Related papers: Molecular dynamics study of shear-induced long-ran…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
Scaling relationships have been proposed to describe shear-driven size segregation based on intruder experiments and simulations. While these models have shown agreement with experimental and numerical results under uniform shear rate,…
Despite the viscosity of a fluid ranges over several orders of magnitudes and is extremely sensitive to microscopic structure and molecular interactions, it has been conjectured that its (opportunely normalized) minimum displays a universal…
A numerical model is used to simulate rheometer experiments at constant normal stress on dense suspensions of spheres. The complete model includes sphere-sphere contacts using a soft contact approach, short range hydrodynamic interactions…
Finite-size effects are challenging in molecular dynamics simulations because they have significant effects on computed static and dynamic properties, in particular diffusion constants, friction coefficients and time- or frequency-dependent…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…
Numerical simulations are used to test the kinetic theory constitutive relations of inertial granular shear flow. These predictions are shown to be accurate in the dilute regime, where only binary collisions are relevant, but underestimate…
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…
Shear viscosity plays a fundamental role in fluid dynamics from heavy-ion collisions to biological processes. Still, its microscopic mechanisms at the individual particle kinetic level remain a subject of ongoing research, specially in…
Accurately measuring liquid dynamic viscosity across a wide range of shear rates, from the linear-response to shear-thinning regimes, presents significant experimental challenges due to limitations in resolving high shear rates and…
In systems of diffusing particles, we investigate large deviations of a time-averaged measure of clustering around one particle. We focus on biased ensembles of trajectories, which realise large-deviation events. The bias acts on a single…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
Molecular Dynamic (MD) approach is applied to study the converging cylindrical shock waves in a dense Lennard-Jones (LJ) fluid. MD method is based on tracking of the atom motions and hence it has an fundamental advantages over hydrodynamic…
We study the kinetics of domain growth of fluid mixtures quenched from a disordered to a lamellar phase. At low viscosities, in two dimensions, when hydrodynamic modes become important, dynamical scaling is verified in the form $C(\vec k,…
Microscopic dynamics reveal the origin of the bulk rheological response in complex fluids. In model systems particle motion can be tracked, but for industrially relevant samples this is often impossible. Here we adapt differential dynamic…
We investigate the molecular origin of shear-thinning in melts of flexible, semiflexible and rigid oligomers with coarse-grained simulations of a sheared melt. Alignment, stretching and tumbling modes or suppression of the latter all…
We investigate a lattice model representing a granular gas in a thin channel. We deduce the hydrodynamic description for the model from the microscopic dynamics in the large system limit, including the lowest finite-size corrections. The…
We extend the conventional mode-coupling theory of supercooled liquids to systems under stationary shear flow. Starting from generalized fluctuating hydrodynamics, a nonlinear equation for the intermediate scattering function is…
Although continuum theories have been proven quite robust to describe confined fluid flow at molecular length scales, molecular dynamics (MD) simulations reveal mechanistic insights into the interfacial dissipation processes. Most MD…
When an ensemble of particles interact hydrodynamically, they generically display large-scale transient structures such as swirls in sedimenting particles [1], or colloidal strings in sheared suspensions [2]. Understanding these…