Related papers: Minimal Coarse-Grained Modelling Towards Implicit-…
Recent work has identified persistent cluster states which were shown to be assembled and held together by hydrodynamic interactions alone [Driscoll \textit{et al.} (2017) Nature Physics, 13(4), 375]. These states were seen in systems of…
A lattice model for binary mixture of lipids and water is introduced and investigated. The orientational degrees of freedom of the amphiphilic molecules are taken into account in the same way as in the model for oil-water-surfactant…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We propose a very simple but 'realistic' model of amphiphilic bilayers,simple enough to be able to include a large number of molecules in the sample, but nevertheless detailed enough to include molecular charge distributions, flexible…
Many coarse-grained models have been developed for equilibrium studies of lipid bilayer membranes. To achieve in simulations access to length-scales and time-scales difficult to attain in fully atomistic molecular dynamics, these…
Archaea organisms are able to survive in extremely aggressive environment. It is thought that such resistance, at least, in part is sustained by unique properties of archaea membrane. The membrane consists of so called bolalipids, which has…
The elastic properties of two-component bilayer membranes are studied using a coarse grain model for amphiphilic molecules. The two species of amphiphiles considered here differ only in their length. Molecular Dynamics simulations are…
We derive an asymptotically consistent morphoelastic shell model to describe the finite deformations of biological tissues using the variational asymptotical method. Biological materials may exhibit remarkable compressibility when under…
Amphiphiles self-assemble into a variety of bicontinuous mesophases whose equilibrium structures take the form of high-symmetry cubic networks. Here, we show that the symmetry-breaking distortions in these systems give rise to anomalously…
We study a continuum model of the lipid bilayer based on minimizing the free energy of a mixture of water and lipid molecules. This paper extends previous work by Blom & Peletier (2004) in the following ways. (a) It formulates a more…
We propose a model to study symmetric binary fluids, based in the mesoscopic molecular simulation technique known as multiparticle collision, where space and state variables are continuous while time is discrete. We include a repulsion rule…
We present a simple coarse-grained bead-and-spring model for lipid bilayers. The system has been developed to reproduce the main (gel-liquid) transition of biological membranes on intermediate length scales of a couple of nanometres and is…
Recent developments in lipid membrane models for simulations are reviewed. To reduce computational costs, various coarse-grained molecular models have been proposed. Among them, implicit solvent (solvent-free) molecular models are…
Viscoplastic deformation of shale is frequently observed in many subsurface applications. Many studies have suggested that this viscoplastic behavior is anisotropic---specifically, transversely isotropic---and closely linked to the layered…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
In this study, we present a comprehensive exploration of formation of different phases in lipid molecules using a coarse-grained implicit solvent model, where each lipid molecule is represented as a rigid, three-bead rod-like structure. Our…
We develop our recently proposed lattice-Boltzmann method for the non-equilibrium dynamics of amphiphilic fluids (Chen, Boghosian, Coveney and Nekovee, Proc. Roy. Soc. London A, 456, 1431 (2000).) Our method maintains an orientational…
We study conformations assumed by single diblock star copolymers in a poor solvent by means of the Gaussian variational theory and Monte Carlo simulation in continuous space. Cases of stars with internal and external hydrophobic blocks are…
Spontaneous self-assembly in molecular systems is a fundamental route to both biological and engineered soft matter. Simple micellisation, emulsion formation, and polymer mixing principles are well understood. However, the principles behind…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…