Search results for "Entropic force"
showing 2 items of 2 documents
Heptane adsorption in silicalite-1 : molecular dynamics simulation.
2009
Molecular dynamics (MD) simulations have been used to study the adsorption process of n-heptane molecules in silicalite-1 at 300 K. MD simulated results were compared to experimental neutron diffraction (ND) and experimental self-diffusion coefficients. The analysis of MD data indicated a packing of the adsorbed molecules around 4 mol./u.c., which is not the consequence of an enthalpic effect but of an entropic effect. The role of the n-heptane chain flexibility (cis–trans conformation) in relation with the silicalite-1 channel type (straight versus sinusoidal) was outlined and enabled to understand the mobility change arising at 4 mol./u.c., according to previous experimental results. The …
Energetic analysis of succinic acid in water droplets: insight into the size-dependent solubility of atmospheric nanoparticles
2021
<p>Size-dependent solubility is prevalent in atmospheric nanoparticles, but a molecular level understanding is still insufficient, especially for organic compounds. Here, we performed molecular dynamics simulations to investigate the size dependence of succinic acid solvation on the scale of ~1-4 nm with the potential of mean forces method. Our analyses reveal that the surface preference of succinic acid is stronger for a droplet than the slab of the same size, and the surface propensity is enhanced due to the curvature effect as the droplet becomes smaller. Energetic analyses show that such surface preference is primarily an enthalpic effect in both systems, while the entropi…