Related papers: Spinodal Decomposition in a Binary Polymer Mixture…
We study self-assembly in a colloidal suspension of magnetic particles by performing comprehensive molecular dynamics simulations of the Stockmayer (SM) model which comprises spherical particles decorated by a magnetic moment. The SM…
We report extensive simulations of the relaxation dynamics of a self-avoiding polymer confined inside a cylindrical pore. In particular, we concentrate on examining how confinement influences the scaling behavior of the global relaxation…
The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as…
We develop a theory for thermodynamic instabilities of complex fluids composed of many interacting chemical species organised in families. This model includes partially structured and partially random interactions and can be solved exactly…
We consider several multiscale-in-time kinetic Monte Carlo models, in which some variables evolve on a fast time scale, while the others evolve on a slow time scale. In the first two models we consider, a particle evolves in a…
It has been revealed by mean-field theories and computer simulations that the nature of the collapse transition of a polymer is influenced by its bending stiffness $\epsilon_{\rm b}$. In two dimensions, a recent analytical work demonstrated…
The statistics of randomly branching double-folded ring polymers are relevant to the secondary structure of RNA, the large-scale branching of plectonemic DNA (and thus bacterial chromosomes), the conformations of single-ring polymers…
The motion involved in barrier crossing for protein folding are investigated in terms of the chain dynamics of the polymer backbone, completing the microscopic description of protein folding presented in the previous paper. Local reaction…
Isotopic fluctuations in fragment formation are investigated in a quasi-analytical description of the spinodal decomposition scenario. By exploiting the fluctuation-dissipation relations the covariance matrix of density fluctuations is…
We use lattice Boltzmann simulations to study the effect of shear on the phase ordering of a two-dimensional binary fluid. The shear is imposed by generalising the lattice Boltzmann algorithm to include Lees-Edwards boundary conditions. We…
We consider solid state phase transformations that are caused by free energy densities with domains of non-convexity in strain-composition space; we refer to the non-convex domains as mechano-chemical spinodals. The non-convexity with…
Polymer chains undergoing a continuous adsorption-desorption transition are studied through extensive computer simulations. A three-dimensional self-avoiding walk lattice model of a polymer chain grafted onto a surface has been treated for…
We recently introduced a fluid-dynamical model for simulating relativistic nuclear collisions in the presence of a first-order phase transition and made explorative studies of head-on lead-lead collisions. We give here a more detailed…
The extent of coupling between the folding of a protein and its binding to a substrate varies from protein to protein. Some proteins have highly structured native states in solution, while others are natively disordered and only fold fully…
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely-jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and coworkers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal…
Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength…
We consider spin systems with nearest-neighbor interactions on an $n$-vertex $d$-dimensional cube of the integer lattice graph $\mathbb{Z}^d$. We study the effects that exponential decay with distance of spin correlations, specifically the…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
Polymer dynamics is analyzed through the lens of linear dimensionality reduction methods, in particular principal (PCA) and time-lagged independent component analysis (tICA). For a polymer undergoing ideal Rouse dynamics, the slow modes…
We propose a hybrid Molecular Dynamics/Multi-particle Collision Dynamics model to simulate a set of self-assembled semiflexible filaments and free monomers. Further, we introduce a Monte-Carlo scheme to deal with single monomer addition…