Related papers: Entropic phase separation in polymer--vitrimer mel…
Partitioning of (bio)materials in polymeric mixtures is a key phenomenon both in cellular environments, as well as in industrial applications. In cells, several macromolecules are suspended within different biomolecular phases. On the other…
Thermo-mechanical properties of polymer networks depend on functionality of the monomer precursors -- an association that is frequently exploited in materials science. We use molecular simulations to generate spatial networks from…
We present a generalized theory for studying phase separation in blends of polymers containing dipoles on their backbone. The theory is used to construct co-existence curves and to study the effects of dipolar interactions on interfacial…
A coarse-grained model for solutions of polymers in supercritical fluids is introduced and applied to the system of hexadecane and carbon dioxide as a representative example. Fitting parameters of the model to the gas-liquid critical point…
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…
Two ring polymers close to each other in space may be either in a segregated phase if there is a strong repulsion between monomers in the polymers, or intermingle in a mixed phase if there is a strong attractive force between the monomers.…
We study analytically the intricate phase behavior of cross-linked $AB$ diblock copolymer melts, which can undergo two main phase transitions due to quenched random constraints: Gelation, i.e., spatially random localization of polymers…
In this paper, we develop a high-order adaptive virtual element method (VEM) to simulate the self-consistent field theory (SCFT) model in arbitrary domains. The VEM is very flexible in handling general polygon elements and can treat hanging…
We extensively study the phase diagram of a diblock copolymer melt confined in a cylindrical nanopore using real-space self-consistent mean-field theory. We discover a rich variety of new two-dimensional equilibrium structures that have no…
The past few years have seen many advances in our understanding of the dynamics of polymeric fluids. These include improvements on the successful reptation theory; an emerging molecular theory of semiflexible chain dynamics; and an…
Vitrimers offer a promising sustainable alternative to conventional epoxies due to their recyclability. Vitrimers are covalent adaptive networks where some bonds can break and reform above the vitrimer transition temperature. While this can…
Inspired by recent experiments, we present a phase-field model of microphase separation in an elastomer swollen with a solvent. The imbalance between the molecular scale of demixing and the mesoscopic scale beyond which elasticity operates…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
Adding a non-adsorbing polymer to passive colloids induces an attraction between the particles via the `depletion' mechanism. High enough polymer concentrations lead to phase separation. We combine experiments, theory and simulations to…
Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…
In this paper, we investigate if it occurs a phase transition for a system of classical dimers adsorbed on a 3-4 lattice in the thermodynamic limit. We define four types of bonds (denoted by the dimers activities adsorbed in her, $x$, $y$,…
We show here a general model of phase separation in isotropic condensed matter, namely, a viscoelastic model. We propose that the bulk mechanical relaxation modulus that has so far been ignored in previous theories plays an important role…
We consider a system of clusters made of elementary building blocks, monomers, and evolving via collisions between diffusing monomers and immobile composite clusters. In our model, the cluster-monomer collision can lead to the attachment of…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While traditional entropic network models can be fit to the total stress, their underlying assumptions are inconsistent with simulation results.…