Abstract
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.
Highlights
Mesoscopic simulations have been instrumental in unveiling the phenomena and mechanisms that govern the thermodynamics and dynamics of polymer interfaces [1,2]
At the start of each cycle and for each kind of chain (c = m, g, g+), the program computes the corresponding restricted partition function and reduced density as follows: (i) the partition function is initialized based on the boundary conditions and on Equation (7) or Equation (8) for matrix or grafted chains, respectively; (ii) the Edwards diffusion equation is evaluated for N up to Nc, subject to the field, w ifc, in planar or spherical geometries; (iii) the reduced density of the kind-c chains is calculated as follows: φc(r) = C(qc, qm, Nc, r) with C being a convolution integral of the form: C(qa, qb, Nc, r) qa(r, N)
An in-house code has been developed to perform calculations on one-dimensional domains based on Self-Consistent Field Theory and considering compressible polymer melts of Gaussian-thread chains
Summary
Mesoscopic simulations have been instrumental in unveiling the phenomena and mechanisms that govern the thermodynamics and dynamics of polymer interfaces [1,2]. Introducing grafted chains on one surface (Figures 1 and 2, GM) allows for the modeling of dilute grafted nanoparticles as a function of σg∓ , Ng∓ , Nm, and curvature, and extracts several key structural (density profiles, brush thickness) and thermodynamic quantities [27]. By grafting both surfaces (Figure 1, GMG), one can estimate the potential of mean force as a function of the surface–surface distance, the chain lengths and grafting densities of the grafted chains, and the chain lengths of matrix chains. One might want to examine SMV [37] or even GMV systems
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
