A Refined Molecular Dynamics Approach to Predict the Thermophysical Properties of Positively Charged Alumina Nanoparticles Suspended in Water

An enhanced Molecular Dynamics (MD) approach, synergistically combined with a fine-tuned Force Field (FF) model, is introduced to predict the behavior and thermophysical properties of cationic alumina (γ-Al2O3) nanoparticles (NPs) dispersed in water at 4 different volumetric concentrations (1%, 2%, 3%, 4%) and over a temperature range of 5 to 40°C. Prior MD models have been limited to simplified force field models which fail in the …