0000000000667842
AUTHOR
Mohammad Hossein Yamani
Hard sphere fluids at a soft repulsive wall: A comparative study using Monte Carlo and density functional methods
Hard-sphere fluids confined between parallel plates at a distance D apart are studied for a wide range of packing fractions including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional theory. The walls repel the hard spheres (of diameter σ) with a Weeks-Chandler-Andersen (WCA) potential V(WCA)(z) = 4ε[(σ(w)/z)(12) - (σ(w)/z)(6) + 1/4], with range σ(w) = σ/2. We vary the strength ε over a wide range and the case of simple hard walls is also treated for comparison. By the variation of ε one can change both the surface excess packing fraction and the wall-fluid (γ(wf)) and wall-crystal (γ(wc)) surface free energies. Several different methods t…
Stable and metastable hard-sphere crystals in fundamental measure theory
Using fully minimized fundamental measure functionals, we investigate free energies, vacancy concentrations and density distributions for bcc, fcc and hcp hard-sphere crystals. Results are complemented by an approach due to Stillinger which is based on expanding the crystal partition function in terms of the number n of free particles while the remaining particles are frozen at their ideal lattice positions. The free energies of fcc/hcp and one branch of bcc agree well with Stillinger's approach truncated at n=2. A second branch of bcc solutions features rather spread-out density distributions around lattice sites and large equilibrium vacancy concentrations and is presumably linked to the …