Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
8.0
4.7
Journals
Polymers
Special Issues
Multiscale Simulations in Soft Matter
polymers-logo
Submit to Polymers Review for Polymers Propose a Special Issue

Journal Menu

► Journal Menu

Journal Browser

► Journal Browser
share announcement

Multiscale Simulations in Soft Matter

A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Physics and Theory".

Deadline for manuscript submissions: closed (31 March 2013) | Viewed by 72151

Special Issue Editor

Prof. Dr. Martin Kröger

E-Mail Website
Guest Editor
Polymer Physics, Department of Materials, ETH Zurich, Leopold-Ruzicka-Weg 4, CH-8093 Zurich, Switzerland
Interests: polymer physics; computational physics; applied mathematics; stochastic differential equations; coarse-graining; biophysics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Multiscale modeling is interdisciplinary. Dynamics of complex, soft and biological materials typically exhibits large-scale, ultra-slow time evolution which can easily become several orders larger than typical microscopic length and time scales. Concepts and effective simulation methods bridging between different length and time scales are strongly desired. This issue aims to review the current state of the art in multi-scale simulations for bio- and soft materials and to highlight latest advances in applications and methodologies. The topical themes include computational methods for intermolecular forces, computational modelings for fluids, bio- and soft materials, coarse-graining methods, hybrid methods of micro/meso/macro simulations, non-equilibrium simulations, etc.

Prof. Dr. Martin Kröger
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Polymers is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue polices can be found here.

Published Papers (6 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

Jump to: Review

13847 KiB  
Article
Coarse-Grained Models for Protein-Cell Membrane Interactions
by Ryan Bradley and Ravi Radhakrishnan
Polymers 2013, 5(3), 890-936; https://doi.org/10.3390/polym5030890 - 2 Jul 2013
Cited by 47 | Viewed by 17504
Abstract
The physiological properties of biological soft matter are the product of collective interactions, which span many time and length scales. Recent computational modeling efforts have helped illuminate experiments that characterize the ways in which proteins modulate membrane physics. Linking these models across time [...] Read more.
The physiological properties of biological soft matter are the product of collective interactions, which span many time and length scales. Recent computational modeling efforts have helped illuminate experiments that characterize the ways in which proteins modulate membrane physics. Linking these models across time and length scales in a multiscale model explains how atomistic information propagates to larger scales. This paper reviews continuum modeling and coarse-grained molecular dynamics methods, which connect atomistic simulations and single-molecule experiments with the observed microscopic or mesoscale properties of soft-matter systems essential to our understanding of cells, particularly those involved in sculpting and remodeling cell membranes. Full article
(This article belongs to the Special Issue Multiscale Simulations in Soft Matter)
►▼ Show Figures

Figure 1

23476 KiB  
Article
A Multiscale Mechanical Model for Plant Tissue Stiffness
by Tanvir R. Faisal, Alejandro D. Rey and Damiano Pasini
Polymers 2013, 5(2), 730-750; https://doi.org/10.3390/polym5020730 - 10 Jun 2013
Cited by 17 | Viewed by 11067
Abstract
Plant petioles and stems are hierarchical cellular structures, displaying structuralfeatures defined at multiple length scales. The current work focuses on the multi-scalemodelling of plant tissue, considering two orders of structural hierarchy, cell wall and tissue.The stiffness of plant tissue is largely governed by [...] Read more.
Plant petioles and stems are hierarchical cellular structures, displaying structuralfeatures defined at multiple length scales. The current work focuses on the multi-scalemodelling of plant tissue, considering two orders of structural hierarchy, cell wall and tissue.The stiffness of plant tissue is largely governed by the geometry of the tissue cells, thecomposition of the cell wall and the structural properties of its constituents. The cell wallis analogous to a fiber reinforced composite, where the cellulose microfibril (CMF) is theload bearing component. For multilayered cell wall, the microfibril angle (MFA) in themiddle layer of the secondary cell wall (S2 layer) largely affects the longitudinal stiffnessfor values up to 40o. The MFA in turn influences the overall wall stiffness. In this work,the effective stiffness of a model system based on collenchyma cell wall of a dicotyledonousplant, the Rheum rhabarbarum, is computed considering generic MFA and volume fractions.At the cellular level, a 2-D Finite Edge Centroidal Voronoi tessellation (FECVT) has beendeveloped and implemented to generate the non-periodic microstructure of the plant tissue.The effective elastic properties of the cellular tissue are obtained through finite elementanalysis (FEA) of the Voronoi model coupled with the cell wall properties. The stiffness ofthe hierarchically modeled tissue is critically important in determining the overall structuralproperties of plant petioles and stems. Full article
(This article belongs to the Special Issue Multiscale Simulations in Soft Matter)
►▼ Show Figures

Graphical abstract

489 KiB  
Article
Fluctuating Entanglements in Single-Chain Mean-Field Models
by Jay D. Schieber, Tsutomu Indei and Rudi J. A. Steenbakkers
Polymers 2013, 5(2), 643-678; https://doi.org/10.3390/polym5020643 - 3 Jun 2013
Cited by 23 | Viewed by 6880
Abstract
We consider four criteria of acceptability for single-chain mean-field entangled polymer models: consistency with a multi-chain level of description, consistency with nonequilibrium thermodynamics, consistency with the stress-optic rule, and self-consistency between Green–Kubo predictions and linear viscoelastic predictions for infinitesimally driven systems. Each of [...] Read more.
We consider four criteria of acceptability for single-chain mean-field entangled polymer models: consistency with a multi-chain level of description, consistency with nonequilibrium thermodynamics, consistency with the stress-optic rule, and self-consistency between Green–Kubo predictions and linear viscoelastic predictions for infinitesimally driven systems. Each of these topics has been considered independently elsewhere. However, we are aware of no molecular entanglement model that satisfies all four criteria simultaneously. Here we show that an idea from Ronca and Allegra, generalized to arbitrary flows, can be implemented in a slip-link model to create a model that does satisfy all four criteria. Aside from the direct benefits of agreement, the result modifies the relation between the initial relaxation modulus G(0) and the entanglement molecular weight Me. If this implementation is correct, current estimates for Me would require modification that brings their values more in line with estimates based on topological analysis of molecular dynamics simulations. Full article
(This article belongs to the Special Issue Multiscale Simulations in Soft Matter)
►▼ Show Figures

Figure 1

312 KiB  
Article
Energetic and Entropic Contributions to the Landau–de Gennes Potential for Gay–Berne Models of Liquid Crystals
by Bhaskar Gupta and Patrick Ilg
Polymers 2013, 5(2), 328-343; https://doi.org/10.3390/polym5020328 - 27 Mar 2013
Cited by 7 | Viewed by 8744
Abstract
The Landau–de Gennes theory provides a successful macroscopic description of nematics. Cornerstone of this theory is a phenomenological expression for the effective free energy as a function of the orientational order parameter. Here, we show how such a macroscopic Landau–de Gennes free energy [...] Read more.
The Landau–de Gennes theory provides a successful macroscopic description of nematics. Cornerstone of this theory is a phenomenological expression for the effective free energy as a function of the orientational order parameter. Here, we show how such a macroscopic Landau–de Gennes free energy can systematically be constructed for a microscopic model of liquid crystals formed by interacting mesogens. For the specific example of the Gay–Berne model, we obtain an enhanced free energy that reduces to the familiar Landau–de Gennes expression in the limit of weak ordering. By carefully separating energetic and entropic contributions to the free energy, our approach reconciles the two traditional views on the isotropic–nematic transition of Maier–Saupe and Onsager, attributing the driving mechanism to attractive interactions and entropic effects, respectively. Full article
(This article belongs to the Special Issue Multiscale Simulations in Soft Matter)
►▼ Show Figures

Figure 1

1819 KiB  
Article
Multiscale Modeling of Chemical Vapor Deposition (CVD) Apparatus: Simulations and Approximations
by Juergen Geiser
Polymers 2013, 5(1), 142-160; https://doi.org/10.3390/polym5010142 - 5 Feb 2013
Cited by 11 | Viewed by 5917
Abstract
We are motivated to compute delicate chemical vapor deposition (CVD) processes. Such processes are used to deposit thin films of metallic or ceramic materials, such as SiC or a mixture of SiC and TiC. For practical simulations and for studying the characteristics in [...] Read more.
We are motivated to compute delicate chemical vapor deposition (CVD) processes. Such processes are used to deposit thin films of metallic or ceramic materials, such as SiC or a mixture of SiC and TiC. For practical simulations and for studying the characteristics in the deposition area, we have to deal with delicate multiscale models. We propose a multiscale model based on two different software packages. The large scales are simulated with computational fluid dynamics (CFD) software based on the transportreaction model (or macroscopic model), and the small scales are simulated with ordinary differential equations (ODE) software based on the reactive precursor gas model (or microscopic model). Our contribution is to upscale the correlation of the underlying microscale species to the macroscopic model and reformulate the fast reaction model. We obtain a computable model and apply a standard CFD software code without losing the information of the fast processes. For the multiscale model, we present numerical results of a real-life deposition process. Full article
(This article belongs to the Special Issue Multiscale Simulations in Soft Matter)
►▼ Show Figures

Figure 1

Review

Jump to: Research

3813 KiB  
Review
Challenges in Multiscale Modeling of Polymer Dynamics
by Ying Li, Brendan C. Abberton, Martin Kröger and Wing Kam Liu
Polymers 2013, 5(2), 751-832; https://doi.org/10.3390/polym5020751 - 13 Jun 2013
Cited by 176 | Viewed by 20799
Abstract
The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the [...] Read more.
The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale modeling of polymeric materials and how these methods can help us to optimize and design new polymeric materials. Full article
(This article belongs to the Special Issue Multiscale Simulations in Soft Matter)
►▼ Show Figures

Graphical abstract

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-6
Back to TopTop