Mixing of nanofluids: molecular dynamics simulations and modelling

Microsecond Molecular Dynamics Simulations of Lipid Mixing

Molecular dynamics (MD) simulations of membranes are often hindered by the slow lateral diffusion of lipids and the limited time scale of MD. In order to study the dynamics of mixing and characterize the lateral distribution of lipids in converged mixtures, we report microsecond-long all-atom MD simulations performed on the special-purpose machine Anton. Two types of mixed bilayers, POPE:POPG (...

Thermodiffusion in model nanofluids by molecular dynamics simulations.

In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using nonequilibrium molecular dynamics simulations through the estimation of the thermophoretic force that applies on a solute particle. This scheme is shown to provide consistent results for model nanofluids in the liquid state (spherical nonmetallic nanoparticles+Lennard-Jones fluid) wher...

Probing Transport Mechanisms in Nanofluids by Molecular Dynamics Simulations

Enhanced thermal conduction in nanofluids is an observed phenomenon for which the underlying mechanistic processes are still being debated. We perform molecular dynamics (MD) simulations of the time-dependent heat current correlation to obtain the systematic, dynamical details at the atomistic level. Using a model system of Xe base fluid and Pt nanoparticles, we obtain the enhancement effects w...

Homogenous mixing of ionic liquids: molecular dynamics simulations.

Binary mixtures of room temperature ionic liquids (IL) with a common cation were investigated using atomistic molecular dynamics (MD) simulations. Two different binary ILs, viz., [C4mim][PF6]-[C4mim][Cl] and [C4mim][PF6]-[C4mim][BF4], were studied with varying fractions of either anion. The coordination environment of an anion around the cation is altered in the presence of another type of anio...

Latent heat of vaporization of nanofluids: Measurements and molecular dynamics simulations