Related papers: Minimal Coarse-Grained Modelling Towards Implicit-…
We present a new asymptotic strategy for general micro-macro models which analyze complex viscoelastic fluids governed by coupled multiscale dynamics. In such models, the elastic stress appearing in the macroscopic continuum equation is…
We investigate the dynamical behavior of both binary fluid and ternary microemulsion systems in two dimensions using a recently introduced hydrodynamic lattice-gas model of microemulsions. We find that the presence of amphiphile in our…
Discrete mesoscale network models, in which explicitly modeled polymer chains are replaced by implicit pairwise potentials, are capable of predicting the macroscale mechanical response of polymeric materials such as elastomers and gels,…
Vertical equilibrium models have proven to be well suited for simulating fluid flow in subsurface porous media such as saline aquifers with caprocks. However, in most cases the dimensionally reduced model lacks the accuracy to capture the…
We present a simple model to study micellization of amphiphiles condensed on a rodlike polyion. Although the mean field theory leads to a first order micellization transition for sufficiently strong hydrophobic interactions, the simulations…
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…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
The paper deals with the homogenization of deformable porous media saturated by two-component electrolytes. The model relevant to the microscopic scale describes steady states of the medium while reflecting essential physical phenomena,…
A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model immiscible binary mixtures. Excluded volume interactions between the two components are modeled by stochastic multiparticle…
The aim of the present study is to derive the effective quasi-static behaviour of a composite medium, made of a poroelastic matrix containing elastic impervious inclusions. For this purpose, the asymptotic homogenisation method is used. On…
We perform off-lattice, canonical ensemble molecular dynamics simulations of the self-assembly of long segmented copolymers consisting of alternating, tunably attractive and hydrophobic {\em binder} domains, connected by hydrophilic {\em…
We present a theoretical description of a mechanism for self assembly in binary soft nanoparticle systems of the type which were studied experimentally by Talapin et al [1]. We focus on, in particular, the conditions for formation of…
In this paper, we derive an effective macroscale description suitable to describe the growth of biological tissue within a porous tissue-engineering scaffold. As in our recent work (Holden \textit{et al.} "A multiphase multiscale model for…
Relatively short peptides, such as toxins and antimicrobial-peptides, are known to insert themselves into cell membranes. On the basis of simple bead-spring models for the membrane lipids, the peptide, and water, detailed processes of the…
Discrete fine-scale models, in the form of either particle or lattice models, have been formulated successfully to simulate the behavior of quasi-brittle materials whose mechanical behavior is inherently connected to fracture processes…
Models of active nematics in biological systems normally require complexity arising from the hydrodynamics involved at the microscopic level as well as the viscoelastic nature of the system. Here we show that a minimal, space-independent,…
Multiphase gas, with hot ($\sim10^6$K) and cold ($\sim10^4$K) gas, is ubiquitous in astrophysical media across a wide range of scales. However, simulating multiphase gas has been a long-standing challenge, due to the large separation…
We introduce a three-dimensional model for polyelectrolyte hydrogel filaments operating in a fluid environment under an electric field. The formulation builds on a morphoelastic framework for inextensible and unshearable rods, such that the…
Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…
Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…