Multiscale Modelling of Soft Matter

Faraday Discussions No 144
Auflage. Auflage 2010
ISBN: 978-1-84755-039-2
Verlag: RSC Publishing

Buch, Englisch, 492 Seiten, Format (B × H): 163 mm x 235 mm, Gewicht: 821 g

This volume focuses on multiscale modelling: crossing the boundaries from atomistic studies of relatively small systems, to tackle larger systems where the properties of interest can only be studied at longer distances and longer time-scales. Many of the ideas of multiscale modelling cross traditional boundaries and this meeting brought together scientists from several different fields of modelling to discuss state of the art modelling of membranes, colloids, polymers and proteins. The following themes were included in the discussion: -Polymers: including microphase separation and self-assembly -Colloids: including the prediction of phases and phase diagrams -Mesophases: including liquid crystals, novel phases, self-assembled structures and the links between molecular structure and bulk properties -Membranes: including collective processes in lipid and surfactant systems -Methodology for multiscale simulations: including methods for moving between scales and for bridging different time and length scales

Fachgebiete

• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

- Multiscale simulation of soft matter systems

- Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts

- Systematic coarse-graining of molecular models by the Newton inversion method

- Mesoscale modelling of polyelectrolyte electrophoresis

- Kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts

- General discussion

- Simulations of theoretically informed coarse grain models of polymeric systems

- A simple coarse-grained model for self-assembling silk-like protein fibers

- Phase behavior of low-functionality, telechelic star block copolymers

- Mesoscopic modelling of colloids in chiral nematics

- A molecular level simulation of a twisted nematic cell

- Lyotropic self-assembly mechanism of T-shaped polyphilic molecules

- General discussion

- Coarse-grained simulations of charge, current and flow in heterogeneous media

- Multi-particle collision dynamics simulations of sedimenting colloidal dispersions in confinement

- Can the isotropic-smectic transition of colloidal hard rods occur via nucleation and growth?

- Multi-scale simulation of asphaltene aggregation and deposition in capillary flow

- The crossover from single file to Fickian diffusion

- Mori–Zwanzig formalism as a practical computational tool

- General discussion

- Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales

- Towards an understanding of membrane-mediated protein---protein interactions

- Measuring excess free energies of self-assembled membrane structures

- Lateral pressure profiles in lipid monolayers

- Concerted diffusion of lipids in raft-like membranes

- Membrane poration by antimicrobial peptides combining atomistic and coarse-grained descriptions

- General discussion

- Concluding remarks

Über Autor(innen)

Faraday Discussions documents a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned. The latest (2012) impact factor of Faraday Discussions is 3.82.