Related papers: Molecular Dynamics Simulations of Semi-Dilute and …
We present Monte Carlo simulations of semidilute solutions of long self-attracting chain polymers near their Ising type critical point. The polymers are modeled as monodisperse self-avoiding walks on the simple cubic lattice with attraction…
The osmotic pressure $P$ in equilibrium polymers (EP) in good solvent is investigated by means of a three dimensional off-lattice Monte Carlo simulation. Our results compare well with real space renormalisation group theory and the osmotic…
We use molecular dynamics simulations to study a semidilute, unentangled polymer solution containing well dispersed, weakly attractive nanoparticles (NP) of size ($\sigma_N$) smaller than the polymer radius of gyration $R_g$. We find that…
We determine the second, third, and fourth virial coefficients appearing in the density expansion of the osmotic pressure of a monodisperse polymer solution in good-solvent conditions. Using the expected large-concentration behavior, we…
The transport coefficients of dense polymeric fluids are approximately calculated from the microscopic intermolecular forces. The following finite molecular weight effects are discussed within the Polymer-Mode-Coupling theory (PMC) and…
Confined in two dimensional planes, polymer chains comprising dense monolayer solution are segregated from each other due to topological interaction. Although the segregation is inherent in two dimensions (2D), the solution may display…
Adding plasticizers is a well-known procedure to reduce the glass transition temperature in polymers. It has been recently shown that this effect shows a non-monotonic dependence on the size of additive molecules [The Journal of Chemical…
The density crossover scaling of various thermodynamic properties of solutions and melts of self-avoiding and highly flexible polymer chains without chain intersections confined to strictly two dimensions is investigated by means of…
The linear viscoelastic response of flexible polymer solutions in the dilute and semidilute unentangled regimes is investigated using Brownian dynamics simulations. The relaxation modulus and dynamic moduli are computed over a wide range of…
On the basis of the thermodynamic theory of the excluded volume effects, we show that the size exponent varies abruptly, depending on the change of the segment concentration. For linear polymers, the exponent changes discontinuously from…
We determine the density expansion of the radius of gyration, of the hydrodynamic radius, and of the end-to-end distance for a monodisperse polymer solution in good-solvent conditions. We consider the scaling limit (large degree of…
Finite-size effects in systems with diverging characteristic lengthscale have been addressed via state-of-the-art Monte Carlo and molecular dynamics simulations of various models exhibiting solid-solid, liquid-liquid and vapor-liquid…
The paper presents a short overview of the theoretical, numerical and experimental works on the critical behavior of a dilute polymer solution of long-flexible polymer chains confined in semi-infinite space restricted by a surface or in a…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
The influence of periodic boundary conditions (implicit finite-size effects) on the anisotropy of pair correlations in computer simulations is studied for a dense classical fluid of pair-wise interacting krypton atoms near the triple point.…
In this paper, we investigate how much of the numerical artefacts introduced by finite system size and choice of boundary conditions can be removed by finite size scaling, for strongly-correlated systems with quasi-long-range order.…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional…
Effect of small additive molecules on the structural relaxation of polymer melts is investigated via molecular dynamics simulations. At a constant external pressure and a fixed number concentration of added molecules, the variation of…
We present the results of a molecular dynamics computer simulation in which we investigate the dynamics of silica. By considering different system sizes, we show that in simulations of the dynamics of this strong glass former surprisingly…