Thermodiffusion in model nanofluids by molecular dynamics simulations

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...

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

Synthesis novel bis-Coumarin derivatives as potential acetylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study

Alzheimer's disease is an irreversible and progressive brain disorder that slowly destroys memory and thinking skills and ultimately the ability to do the simplest things and can lead to death. Cholinesterases (ChEs) play an important role in controlling cholinergic transmission, and subsequently, by inhibiting CHEs, acetylcholine levels in the brain are elevated. Coumarins have been shown to e...

Istp-16, 2005, Prague 16 International Symposium on Transport Phenomena Enhanced Thermal Conductivity of Nanofluids Calculated by Molecular Dynamics Simulations

Molecular Dynamics simulations are performed to calculate thermal conductivity of nanofluids and to understand the fundamental physics of the enhancement in experiments. Based on the analysis, excess potential energy of nanoparticles suspended in the liquid plays the major role on the enhancement.