Related papers: Demixing and confinement in slit pores
What are the fundamental laws for the adsorption of charged polymers onto oppositely charged surfaces, for convex, planar, and concave geometries? This question is at the heart of surface coating applications, various complex formation…
We investigate the structure and dynamics of a hard colloid-star polymer mixture in the range of its arrested phase separation, where an incipient demixing transition is interfering with a nearby vitrification line, focusing on the protein…
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…
Using Gibbs ensemble Monte Carlo simulations and density functional theory we investigate the fluid-fluid demixing transition in inhomogeneous colloid-polymer mixtures confined between two parallel plates with separation distances between…
The demixing of two-component fermions in optical lattices under a spin-dependent external potential is investigated using the density-matrix renormalization group method. The influence of on-site interactions (u) and the ratio of the…
A simple position-dependent body force-based confinement for simulating triaxial tests using the Discrete Element Method is presented. The said method is used to perform triaxial simulations on mono-disperse and segregated assemblies of…
We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at…
Discrete potentials can describe properly the liquid vapor boundary that is necessary to model the adsorption of gas molecules in mesoporous systems with computer simulations. Although there are some works in this subject, the simulations…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
We study the thermodynamic stability of fluid-fluid phase separation in binary nonadditive mixtures of hard-spheres for moderate size ratios. We are interested in elucidating the role played by small amounts of nonadditivity in determining…
In this paper, we present a 2D numerical model developed to simulate the dynamics of soft, deformable particles. To accommodate significant particle deformations, the particle surface is represented as a narrow shell composed of mass points…
We present results from molecular dynamics simulations of a spherically confined neutral polymer in the presence of crowding agents, studying polymer shapes and conformations as a function of the confining potential, solvent quality and the…
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.…
Membrane-induced interactions have been predicted to be important for the organization of membrane proteins. Measurements of the interactions between two and three membrane deforming objects have revealed their non-additive nature. They are…
Packing frustration for confined fluids, i.e., the incompatibility between the preferred packing of the fluid particles and the packing constraints imposed by the confining surfaces, is studied for a dense hard-sphere fluid confined between…
Using a fundamental measure density functional theory we investigate both bulk and inhomogeneous systems of the binary non-additive hard sphere model. For sufficiently large (positive) non-additivity the mixture phase separates into two…
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $\sigma$ are varied over a wide…
We use dissipative particle dynamics (DPD) simulations to study the effect of shear on domain morphology and kinetics of microphase separating critical diblock copolymer (BCP) bulk melts. The melt is confined within two parallel solid walls…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…
We consider mechanics of composite materials in which thin inclusions are modeled by lower-dimensional manifolds. By successively applying the dimensional reduction to junctions and intersections within the material, a geometry of…