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Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
This work presents the mathematical and computational aspects of a smooth dissipative particle dynamics with dynamic virtual particle allocation method (SDPD-DV) for modeling and simulation of mesoscopic fluids in wall-bounded domains. The…
A generalized physics-based expression for the drag coefficient of spherical particles moving in a fluid is derived. The proposed correlation incorporates essential rarefied physics, low-speed hydrodynamics, and shock-wave physics to…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
This work derives the Navier--Stokes hydrodynamic equations for a model of a confined, quasi-two-dimensional, $s$-component mixture of inelastic, smooth, hard spheres. Using the inelastic version of the revised Enskog theory, macroscopic…
In this work we study the self-diffusion properties of a liquid of hollow spherical particles (shells)bearing a smaller solid sphere in their interior (yolks). We model this system using purely repulsive hard-body interactions between all…
We extend beyond the Euler scales the hydrodynamic theory for quantum and classical integrable models developed in recent years, accounting for diffusive dynamics and local entropy production. We review how the diffusive scale can be…
A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…
We model the evolution of the concentration field of macromolecules in a symmetric field-flow fractionation (FFF) channel by a one-dimensional advection-diffusion equation. The coefficients are precisely determined from the fluid dynamics.…
Achieving dynamic manipulation and control of single molecules at high spatio-temporal resolution is pivotal for advancing atomic-scale computing and nanorobotics. However, this endeavour is critically challenged by complex nature of atomic…
We have developed a microfluidic tool to measure the diffusion coefficient $D$ of solutes in an aqueous solution, by following the temporal relaxation of an initially steep concentration gradient in a microchannel. Our chip exploits…
Transport and acceleration of charged particles in turbulent media is a topic of great interest in space physics and interstellar astrophysics. These processes are dominated by the scattering of particles off magnetic irregularities. The…
The aim of this work is to investigate to what extent the structural properties of a short-range square-well (SW) fluid of range $\lambda$ at a given packing fraction and reduced temperature can be represented by those of a…
Self-chemophoresis is an appealing and quite successful interpretation of the motility exhibited by certain chemically active colloidal particles suspended in a solution of their "fuel": the particle has a phoretic response to…
We derive macroscopic dynamics for self-propelled particles in a fluid. The starting point is a coupled Vicsek-Stokes system. The Vicsek model describes self-propelled agents interacting through alignment. It provides a phenomenological…
Active diffusiophoresis - swimming through interaction with a self-generated, neutral, solute gradient - is a paradigm for autonomous motion at the micrometer scale. We study this propulsion mechanism within a linear response theory.…
A simple fluid, described by point-like particles interacting via the Lennard-Jones potential, is considered under confinement in a slit geometry between two walls at distance Lz apart for densities inside the vapor-liquid coexistence…
Diffusion coefficients are key thermophysical properties for modeling mass transport in liquids, but experimental data are scarce, making reliable prediction methods indispensable. In the present work, we introduce a new method for…
We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled,…
We study the dynamics of an athermal inertial run-and-tumble particle moving in a shear-thickening medium in $d=1$. The viscosity of the medium is represented by a nonlinear function $f(v)\sim\tan(v)$, while a symmetric dichotomous noise of…