Next Article in Journal
The Retinoid and Non-Retinoid Ligands of the Rod Visual G Protein-Coupled Receptor
Next Article in Special Issue
A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums
Previous Article in Journal
Aldh2 Attenuates Stem Cell Factor/Kit-Dependent Signaling and Activation in Mast Cells
Open AccessArticle

Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?

by 1,* and 1,2,*
1
Theoretical Chemistry, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden
2
LINXS—Lund Institute of Advanced Neutron and X-ray Science, Scheelevägen 19, SE-223 70 Lund, Sweden
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(24), 6217; https://doi.org/10.3390/ijms20246217
Received: 20 October 2019 / Revised: 12 November 2019 / Accepted: 4 December 2019 / Published: 10 December 2019
(This article belongs to the Special Issue Computational Approaches in Materials Science)
The addition of polyelectrolytes (PEs) to suspensions of charged colloids, such as nanoplatelets (NPs), is of great interest due to their specific feature of being either a stabilizing or a destabilizing agent. Here, the complexation between a PE and oppositely charged NPs is studied utilizing coarse-grained molecular dynamics simulations based on the continuum model. The complex formation is evaluated with respect to the stoichiometric charge-ratio within the system, as well as by the alternation of the chain properties. It is found that the formed complexes can possess either an extended or a compact shape. Moreover, it is observed that the chain can become overcharged by the oppositely charged NPs. With an increase in chain length, or a decrease in chain flexibility, the complex obtains a more extended shape, where the NPs are less tightly bound to the PE. The latter is also true when reducing the total charge of the chain by varying the linear charge density, whereas in this case, the chain contracts. With our coarse-grained model and molecular dynamics simulations, we are able to predict the composition and the shape of the formed complex and how it is affected by the characteristics of the chain. The take-home message is that the complexation between PEs and NPs results in a versatile and rich state diagram, which indeed is difficult to predict, and dependent on the properties of the chain and the model used. Thus, we propose that the present model can be a useful tool to achieve an understanding of the PE-NPs complexation, a system commonly used in industrial and in technological processes. View Full-Text
Keywords: polyelectrolyte; nanoplatelet; complexation; molecular dynamics simulations; charge stoichiometry; chain length; linear charge density; chain flexibility polyelectrolyte; nanoplatelet; complexation; molecular dynamics simulations; charge stoichiometry; chain length; linear charge density; chain flexibility
Show Figures

Graphical abstract

MDPI and ACS Style

Jansson, M.; Skepö, M. Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram? Int. J. Mol. Sci. 2019, 20, 6217. https://doi.org/10.3390/ijms20246217

AMA Style

Jansson M, Skepö M. Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram? International Journal of Molecular Sciences. 2019; 20(24):6217. https://doi.org/10.3390/ijms20246217

Chicago/Turabian Style

Jansson, Maria; Skepö, Marie. 2019. "Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?" Int. J. Mol. Sci. 20, no. 24: 6217. https://doi.org/10.3390/ijms20246217

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop