Self-Consistent Field Theory Study of the Effect of Grafting Density on the Height of a Weak Polyelectrolyte Brush

2009 ◽  
Vol 113 (32) ◽  
pp. 11076-11084 ◽  
Author(s):  
Kevin N. Witte ◽  
Sangtae Kim ◽  
You-Yeon Won
Keyword(s):  
Field Theory ◽  
Polyelectrolyte Brush ◽  
Grafting Density ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

Brushes and lamellar mesophases of comb-shaped (co)polymers: a self-consistent field theory

2020 ◽  
Vol 22 (40) ◽  
pp. 23385-23398
Author(s):  
Ivan V. Mikhailov ◽  
Ekaterina B. Zhulina ◽  
Oleg V. Borisov
Keyword(s):  
Field Theory ◽  
Main Chain ◽  
Side Chains ◽  
Comb Polymers ◽  
Grafting Density ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

Superimposed distributions of main chain ends in brush of comb polymers with different length and grafting density of side chains.

Screening Effects in a Polyelectrolyte Brush:  Self-Consistent-Field Theory

2000 ◽  
Vol 33 (13) ◽  
pp. 4945-4953 ◽  
Author(s):  
E. B. Zhulina ◽  
J. Klein Wolterink ◽  
O. V. Borisov
Keyword(s):  
Field Theory ◽  
Polyelectrolyte Brush ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

scholarly journals Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory

Polymers ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1197
Author(s):  
Aristotelis P. Sgouros ◽  
Constantinos J. Revelas ◽  
Apostolos T. Lakkas ◽  
Doros N. Theodorou
Keyword(s):  
Field Theory ◽  
Molecular Weight ◽  
Potential Of Mean Force ◽  
Steric Stabilization ◽  
Nonbonded Interactions ◽  
Grafting Density ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

We investigate single and opposing silica plates, either bare of grafted, in contact with vacuum or melt phases, using self-consistent field theory. Solid–polymer and solid–solid nonbonded interactions are described by means of a Hamaker potential, in conjunction with a ramp potential. The cohesive nonbonded interactions are described by the Sanchez-Lacombe or the Helfand free energy densities. We first build our thermodynamic reference by examining single surfaces, either bare or grafted, under various wetting conditions in terms of the corresponding contact angles, the macroscopic wetting functions (i.e., the work of cohesion, adhesion, spreading and immersion), the interfacial free energies and brush thickness. Subsequently, we derive the potential of mean force (PMF) of two approaching bare plates with melt between them, each time varying the wetting conditions. We then determine the PMF between two grafted silica plates separated by a molten polystyrene film. Allowing the grafting density and the molecular weight of grafted chains to vary between the two plates, we test how asymmetries existing in a real system could affect steric stabilization induced by the grafted chains. Additionally, we derive the PMF between two grafted surfaces in vacuum and determine how the equilibrium distance between the two grafted plates is influenced by their grafting density and the molecular weight of grafted chains. Finally, we provide design rules for the steric stabilization of opposing grafted surfaces (or fine nanoparticles) by taking account of the grafting density, the chain length of the grafted and matrix chains, and the asymmetry among the opposing surfaces.

scholarly journals Quantifying Mg2+ Binding to ssDNA Oligomers: A Self-Consistent Field Theory Study at Varying Ionic Strengths and Grafting Densities

Polymers ◽  
2018 ◽  
Vol 10 (12) ◽  
pp. 1403 ◽  
Author(s):  
Merina Jahan ◽  
Mark Uline
Keyword(s):  
Field Theory ◽  
Ionic Strength ◽  
Dominant Role ◽  
Ion Binding ◽  
Ion Distribution ◽  
Grafting Density ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

The performance of aptamer-based biosensors is crucially impacted by their interactions with physiological metal ions, which can alter their structures and chemical properties. Therefore, elucidating the nature of these interactions carries the utmost importance in the robust design of highly efficient biosensors. We investigated Mg 2 + binding to varying sequences of polymers to capture the effects of ionic strength and grafting density on ion binding and molecular reorganization of the polymer layer. The polymers are modeled as ssDNA aptamers using a self-consistent field theory, which accounts for non-covalent ion binding by integrating experimentally-derived binding constants. Our model captures the typical polyelectrolyte behavior of chain collapse with increased ionic strength for the ssDNA chains at low grafting density and exhibits the well-known re-entrant phenomena of stretched chains with increased ionic strength at high grafting density. The binding results suggest that electrostatic attraction between the monomers and Mg 2 + plays the dominant role in defining the ion cloud around the ssDNA chains and generates a nearly-uniform ion distribution along the chains containing varying monomer sequences. These findings are in qualitative agreement with recent experimental results for Mg 2 + binding to surface-bound ssDNA.

scholarly journals RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases

Computation ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 57
Author(s):  
Constantinos J. Revelas ◽  
Aristotelis P. Sgouros ◽  
Apostolos T. Lakkas ◽  
Doros N. Theodorou
Keyword(s):  
Field Theory ◽  
Polymer Melt ◽  
Polymer Chains ◽  
Solid Polymer ◽  
One Dimensional ◽  
Consistent Field ◽  
Adsorbed Polymer ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

In this article, we publish the one-dimensional version of our in-house code, RuSseL, which has been developed to address polymeric interfaces through Self-Consistent Field calculations. RuSseL can be used for a wide variety of systems in planar and spherical geometries, such as free films, cavities, adsorbed polymer films, polymer-grafted surfaces, and nanoparticles in melt and vacuum phases. The code includes a wide variety of functional potentials for the description of solid–polymer interactions, allowing the user to tune the density profiles and the degree of wetting by the polymer melt. Based on the solution of the Edwards diffusion equation, the equilibrium structural properties and thermodynamics of polymer melts in contact with solid or gas surfaces can be described. We have extended the formulation of Schmid to investigate systems comprising polymer chains, which are chemically grafted on the solid surfaces. We present important details concerning the iterative scheme required to equilibrate the self-consistent field and provide a thorough description of the code. This article will serve as a technical reference for our works addressing one-dimensional polymer interphases with Self-Consistent Field theory. It has been prepared as a guide to anyone who wishes to reproduce our calculations. To this end, we discuss the current possibilities of the code, its performance, and some thoughts for future extensions.

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