Molecular dynamics simulations of liquid silica crystallization

Molecular dynamics simulations of crystallization of hard spheres.

We have carried out molecular dynamics simulations of the crystallization of hard spheres modeling colloidal systems that are studied in conventional and space-based experiments. We use microscopic probes to investigate the effects of gravitational forces, polydispersity, and of bounding walls on the phase structure. The simulations employed an extensive exclusive particle grid method and the t...

Comparison of model potentials for molecular-dynamics simulations of silica.

Structural, thermomechanical, and dynamic properties of pure silica SiO2 are calculated with three different model potentials, namely, the potential suggested by van Beest, Kramer, and van Santen (BKS) [Phys. Rev. Lett. 64, 1955 (1990)], the fluctuating-charge potential with a Morse stretch term for the short-range interactions proposed by Demiralp, Cagin, and Goddard (DCG)[Phys. Rev. Lett. 82,...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Molecular-Dynamics Simulations of Adsorbed Ionic-Liquid Films

Molecular Dynamics Simulations of Hydrophobic Solutes in Liquid Water

The hydrophobic e ect of small apolar solutes is studied by molecular dynamic (MD) simulations. Interactions between two solutes can be described by the potential of mean force (PMF). The general feature of the PMF between two solutes in water is a potential barrier separating a stable contact con guration and a meta-stable solventseparated con guration. Interestingly, compared with classical M...