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Interaction between Coated Graphite Nanoparticles by Molecular Simulation

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Daniel Duque*

Departamento de Física Teórica de la Materia Condensada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid, Spain

Brian K. Peterson

Air Products and Chemicals, Inc., 7201 Hamilton Boulevard, Allentown, Pennsylvania 18195-1501

Lourdes F. Vega

Institut de Ciencia de Materials de Barcelona, Consejo Superior de Investigaciones Científicas, Campus de la UAB, 08193 Bellaterra, Spain

J. Phys. Chem. C, 2007, 111 (33), pp 12328–12334

DOI: 10.1021/jp070430c

Publication Date (Web): July 31, 2007

Section:

Surface Chemistry and Colloids

Abstract

We present and discuss here simulation results for a realistic model of chain molecules anchored on selected nanoparticles. The nanoparticles are taken to be composed of graphite, and the anchored molecules are C₁₂ alkane chains. The main goal is to investigate the effect of the anchored chains on the mediated forces between the coated nanoparticles. We also examine the structure of the anchored chains. The grafting density (the surface density of grafted chains) is identified as a key parameter that drastically affects the chain adsorption and the effective force between nanoparticles. At low grafting densities, the chains are basically adsorbed on the surfaces, while at high grafting densities the chains form brushes. The effect of the temperature on these mediated forces is also investigated following the same procedure. At low grafting densities the force depends weakly on the temperature, indicating a prevalence of energy over entropy. At high grafting densities the conformation of the brushes has a direct impact on the force, which is seen to be clearly temperature dependent. This has strong implications in practical applications, since the possibility to control a colloidal dispersion by means of the temperature is here shown to depend on the grafting density. These results serve both as a source of baseline results useful for comparison and as a stepping stone toward future work with systems that are more involved to simulate.

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This article has been cited by 4 ACS Journal articles (4 most recent appear below).

Molecular Dynamics Study of Poly(Ethylene Oxide) Chains Densely Grafted on Siloxane Surface in Dry Conditions
Zuzana Benková and M. Natália D. S. Cordeiro
The Journal of Physical Chemistry C2012 116 (5), 3576-3584
- Molecular Dynamics Study of Poly(Ethylene Oxide) Chains Densely Grafted on Siloxane Surface in Dry Conditions
  Zuzana Benková and M. Natália D. S. Cordeiro
  The Journal of Physical Chemistry C2012 116 (5), 3576-3584
  In this work, we present results of a molecular dynamics study of poly(ethylene oxide) (PEO) chains of varying length N covalently end-grafted to a strongly attractive siloxane surface in dry conditions. The investigated coverage densities σ span a wide ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Molecular Dynamics Study of Hydrated Poly(ethylene oxide) Chains Grafted on Siloxane Surface
Zuzana Benková, Borys Szefczyk, and M. Natália D. S. Cordeiro
Macromolecules2011 44 (9), 3639-3648
- Molecular Dynamics Study of Hydrated Poly(ethylene oxide) Chains Grafted on Siloxane Surface
  Zuzana Benková, Borys Szefczyk, and M. Natália D. S. Cordeiro
  Macromolecules2011 44 (9), 3639-3648
  In this work, hydrated poly(ethylene oxide) (PEO) chains composed of varying length N irreversibly grafted to an amorphous siloxane surface by one chain end at different coverage densities σ were studied using atomistic molecular dynamics simulations. We ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Mesoscale Molecular Dynamics Simulations of the Force between Surfaces with Grafted Poly(ethylene oxide) Chains Derived from Atomistic Simulations
Rodrigo M. Cordeiro, Florian Zschunke and Florian Müller-Plathe
Macromolecules2010 43 (3), 1583-1591
- Mesoscale Molecular Dynamics Simulations of the Force between Surfaces with Grafted Poly(ethylene oxide) Chains Derived from Atomistic Simulations
  Rodrigo M. Cordeiro, Florian Zschunke and Florian Müller-Plathe
  Macromolecules2010 43 (3), 1583-1591
  The force between parallel surfaces with grafted poly(ethylene oxide) chains was calculated using molecular dynamics simulations. First, a single chain surrounded by water molecules was simulated with full atomistic detail. On the basis of that, a coarse-...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Interaction between Polymer-Grafted Particles
Jaeup U. Kim and Mark W. Matsen
Macromolecules2008 41 (12), 4435-4443
- Interaction between Polymer-Grafted Particles
  Jaeup U. Kim and Mark W. Matsen
  Macromolecules2008 41 (12), 4435-4443
  Previous self-consistent field theory (SCFT) calculations have predicted that the steric interaction between two polymer-grafted particles in good solvent can become attractive, but this conclusion has since been questioned. Here we reexamine the problem ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links