Prev. Article Next Article Table of Contents

Article

Multiscale Computer Simulation Studies of Water-Based Montmorillonite/Poly(ethylene oxide) Nanocomposites

Figures
Citing Articles

Your current credentials do not allow retrieval of the full text.

Purchase the full-text

PDF/HTML,
figures/images,
references and tables,
(where available)

Radovan Toth†, Dirk-Jan Voorn‡, Jan-Willem Handgraaf§, Johannes G. E. M. Fraaije§

, Maurizio Fermeglia†, Sabrina Pricl† and Paola Posocco*†

^† Molecular Simulation Engineering (MOSE) Laboratory, Department of Chemical Engineering (DICAMP), University of Trieste, 34127 Trieste, Italy

^‡ Fluor Consultants B.V., 3088EA Rotterdam, The Netherlands

^§ Culgi B.V., 2300 AN Leiden, The Netherlands

Leiden Institute of Chemistry, Soft Matter Chemistry, Gorlaeus Laboratories, Universiteit Leiden, 2333 CC Leiden, The Netherlands

Macromolecules, 2009, 42 (21), pp 8260–8270

DOI: 10.1021/ma901584w

Publication Date (Web): October 6, 2009

*To whom correspondence should be addressed. E-mail: posocco@dicamp.units.it.

Section:

Plastics Fabrication and Uses

Abstract

This work presents a multiscale computational approach to probe the behavior of polymer/clay nanocomposites based on poly(ethylene oxide) (PEO)/montmorillonite (MMT) as obtained from water intercalation. In details, our modeling recipe is based on four sequential steps: (a) atomistic molecular dynamics simulations to derive interaction energy values among all system components; (b) mapping of these values onto mesoscale dissipative particle dynamics parameters; (c) mesoscopic simulations to determine system density distributions and morphologies (i.e., intercalated vs exfoliated); (d) simulations at finite-element levels to calculate the relative macroscopic properties. The entire computational procedure has been applied to four PEO/MMT systems with PEO chains of different molecular weight (750, 1100, 2000, and 5000), and thermal and electrical characteristics were predicted in excellent agreement with the available experimental data. Importantly, our methodology constitutes a truly integrated multiscale modeling approach, in which no “learning against experiment” has been performed in any step of the computational recipe.

View: Full Text HTML | Hi-Res PDF | PDF w/ Links

Citing Articles

View all 2 citing articles

Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.

This article has been cited by 2 ACS Journal articles (2 most recent appear below).

Multiscale Simulation Study on the Curing Reaction and the Network Structure in a Typical Epoxy System
Hong Liu, Min Li, Zhong-Yuan Lu, Zuo-Guang Zhang, Chia-Chung Sun, and Tian Cui
Macromolecules2011 44 (21), 8650-8660
- Multiscale Simulation Study on the Curing Reaction and the Network Structure in a Typical Epoxy System
  Hong Liu, Min Li, Zhong-Yuan Lu, Zuo-Guang Zhang, Chia-Chung Sun, and Tian Cui
  Macromolecules2011 44 (21), 8650-8660
  We propose a multiscale simulation strategy to study the interplay between diffusion and curing reaction on the network formation and the corresponding mechanical properties of epoxy resins. Atomistic molecular dynamics simulations are first used to ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces
Jan-Willem Handgraaf, Ruben Serral Gracia, Shyamal K. Nath, Zhong Chen, Shih-Hung Chou, Richard B. Ross, Nate E. Schultz, and Johannes G. E. M. Fraaije
Macromolecules2011 44 (4), 1053-1061
- A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces
  Jan-Willem Handgraaf, Ruben Serral Gracia, Shyamal K. Nath, Zhong Chen, Shih-Hung Chou, Richard B. Ross, Nate E. Schultz, and Johannes G. E. M. Fraaije
  Macromolecules2011 44 (4), 1053-1061
  We present a multiscale modeling protocol to generate realistic amorphous polymer surfaces. Our computational approach consists of several steps having different levels of molecular detail. Initially, we generate a course-grained polymer surface that is ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links