Self-Consistent Field Theory Coupled with Square Gradient Theory of Free Surfaces of Molten Polymers and Compared to Atomistic Simulations and Experiment

2019 ◽  
Vol 52 (14) ◽  
pp. 5337-5356 ◽  
Author(s):  
A. T. Lakkas ◽  
A. P. Sgouros ◽  
D. N. Theodorou
Keyword(s):  
Field Theory ◽  
Atomistic Simulations ◽  
Gradient Theory ◽  
Free Surfaces ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Molten Polymers ◽  
Square Gradient Theory ◽  
Self Consistent Field Theory

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.

Relativistic four‐component multiconfigurational self‐consistent‐field theory for molecules: Formalism

1996 ◽  
Vol 104 (11) ◽  
pp. 4083-4097 ◽  
Author(s):  
Hans Jo/rgen Aa. Jensen ◽  
Kenneth G. Dyall ◽  
Trond Saue ◽  
Knut Fægri
Keyword(s):  
Field Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory
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