BACKGROUND The concept of immiscibility of certain liquids, such as oil and water, must
have been known to the humankind for millennia, and it must have captivated early …

We describe and illustrate a simple procedure for identifying a liquid interface from atomic
coordinates. In particular, a coarse-grained density field is constructed, and the interface is …

DL_POLY is a general-purpose molecular dynamics simulation package, which was
developed by Daresbury Laboratory in the mid-1990s for the molecular simulation …

Transport of ions through liquid–liquid interfaces is of fundamental importance to a wide
variety of applications. However, since it is quite challenging for experimentalists to directly …

The properties of 3 nm-diameter silica nanoparticles with different surface chemistry were
systematically investigated at the decane− water interface using molecular dynamics …

We report the results on the structure of the binary dense CO2− water interface at 20 MPa
and 318 and 338 K and 28 MPa and 318 K, as investigated by molecular dynamics …

The preferential orientation of the water molecules near the water/1, 2-dichloroethane
interface is analyzed in detail at different distances from the interface on the basis of a grand …

In this paper we present results of a detailed and systematic molecular dynamics study of the
water/nitrobenzene interface. Using a simple procedure to eliminate fluctuations of the …

The structure and dynamics of the water/vapor interface is revisited by means of path-
integral and second-generation Car–Parrinello ab initio molecular dynamics simulations in …

The orientational statistics of water molecules at the vicinity of the water/CCl4 liquid–liquid
interface is analyzed at different levels of statistics on the basis of a Monte Carlo computer …