Related papers: Diffusiophoresis, Batchelor scale and effective P\…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
The small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. State-of-the-art coupled cluster (CC) theory and…
We report an experimental study on the manipulation of colloidal particles in a drop sitting on a hydrogel. The manipulation is achieved by diffusiophoresis, which describes a directed motion of particles induced by solute gradients. By…
We propose score dynamics (SD), a general framework for learning accelerated evolution operators with large timesteps from molecular-dynamics simulations. SD is centered around scores, or derivatives of the transition log-probability with…
We use molecular dynamics computer simulations to investigate the coupling/decoupling between translational and rotational dynamics in a glass-forming liquid of dumbbells. This is done via a careful analysis of the $\alpha$-relaxation time…
Mixing in fluids is a rapidly developing field of fluid mechanics \cite{Sreen,Shr,War}, being an important industrial and environmental problem. The mixing of liquids at low Reynolds numbers is usually quite weak in simple flows, and it…
We solve the advection-diffusion equation for a stochastically stationary passive scalar $\theta$, in conjunction with forced 3D Navier-Stokes equations, using direct numerical simulations in periodic domains of various sizes, the largest…
We study diffusion and mixing in different linear fluid dynamics models, mainly related to incompressible flows. In this setting, mixing is a purely advective effect which causes a transfer of energy to high frequencies. When diffusion is…
Experimental studies of the variation of the mean square displacement (MSD) of a particle in a confined colloid suspension that exhibits density variations on the scale length of the particle diameter are not in agreement with the…
We present {\it block analysis}, an efficient method to perform finite-size scaling for obtaining the length scale of dynamic heterogeneity and the point-to-set length scale for generic glass-forming liquids. This method involves…
In absence of advection, reaction-diffusion systems are able to organize into spatiotemporal patterns, in particular spiral and target waves. Whenever advection is present and can be parameterised in terms of effective or turbulent…
Conventional discrete-to-continuum approaches have seen their limitation in describing the collective behaviour of the multi-polar configurations of dislocations, which are widely observed in crystalline materials. The reason is that…
The equilibrium phase behaviour of hard spheres with size polydispersity is studied theoretically. We solve numerically the exact phase equilibrium equations that result from accurate free energy expressions for the fluid and solid phases,…
We study the distribution of colloidal particles confined in drying spherical droplets using both dynamic density functional theory (DDFT) and particle-based simulations. In particular, we focus on the advection-dominated regime typical of…
Collisional relaxation describes the stochastic process with which a self-gravitating system near equilibrium evolves in phase space due to the fluctuating gravitational field of the system. The characteristic timescale of this process is…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
We suppose that a rigid spherical particle is put into a binary fluid mixture with the critical composition in the homogeneous phase near the demixing critical point. A short-range interaction is assumed between each component and the…
Low-dimensional dynamical systems are fruitful models for mixing in fluid and granular flows. We study a one-dimensional discontinuous dynamical system (termed "cutting and shuffling" of a line segment), and we present a comprehensive…
We construct a coarse-grained molecular dynamics model based on poly(ethylene oxide) and lithium bis-(trifluoromethane)sulfonimide salt to examine the combined effects of temperature and salt concentration on the transport properties. Salt…
We report on a comprehensive theory-simulation-experimental study of collective and self-diffusion in suspensions of charge-stabilized colloidal spheres. In simulation and theory, the spheres interact by a hard-core plus screened Coulomb…