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 very efficient from a computational point of view. For the solvent environment, two different models are proposed. The first model forces the lipids to form ...

We present a mesoscopic numerical solver for the constitutive equation of dilute polymer solutions, as described by Fokker–Planck bead-spring dumbbell models with linear spring forces, such Oldroyd-B, FENE-P (finitely extensible nonlinear elastic Peterlin closure), and C-FENE-P (charged FENE-P). The configuration density function is expanded into series Hermite polynomials, we show that only se...

In this paper we aim to create an experimental and numerical model of nano and micro filaments suspended in a confined Poiseuille flow. The experimental data obtained for short nanofibres will help to elucidate fundamental questions concerning mobility and deformation of biological macromolecules due to hydrodynamic stresses from the surrounding fluid motion. Nanofibres used in the experiments ...

In the String & Binders Switch (SBS) model 1,2 a chromatin filament is represented as a self-avoiding (SAW) polymer chain, composed by N beads. Each bead of the chain interacts with diffusing Brownian particles (binders) having a molar concentration c. The scale of their binding energy to a cognate polymer bead is named í µí°¸!"#. The beads of the chain and the binders are subject to Brownian m...

For strongly charged polyelectrolytes in salt-free solutions, we use molecular dynamics simulations of a coarse-grained bead-spring model to calculate overlap concentrations c* and chain structure for polymers containing N = 10 1600 monomers. Over much this range, find that the end-to-end distance R* at increases faster than linearly with increasing N, as chains concentration approach extended ...

Dissipative particle dynamics simulations of several bead-spring representations of polymer chains in dilute solution are used to demonstrate the correct static scaling laws for the radius of gyration. Shear flow results for the wormlike chain simulating single DNA molecules compare well with average extensions from experiments, irrespective of the number of beads. However, coarse graining with...

Entropy production (EP) is a central measure in nonequilibrium thermodynamics, as it can quantify the irreversibility of process well its energy dissipation special cases. Using time-reversal asymmetry system's path probability distribution, many methods have been developed to estimate EP from only trajectory data. However, estimating system with odd-parity variables, which prevails systems, ha...

We study the existence of global-in-time weak solutions to a coupled microscopicmacroscopic bead-spring model with microscopic cut-off, which arises from the kinetic theory of dilute solutions of polymeric liquids with noninteracting polymer chains. The model consists of the unsteady incompressible Navier–Stokes equations in a bounded domain Ω ⊂ Rd, d = 2 or 3, for the velocity and the pressure...

Despite extensive efforts, a definitive picture of the glass transition of ultra-thin polymer films has yet to emerge. The effect of film thickness h on the glass transition temperature T(g) has been widely examined, but this characterization does not account for the fragility of glass-formation, which quantifies how rapidly relaxation times vary with temperature T. Accordingly, we simulate sup...