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Article

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

School of Chemical Engineering, National Technical University of Athens (NTUA), GR-15780 Athens, Greece
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Authors to whom correspondence should be addressed.
These authors contributed equally to this work.
Academic Editor: Brendan Howlin
Received: 9 April 2021 / Revised: 4 May 2021 / Accepted: 7 May 2021 / Published: 10 May 2021
(This article belongs to the Section Computational Chemistry)
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. View Full-Text
Keywords: nanocomposites; polymer brushes; grafted chains; Edwards diffusion equation; open source nanocomposites; polymer brushes; grafted chains; Edwards diffusion equation; open source
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MDPI and ACS Style

Revelas, C.J.; Sgouros, A.P.; Lakkas, A.T.; Theodorou, D.N. RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases. Computation 2021, 9, 57. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050057

AMA Style

Revelas CJ, Sgouros AP, Lakkas AT, Theodorou DN. RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases. Computation. 2021; 9(5):57. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050057

Chicago/Turabian Style

Revelas, Constantinos J., Aristotelis P. Sgouros, Apostolos T. Lakkas, and Doros N. Theodorou 2021. "RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases" Computation 9, no. 5: 57. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050057

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