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Thermo-osmotic flows - flows generated in micro and nanofluidic systems by thermal gradients - could provide an alternative approach to harvest waste heat. However, such use would require massive thermo-osmotic flows, which are up to now…
The study of heat transport in low-dimensional oscillator lattices presents a formidable challenge. Theoretical efforts have been made trying to reveal the underlying mechanism of diversified heat transport behaviors. In lack of a unified…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
We investigate a two-dimensional network simulator that model the dynamics of two-phase immiscible bulk flow where film flow can be neglected. We present a method for simulating the detailed dynamical process where the two phases are…
Exact values for bulk and shear viscosity are important to characterize a fluid and they are a necessary input for a continuum description. Here we present two novel methods to compute bulk viscosities by non-equilibrium molecular dynamics…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
We propose a computational method to simulate anomalous self-diffusion in a simple liquid. The method is based on a molecular dynamics simulation on which we impose the following two conditions: firstly, the inter-particle interaction is…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
We present results of direct numerical simulation of incompressible fluid flow over a thick bed of mobile, spherically-shaped particles. The algorithm is based upon the immersed boundary technique for fluid-solid coupling and uses a…
We discuss a dynamical theory for nematic liquid crystals describing the stage of evolution in which the hydrodynamic fluid motion has already equilibrated and the subsequent evolution proceeds via diffusive motion of the orientational…
The motion of a fluid induced by thermal gradients in the absence of driving forces is known as thermo-osmosis. The physical explanation of this phenomenon stems from the emergence of gradients in the tangential pressure due to the presence…
The relationship between the spatiotemporal distribution of oxygen transport and blood flow dynamics, accounting for the motion and deformation of individual red blood cells (RBCs), is of fundamental importance for understanding…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
We have studied the dynamics of spreading of viscous non-volatile fluids on surfaces by MC simulations of SOS models. We have concentrated on the complete wetting regime, with surface diffusion barriers neglected for simplicity. First, we…
A new method is presented for mesoscopic simulations of particle dispersions in nematic liquid crystal solvents. It allows efficient first-principle simulations of the dispersions involving many particles with many-body interactions…
Research on transport, self-assembly and defect dynamics within confined, flowing liquid crystals requires versatile and computationally efficient mesoscopic algorithms to account for fluctuating nematohydrodynamic interactions. We present…
Molecular dynamics (MD) simulations represent a powerful investigation tool in the field of soft matter. By using shear flows, one can probe the bulk rheology of complex fluids, also beyond the linear response regime, in a way that imitates…
Numerical modeling of the migration of three-phase immiscible fluid flow in variably saturated zones is challenging due to the different behavior of the system between unsaturated and saturated zones. This behavior results in the use of…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…