Related papers: Mesoscopic constitutive relations for dilute polym…
We present molecular dynamics simulations on the structural relaxation of a simple bead-spring model for polymer blends. The introduction of a different monomer size induces a large time scale separation for the dynamics of the two…
We introduce a hierarchy of density of states to characterize the charge distribution in a mesoscopic conductor. At the bottom of this hierarchy are the partial density of states which represent the contribution to the local density of…
We consider the FENE dumbbell polymer model which is the coupling of the incompressible Navier-Stokes equations with the corresponding Fokker-Planck-Smoluchowski di ffusion equation. We show global well-posedness in the case of a 2D bounded…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
The displacement $\lambda$-convexity of a nonstandard entropy with respect to a nonlocal transportation metric in finite state spaces is shown using a gradient flow approach. The constant $\lambda$ is computed explicitly in terms of a…
We use the method of the microscopic phase density to get the kinetic equation for the system of self-propelled particles with Vicsek-like alignment rule. The hydrodynamic equations are derived for the ordered phase taking into account the…
The quasi--equilibrium or maximum entropy approximation is applied in order to derive constitutive equations from kinetic models of polymer dynamics. It is shown in general and illustrated for an example how canonical distribution functions…
We focus on finding a coarse grained description able to reproduce the thermodynamic behavior of a molecular system by using mesoparticles representing several molecules. Interactions between mesoparticles are modelled by an interparticle…
Detailed studies of the intriguing field-dependent dynamics and transport properties of confined flowing ferrofluids require efficient mesoscopic simulation methods that account for fluctuating ferrohydrodynamics. Here, we propose such a…
We derive the porous medium equation from an interacting particle system which belongs to the family of exclusion processes, with nearest neighbor exchanges. The particles follow a degenerate dynamics, in the sense that the jump rates can…
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…
We show that simulations of polymer rheology at a fluctuating mesoscopic scale and at the macroscopic scale where flow instabilities occur can be achieved at the same time with dissipative particle dynamics (DPD) technique.} We model the…
The method of choice for integrating the time-dependent Fokker-Planck equation in high-dimension is to generate samples from the solution via integration of the associated stochastic differential equation. Here, we study an alternative…
In this paper, we revise Maxwell's constitutive relation and formulate a system of first-order partial differential equations with two parameters for compressible viscoelastic fluid flows. The system is shown to possess a nice…
Mesoscopic theory for self-assembling systems near a planar confining surface is developed. Euler- Lagrange (EL) equations and the boundary conditions (BC) for the local volume fraction and the correlation function are derived from the DFT…
Entropy is a central concept in physics, but can be challenging to calculate even for systems that are easily simulated. This is exacerbated out of equilibrium, where generally little is known about the distribution characterizing simulated…
Fokker-Planck equations are extensively employed in various scientific fields as they characterise the behaviour of stochastic systems at the level of probability density functions. Although broadly used, they allow for analytical treatment…
Large scale molecular dynamics and grand canonical Monte Carlo simulation techniques are used to study the behavior of the interdiffusion of a solvent into an entangled polymer matrix as the state of the polymer changes from a melt to a…
We present a tensor constitutive model for predicting stress and flow-induced structure formation in dilute wormlike micellar solutions. The micellar solution is treated as a dilute suspension of rigid Brownian rods whose length varies…
We develop a method of obtaining a hierarchy of new higher-order entropies in the context of compressible models with local and non-local diffusion and isentropic pressure. The local viscosity is allowed to degenerate as the density…