Related papers: Molecular Dynamics Simulations of Semi-Dilute and …
Finite-size scaling arguments naturally lead us to introduce a coordinate-dependent diffusion coefficient in a Fokker-Planck description of the late stage dynamics of unbiased polymer translocation through a membrane pore. The solution for…
We show that equilibrium monomer and centre-of-mass concentration profiles of lattice polymers in a gravitational field, computed by Monte-Carlo simulations, provide an accurate and efficient road to the osmotic equation-of-state of polymer…
We investigate the effects of finite size corrections on the overlap probabilities in the Generalized Random Energy Model (GREM) in two situations where replica symmetry is broken in the thermodynamic limit. Our calculations do not use…
Finite-size and surface effects in fine particle systems are investigated by Monte Carlo simulation of a model of a $\gamma$-Fe$_2$O$_3$ (maghemite) single particle. Periodic boundary conditions have been used to simulate the bulk…
The number of allowed configurations of a polymer is reduced by the presence of a repulsive surface resulting in an entropic force between them. We develop a method to calculate the entropic force, and detailed pressure distribution, for…
Spurred by an experimental controversy in the literature, we investigate the end-monomer dynamics of semiflexible polymers through Brownian hydrodynamic simulations and dynamic mean-field theory. Precise experimental observations over the…
In this paper we establish a new efficient method for simulating polymer-solvent systems which combines a lattice Boltzmann approach for the fluid with a continuum molecular dynamics (MD) model for the polymer chain. The two parts are…
In the presence of a chemical potential, the physics of level crossings leads to singularities at zero temperature, even when the spatial volume is finite. These singularities are smoothed out at a finite temperature but leave behind…
Nonequilibrium molecular dynamics simulations are used to study the deformation behavior of disperse polymer melts by tracking test chains of length N = Mw, the weight average molecular weight, in melts of varying dispersity. At high strain…
We present the first analytic study of finite-size effects on critical diffusion above and below T_c of three-dimensional Ising-like systems whose order parameter is coupled to a conserved density. We also calculate the finite-size…
The structural and thermodynamic properties of mixtures of colloidal spheres and non-adsorbing polymer chains are studied within a novel general two-component macromolecular liquid state approach applicable for all size asymmetry ratios.…
We investigate by means of a number of different dynamical Monte Carlo simulation methods the self-assembly of equilibrium polymers in dilute, semidilute and concentrated solutions under good-solvent conditions. In our simulations, both…
An off-lattice Monte Carlo algorithm for solutions of equilibrium polymers (EP) is proposed. At low and moderate densities this is shown to reproduce faithfully the (static) properties found recently for flexible linear EP using a lattice…
Computational studies of crystal nucleation can be impacted by finite size effects, primarily due to unphysical interactions between crystalline nuclei and their periodic images. It is, however, not always feasible to systematically…
Finite-size scaling is investigated in detail around the critical point in the heavy-quark region of nonzero temperature QCD. Numerical simulations are performed with large spatial volumes up to the aspect ratio $N_s/N_t=12$ at a fixed…
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $\sigma$ are varied over a wide…
Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…
Self-assembled linear structures like giant cylindrical micelles or discotic molecules in solution stacked in flexible columns are systems reminiscent of polydisperse polymer solutions.These supramolecular polymers have an equilibrium…
We systematically study the bulk and finite size effects on the band structure of prototypical line node materials using density functional theory based computations. For the bulk system, we analyze quantum oscillations with changes in the…
Using confocal microscopy, we measure the packing geometry and interdroplet forces as a function of the osmotic pressure in a 3D emulsion system. We find that the nonlinear elastic response of the pressure with density is not a result of…