Related papers: Solvent Selectivity controls Micro- versus Macro-p…
Spontaneous phase separation, or demixing, is important in biological phenomena such as cell sorting. In particle-based models, an open question is whether differences in diffusivity can drive such demixing. While…
We investigate the phase diagram of disordered copolymers at the interface between two selective solvents, and in particular its weak-coupling behavior, encoded in the slope $m_c$ of the critical line at the origin. In mathematical terms,…
In this paper we consider thin films of AB block copolymer melts confined between two parallel plates. The plates are identical and may have a preference for one of the monomer types over the other. The system is characterized by four…
Complex behavior in glassforming liquids is associated with formation of a mosaic of different structures. Using bond order parameters together with topological characteristics of the bond network, we show that in the mosaic of crystalline…
We study the phase behavior of colloidal suspensions the solvents of which are considered to be binary liquid mixtures undergoing phase segregation. We focus on the thermodynamic region close to the critical point of the accompanying…
We investigate the mechanism of chain exchange in diblock copolymer micelles using two distinct yet complementary simulation techniques. First, enhanced sampling method is combined with coarse-grained molecular dynamics to compute a…
Spherical micelle modified by cononsolvency effect is investigated by using self-consistent field theory (SCFT) and random phase approximation, which is formed by diblock copolymers consisted of one permanent hydrophobic block and one…
This paper considers a new approach to using Markov chain Monte Carlo (MCMC) in contexts where one may adopt multilevel (ML) Monte Carlo. The underlying problem is to approximate expectations w.r.t. an underlying probability measure that is…
Theoretical aspects of polymers in mixed solvents are considered using the Edwards Hamiltonian formalism. Thermodynamic and structural properties are investigated and some predictions are made when the mixed solvent approaches criticality.…
This article considers the sequential Monte Carlo (SMC) approximation of ratios of normalizing constants associated to posterior distributions which in principle rely on continuum models. Therefore, the Monte Carlo estimation error and the…
We describe how Monte Carlo simulation within the grand canonical ensemble can be applied to the study of phase behaviour in polydisperse fluids. Attention is focused on the case of fixed polydispersity in which the form of the `parent'…
The self-assembly of copolymeric vesicles and micelles in micromixers is studied by External Potential Dynamics (EPD) simulations -- a dynamic density functional approach that explicitly accounts for the polymer architecture both at the…
Sequential Monte Carlo (SMC), or particle filtering, is widely used in nonlinear state-space systems, but its performance often suffers from poorly approximated proposal and state-transition distributions. This work introduces a…
Phase separation in the Hubbard model is investigated with the dynamical cluster approximation. We find that it is present in the paramagnetic solution for values of filling smaller than one and at finite temperature when a positive…
Phase separation may be driven by the minimization of a suitable free energy ${\cal F}$. This is the case, e.g., for diblock copolimer melts, where ${\cal F}$ is minimized by a steady periodic pattern whose wavelength $\lambda_{GS}$ depends…
We present a self-consistent field theory (SCFT) study of spherical micelle formation in a blend of poly(styrene-butadiene) diblocks and homopolystyrene. The micelle core radii, corona thicknesses and critical micelle concentrations are…
We analyze and compare the computational complexity of different simulation strategies for Monte Carlo in the setting of classically scaled population processes. This allows a range of widely used competing strategies to be judged…
We propose a new criterion to analyse the order of phase transitions within a finite size scaling analysis. It refers to response functions like order parameter susceptibilities and the specific heat and states different monotony behaviour…
Using exact enumeration methods and Monte Carlo simulations we study the phase diagram relative to the conformational transitions of a two dimensional diblock copolymer. The polymer is made of two homogeneous strands of monomers of…
Block copolymer melts self-assemble in the bulk into a variety of nanostructures, making them perfect candidates to template the position of nanoparticles. The morphological changes of block copolymers are studied in the presence of a…