Related papers: A self consistent field approach to surfaces of co…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
This paper presents a combined numerical-theoretical study of the macroscopic behavior and local field distributions in a special class of two-dimensional periodic composites with viscoplastic phases. The emphasis is on strongly nonlinear…
The structural properties of polymers adsorbed onto a surface have been widely investigated using self-consistent mean-field theories. Recently, analytical mean-field theories have been applied to study polymer adsorption on curved surfaces…
The problem of surface effects at a fluid boundary created by the force field of finite value is investigated. A classical simple fluid with a locally introduced field imitating a permeable solid is considered. The cases of micro- and…
A popular concept which describes the structure of polymer interfaces by ``intrinsic profiles'' centered around a two dimensional surface, the ``local interface position'', is tested by extensive Monte Carlo simulations of interfaces…
We propose microscopic density functional theory for inhomogeneous star polymers. Our approach is based on fundamental measure theory for hard spheres, and on Wertheim's first- and second-order perturbation theory for the interparticle…
Building on a quasi-chemical formulation of solution theory, this paper proposes a self consistent molecular field theory for packing problems in classical liquids, and tests the theoretical predictions for the excess chemical potential of…
Important gaps remain in our understanding of the thermodynamics and statistical physics of self-gravitating systems. Using mean field theory, here we investigate the equilibrium properties of several spherically symmetric model systems…
Amphiphilic polymers in aqueous solutions can self-assemble to form bilayer membranes, and their elastic properties can be captured by the well-known Helfrich model involving several elastic constants. In this paper, we employ the…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
We present a lattice model for polymer solutions, explicitly incorporating interactions with a bath of solvent and cosolvent molecules. By exploiting the well-known analogy between polymer systems and the $O(n)$-vector spin model in the…
In this work we consider the inverse problem of finding guiding pattern shapes that result in desired self-assembly morphologies of block copolymer melts. Specifically, we model polymer self-assembly using Self-Consistent Field Theory and…
Single partially confined collapsed polymers are studied in two dimensions. They are described by self-avoiding random walks with nearest-neighbour attractions below the $\Theta$-point, on the surface of an infinitely long cylinder. For the…
Microphase separation in random multiblock copolymers is studied with mean-field theory assuming that long blocks of a copolymer are strongly segregated, whereas short blocks are able to penetrate into "alien" domains and exchange between…
We present a microscopic description of cluster emission processes within the Cluster--Hartree--Fock (CHF) self--consistent field (SCF) theory. The starting point is a Woods--Saxon (WS) mean field (MF) with spin--orbit and Coulomb terms.…
Computer simulation studies on the miscibility behavior and single chain properties in binary polymer blends are reviewed. We consider blends of various architectures in order to identify important architectural parameters on a coarse…
By means of multicanonical computer simulations, we investigate thermodynamic properties of the aggregation of interacting semiflexible polymers. We analyze a mesoscopic bead-stick model, where nonbonded monomers interact via Lennard-Jones…
A computational framework that leverages data from self-consistent field theory simulations with deep learning to accelerate the exploration of parameter space for block copolymers is presented. This is a substantial two-dimensional…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…
The dynamical response of a tethered semiflexible polymer with self-attractive interactions and subjected to an external force field is numerically investigated by varying stiffness and self-interaction strength. The chain is confined in…