Related papers: Minimal Coarse-Grained Modelling Towards Implicit-…
We present the multicomponent functionalized free energies that characterize the low-energy packings of amphiphilic molecules within a membrane through a correspondence to connecting orbits within a reduced dynamical system. To each…
Hollow microgels are elastic polymer shells easily realizable in experiments. Recent works have shown the emergence of buckling events in dilute hollow microgels under the effect of an added osmotic pressure. Here, we perform large-scale…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
A micelle consists of monolayer of lipid molecules containing hydrophilic head and hydrophobic tail. These amphiphilic molecules in aqueous environment aggregate spontaneously into monomolecular layer held together due to hydrophobic effect…
We present an overview of the recent progress that has been made in understanding the origin of hydrophobic interactions. We discuss the different character of the solvation behavior of apolar solutes at small and large length scales. We…
The paper addresses the homogenization of a family of micro-models for the flow of a slightly compressible fluid in a poroelastic matrix containing periodically distibuted poroelastic inclusions, with low permeabilities and with imperfect…
We propose an exactly solvable simplified statistical mechanical model for the thermodynamics of beta-amyloid aggregation, generalizing a well-studied model for protein folding. The monomer concentration is explicitly taken into account as…
A two-phase model and its application to wavefields numerical simulation are discussed in the context of modeling of compressible fluid flows in elastic porous media. The derivation of the model is based on a theory of thermodynamically…
We derive and analyze a novel approach for modeling and computing the mechanical relaxation of incommensurate 2D heterostructures. Our approach parametrizes the relaxation pattern by the compact local configuration space rather than real…
We present Monte Carlo simulations of a coarse-grained model for Langmuir monolayers of amphiphile molecules on a polar substrate. The molecules are modelled as chains of Lennard-Jones beads, with one slightly larger end bead confined in a…
Despite the ubiquity of fluid flows interacting with porous and elastic materials, we lack a validated non-empirical macroscale method for characterizing the flow over and through a poroelastic medium. We propose a computational tool to…
Soft colloids are increasingly used as model systems to address fundamental issues such as crystallisation and the glass and jamming transitions. Among the available classes of soft colloids, microgels are emerging as the gold standard.…
The Single Chain Mean Field theory is used to simulate the equilibrium structure of phospholipid membranes at the molecular level. Three levels of coarse-graining of DMPC phospholipid surfactants are present: the detailed 44-beads double…
A lattice-Boltzmann model for the study of the dynamics of oil-water-surfactant mixtures is constructed. The model, which is based on a Ginzburg-Landau theory of amphiphilic systems with a single, scalar order parameter, is then used to…
We systematically studied the validity and transferability of effective, coarse-grained, pair potentials in ultrasoft colloidal systems. We focused on amphiphilic dendrimers, macromolecules which can aggregate into clusters of overlapping…
Self-consistent field theory is used to determine structural and energetic properties of metastable intermediates and unstable transition states involved in the standard stalk mechanism of bilayer membrane fusion. A microscopic model of…
We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting…
Polymer properties are inherently multi-scale in nature, where delicate local interaction details play a key role in describing their global conformational behavior. In this context, deriving coarse-grained (CG) multi-scale models for…