Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium crystalline positions while liquid atoms were free to move. The density profile at the interface was investigated for different substrate crystallographic orien...

Molecular dynamics simulations of a 5 nm-thick layer of the ionic liquid 1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate, [(OH)C2C1im][BF4], over silica, alumina and boro-silicate glass substrates have been performed. The structure of the ionic liquid at the solid-liquid interface has been interpreted taking into account the corresponding normal density profiles, lateral interfacial st...

A recently reported symmetry breaking of density profiles of fluid argon confined by two parallel solid walls of carbon dioxide is studied. The calculations are performed in the framework of a nonlocal density functional theory. It is shown that the existence of such asymmetrical solutions is restricted to a special choice for the adsorption potential, where the attraction of the solid-fluid in...

We present a method for fabricating polymer brushes with a gradual variation of grafting density on solid substrates. The technique for generating such structures consists of: i) deposition of a molecular gradient of polymerization initiator on the solid substrate, and ii) polymerization from the substrate bound initiator centers (“grafting from”). In this publication we describe the preparatio...

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite ...

The method of molecular dynamics computer simulation has been used to examine the solid-fluid transition for the Gaussian core model in two dimensions. The system contained 780 particles subject to periodic boundary conditions, and confined to a single reduced density p* = 3• The virial pressure, mean potential energy, and pair correlation functions all indicate that the melting process is firs...

Several first-principles calculations of positron-annihilation characteristics in solids have added gradient corrections to the local-density approximation within the theory by Arponen and Pajanne [Ann. Phys. (NY) 121, 343 (1979)] since this theory systematically overestimates the annihilation rates. As a further remedy, we propose to use gradient corrections for other local-density approximati...

The Yule–Walker (YW) method for autoregressive (AR) estimation uses lagged-product (LP) autocorrelation estimates to compute an AR parametric spectral model. The LP estimates only have a small triangular bias in the estimated autocorrelation function and are asymptotically unbiased. However, using them in finite samples with the YW method for AR estimation can give a strong distortion in the we...