior in fluids, shedding new light on de Gennes' famous conjecture.
Transient forces in flowing soft matter
W. J. Briels,
Soft Matter, 2009, 5, 4401
DOI: 10.1039/b911310j
Memory effects in coarse representations of soft matter are captured by a few additional variables giving rise to transient forces on the coarse coordinates.
Understanding polyelectrolyte multilayers: an open challenge for simulations
Juan J. Cerdà, Baofu Qiao and Christian Holm,
Soft Matter, 2009, 5, 4412
DOI: 10.1039/b912800j
Modelling the physical behaviour of polyelectrolyte multilayers is still in its infancy. We review the current status and present our ongoing work on this fascinating topic. Future challenges about PEM modelling are discussed.
Neutron flow-mapping: Multiscale modelling opens a new experimental window
Tom C. B. McLeish, Nigel Clarke, Eduardo de Luca, Lian R. Hutchings, Richard S. Graham, Tim Gough, Isabelle Grillo, Christine M. Fernyhough and Pierre Chambon,
Soft Matter, 2009, 5, 4426
DOI: 10.1039/b916288g
Neutron mapping of non-linear flows of polymers melts is becoming into a key tool in the development of molecular rheology. Here we review current progress and indicate future directions.
Effects of carbon nanoparticles on lipid membranes: a molecular simulation perspective
Luca Monticelli, Emppu Salonen, Pu Chun Ke and Ilpo Vattulainen,
Soft Matter, 2009, 5, 4433
DOI: 10.1039/b912310e
We review recent simulation studies of carbon nanoparticles interacting with lipid membranes, and also consider the related future challenges guided by experiments.
Papers
Shear rheology of amphiphilic cubic liquid crystals from large-scale kinetic lattice–Boltzmann simulations
R. S. Saksena and P. V. Coveney,
Soft Matter, 2009, 5, 4446
DOI: 10.1039/b911884e
Petascale lattice–Boltzmann simulations provide novel insight into the rheology of self-assembled amphiphilic mesophases and elucidate the role of defects.
Relaxation of an initially-stretched, tethered polymer under shear flow: a Brownian dynamics simulation
Gabriel O. Ibáñez-García and Simon Hanna,
Soft Matter, 2009, 5, 4464
DOI: 10.1039/b916087f
Stretched and tethered polymer chains show unusual relaxation under shear flow; after initial contraction, chains rotate and stretch before relaxing linearly with time.
Computer simulations of linear rigid particles that form chiral superstructures and tilted smectic phases
Fangyong Yan, Christopher Adam Hixson and David J. Earl,
Soft Matter, 2009, 5, 4477
DOI: 10.1039/b911359b
Linear particles patterned with attractive and repulsive sites self-assemble into chiral superstructures and a range of liquid crystalline phases, including tilted smectic phases.
Self assembled fullerene walls in di-mesogenic-C60 materials
Silvia Orlandi, Luca Muccioli, Matteo Ricci and Claudio Zannoni,
Soft Matter, 2009, 5, 4484
DOI: 10.1039/b911336c
Fullerene walls: simulations of the molecular organization of C60-dimesogenic calamitic and discotic compounds predict a spontaneous microsegregation of fullerene units in planar structures, which is very promising in terms of charge and energy transport optimization for solar cell applications.
Phase behavior of ditethered nanospheres
Christopher R. Iacovella and Sharon C. Glotzer,
Soft Matter, 2009, 5, 4492
DOI: 10.1039/b909669h
Ditethered nanospheres self assemble into a variety of highly ordered structures including binary diamond, NaCl, double gyroid, double diamond, tetragonal cylinders, and lamellae.
Phase behaviour of quasi-block copolymers: A DFT-based Monte-Carlo study
Kostas Ch. Daoulas, Anna Cavallo, Roy Shenhar and Marcus Müller,
Soft Matter, 2009, 5, 4499
DOI: 10.1039/b911364a
A modelling approach to quasi-block copolymers is presented. These novel materials combine 
living
and dead blocks, exhibiting an intricate phase behaviour depending on architecture, composition, and association constant magnitude.
Clockwise-directional circle swimmer moves counter-clockwise in Petri dish- and ring-like confinements
Sven van Teeffelen, Urs Zimmermann and Hartmut Löwen,
Soft Matter, 2009, 5, 4510
DOI: 10.1039/b911365g
A clockwise-directional circle swimmer swims counter-clockwise in Petri dish- and ring-like confinements. The inverted orientational sense of motion is attributed to the competition of different length scales.
Nematic braids: 2D entangled nematic liquid crystal colloids
Miha Ravnik and Slobodan 
umer,
Soft Matter, 2009, 5, 4520
DOI: 10.1039/b913065a
Nematic braids of delocalized entangled defect lines are demonstrated in confined nematic liquid crystal colloids as a novel direction for the assembly of robust regular colloidal structures.
Coarse-grained simulations of supported and unsupported lipid monolayers
Chenyue Xing and Roland Faller,
Soft Matter, 2009, 5, 4526
DOI: 10.1039/b912719d
We present comparative simulations of supported and free monolayers of phospholipids using different variants of the MARTINI model.
The freezing process of small lipid vesicles at molecular resolution
H. Jelger Risselada and Siewert J. Marrink,
Soft Matter, 2009, 5, 4531
DOI: 10.1039/b913210d
Freezing of small lipid vesicles is simulated at near-atomic resolution. Due to the strong curvature of the vesicles, formation of gel domains leads to a large distortion and may even cause rupture of the frozen vesicles.
Colloid–dendrimer complexation
Dominic A. Lenz, Ronald Blaak and Christos N. Likos,
Soft Matter, 2009, 5, 4542
DOI: 10.1039/b911357f
The flexibility of amphiphilic dendrimers allows them to get efficiently adsorbed on curved surfaces, demonstrated here in the case of a spherical colloidal particle.
Water permeation through stratum corneum lipid bilayers from atomistic simulations
Chinmay Das, Peter D. Olmsted and Massimo G. Noro,
Soft Matter, 2009, 5, 4549
DOI: 10.1039/b911257j
Using simulations to correctly incorporate the high free energy barrier for water transport through stratum corneum (top layer of the skin) lipids explains, quite simply, existing permeation experiments.
Hierarchical modeling of polymer permeation
Dominik Fritz, Claudia R. Herbers, Kurt Kremer and Nico F. A. van der Vegt,
Soft Matter, 2009, 5, 4556
DOI: 10.1039/b911713j
A general computational procedure for modeling molecular transport and thermodynamics in molten polymers is presented. Hierarchical simulations extend the scope and applicability of the procedure to complex soft matter systems.
Studying soft matter with soft potentials: fast lattice Monte Carlo simulations and corresponding lattice self-consistent field calculations
Qiang Wang,
Soft Matter, 2009, 5, 4564
DOI: 10.1039/b909078a
Fast lattice Monte Carlo (FLMC) simulations of confined homopolymers span from the single-chain case (C
0) all the way to the self-consistent field limit (LSCF C
), more than ten orders of magnitude in the invariant degree of polymerization.
Combined structural model of spider dragline silk
Roxana Ene, Periklis Papadopoulos and Friedrich Kremer,
Soft Matter, 2009, 5, 4568
DOI: 10.1039/b911159j
Using infrared spectroscopy and mechanical measurements it is possible to compare macroscopic and nanocrystal stress in spider silk and construct a quantitative structural model.
Flow injection of polymers into nanopores
A. P. Markesteijn, O. Berk Usta, Issam Ali, Anna C. Balazs and J. M. Yeomans,
Soft Matter, 2009, 5, 4575
DOI: 10.1039/b909208k
We confirm numerically the polymer blob model prediction, that the velocity flux needed to push a polymer into a narrow channel is length-independent, holds even for surprisingly short chains.
Back matter
Soft Matter, 2009, 5, 4580
DOI: 10.1039/b921949h
Back cover
Soft Matter, 2009, 5, 4583
DOI: 10.1039/b921950c
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