On the atomic scale, Molecular Dynamic (MD) Simulation of Nano Al cluster impact on Al (100) substrate surface has been carried out for energies of 1-20 eV/atom to understand quantitatively the interaction mechanisms between the cluster atoms and the substrate atoms. The many body Embedded Atom Method (EAM) was used in this simulation. We investigated the maximum substrate temperature Tmax  and...

QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. H2O, HON, HNO, NH3, O, H2NO, cis or trans-HONH, and H products and two vibrationally energized NH2OH and NH3O adducts were obs...

We present a molecular dynamics study on the self-assembly of anisotropic nanoparticles—triangles and tetrahedrons on a flat surface. We observe ordered and disordered aggregates of nanoparticles depending on the particle–particle and surface–particle interactions. Anisotropic particles induce directionality in the assembly process. In particular, a cross over from the isotropic (spherical) ass...

Alcohols, including branched and straight ones, have been used extensively in industrial processes to enhance the interface effect. Amongst these, methyl isobutyl carbinol (MIBC) is particularly popular due to the superior performance in mineral flotation. The interfacial behavior of MIBC at the air/liquid interface has been investigated employing foaminess, thin aqueous film and zeta-potential...

Tight-binding molecular dynamics simulations of the adsorption of O2/Pt(111) have been performed based on an ab initio potential energy surface. We demonstrate that, contrary to common belief, in this system the whole adsorption probability as a function of the kinetic energy can be understood in terms of trapping into chemisorbed molecular precursor states. This provides a novel unified pictur...

The extent to which the continuum treatment holds in binary droplet collisions is examined in the present work by using a continuum-based implicit surface capturing strategy (Volume-of-Fluid coupled to Navier-Stokes) and a molecular dynamics methodology. The droplet pairs are arranged in a head-on-collision configuration with an initial separation distance of 5.3 nm and a velocity of 3 ms. The ...

The most commonly used method for the production of thin films is based on deposition of atoms or molecules onto a solid surface. One of the suitable method is to produce high quality metallic, semiconductor and organic thin film is Ionized cluster beam deposition (ICBD), which are used in electronic, robotic, optical, optoelectronic devices. Many important factors such as cluster size, cluster...

We employ molecular dynamics simulations to study the wetting and evaporation of salt-water nanodroplets on platinum surfaces. Our results show that the contact angle of the droplets increases with the salt concentration. To verify this, a second simulation system of a thin salt-water film on a platinum surface is used to calculate the various surface tensions. We find that both the solid-liqui...