Related papers: Simple Model of Membrane Proteins Including Solven…
We develop a diffuse-interface continuum model for membrane electroporation that couples a phase field for pore geometry to a quasi-static electrolyte potential and a spatially varying leaky-dielectric model for the transmembrane voltage.…
We analyze the structural behavior of a single polymer chain grafted to an attractive, flexible surface. Our model is composed of a coarse-grained bead-and-spring polymer and a tethered membrane. By means of extensive parallel tempering…
Insoluble surfactant monolayers at the air/water interface undergo a phase transition from a high-temperature homogeneous state to a low-temperature demixed state, where dilute and dense phases coexist. Alternatively, the transition from a…
We propose and analyze a model for phase transitions in an inhomogeneous fluid membrane, that couples local composition with curvature nonlinearly. For asymmetric membranes, our model shows generic non-Ising behavior and the ensuing phase…
Understanding the (de)mixing behavior of multicomponent lipid bilayers is an important step towards unraveling the nature of spatial composition heterogeneities in cellular membranes and their role in biological function. We use…
The phase diagram of a two-fluid bosonic system is investigated. The proton-neutron interacting boson model (IBM-2) possesses a rich phase structure involving three control parameters and multiple order parameters. The surfaces of quantum…
Integral equation theory calculations within the mean spherical approximation (MSA) and grand canonical Monte Carlo (MC) simulations are employed to study the phase behaviour of a symmetrical binary fluid mixture in the presence of a field…
We present a novel Monte Carlo simulation of the phase separation dynamics of a model fluid membrane. Such a phase segregation induces shape changes of the membrane and results in local `budding' under favourable conditions. We present a…
Motivated by the biologically important and complex phenomena of A\beta\ peptide aggregation in Alzheimer's disease, we introduce a model and simulation methodology for studying protein aggregation that includes extra-cellular aggregation,…
Biomolecular condensates play essential roles in cellular processes, and recent efforts have focused on understanding their assembly and rational design principles. In this study, we have employed an explicit-solvent minimal statistical…
We formulate a model for the dynamic growth of a membrane developing in a flow as the result of a precipitation reaction, a situation inspired by recent microfluidic experiments. The precipitating solid introduces additional forces on the…
In the present article we study diffuse interface models for two-phase biomembranes. We will do so by starting off with a diffuse interface model on $\mathbb{R}^n$ defined by two coupled phase fields $u,v$. The first phase field $u$ is the…
An existing phase-field model of two immiscible fluids with a single soluble surfactant present is discussed in detail. We analyze the well-posedness of the model and provide strong evidence that it is mathematically ill-posed for a large…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…
We study the phase diagram of the one-dimensional Bose-Fermi-Hubbard model at unit filling for the scalar bosons and half filling for the $S=1/2$ fermions using quantum Monte Carlo simulations. The bare interaction between the fermions is…
Theoretical studies of protein folding on lattice models relie on the assumption that water close to amino-acids is always in thermal equilibrium all along the folding pathway. Within this framework, it has always been considered that…
We determine the phase diagram for a generalisation of two-and three-dimensional hard spheres: a classical system with three-body interactions realised as a hard cut-off on the mean-square distance for each triplet of particles. Quantum…
We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger [Stillinger F H 1976 J. Chem. Phys. 65, 3968]. By employing integral…
A coupled phase-field and hydrodynamic model is introduced to describe a two-phase, weakly compressible smectic (layered phase) in contact with an isotropic fluid of different density. A non-conserved smectic order parameter is coupled to a…
We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled,…