Related papers: A single-chain nanoparticle-based mean-field theor…
By means of Langevin dynamics simulations, we investigate the gel formation of randomly functionalized polymers in solution, with the ability to form both intra- and intermolecular reversible bonds. Under highly dilute conditions, these…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
In systems such as block copolymer mesophases or physical gels formed by associating copolymers, the dynamical properties are often controlled by the extraction/association of a sticking group. We propose a description of the…
We investigate the role played by the bidispersity of polymer chains on the local structure and the potential of mean force (PMF) between silica nanoparticles (NPs) in a polystyrene melt. We use the hybrid particle-field molecular dynamics…
Analytical relations for the mechanical response of single polymer chains are valuable for modeling purposes, on both the molecular and the continuum scale. These relations can be obtained using statistical thermodynamics and an idealized…
A Brownian dynamics algorithm is used to describe the static behaviour of associative polymer solutions. Predictions for the fractions of stickers bound by intra-chain and inter-chain association, as a function of system parameters, such as…
We have developed a theory of polymer entanglement using an extended Cahn-Hilliard functional, with two extra terms. One is a nonlocal attractive term, operating over mesoscales, which is interpreted as giving rise to entanglement, and the…
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…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
Mean-field techniques provide a rather accurate description of single-chain conformations in spatially inhomogeneous polymer systems containing interfaces or surfaces. Intermolecular correlations, however, are not described by the…
The universality of the swelling of the radius of gyration of a homopolymer relative to its value in the $\theta$ state, independent of polymer-solvent chemistry, in the crossover regime between $\theta$ and athermal solvent conditions, is…
Adhesion between membranes is studied using a phenomenological model, where the inter-membrane distance is coupled to the concentration of sticker molecules on the membranes. The model applies to both for adhesion of two flexible membranes…
We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…
We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
We investigate the phase behavior of athermal polymer/nanoparticle blends near a hard substrate. We apply the density functional theory of Tripathi and Chapman to these blends. We find a first order phase transition where the nanoparticles…
Herein, we describe new methods to produce colloidal particle chains of three stiffness regimes that can be observed on a single-particle level, that is, on the level of the monomers that make up the chain; the chains can even be observed…
We present a self-consistent field theory (SCFT) of semiflexible (wormlike) diblock copolymers, each consisting of a rigid and a flexible part. The segments of the polymers are otherwise identical, in particular with regard to their…
Thermoresponsive polymer architectures have become integral building blocks of 'smart' functional materials in modern applications. For a large range of developments, e.g., for drug delivery or nanocatalytic carrier systems, the selective…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…