Here, we investigated the relationship between the surface potentials and molecular interactions in the alucone films grown by molecular layer deposition. Varying the C-C bond order of the organic precursors induced variations in inter-molecular interactions, resulting in variation in the surface potential, associated with the work function of the films.

The existence and origin of line tension has remained controversial in literature. To address this issue, we compute the shape of Lennard-Jones nanodrops using molecular dynamics and compare them to density functional theory in the approximation of the sharp kink interface. We show that the deviation from Young’s law is very small and would correspond to a typical line tension length scale defi...

H and C NMR spectra of allyl isothiocyanate (AITC) were measured, and the exchange dynamics were studied to explain the near-silence of the ITC carbon in C NMR spectra. The dihedral angles α = ∠(C1−C2−C3−N4) and β = ∠(C2−C3−N4−C5) describe the conformational dynamics (conformation change), and the bond angles γ = ∠(C3−N4−C5) and ε = ∠(N4−C5−S6) dominate the molecular dynamics (conformer flexibi...

The properties of silica clusters at temperatures from 1500 to 2800 K are investigated using classical molecular dynamics simulations for particles containing up to 1152 atoms. We found that atoms in the cluster were arranged in a shell-like structure at low temperatures, and that the radial density profile peaked near the outer edge of the particle. Smaller clusters have much higher pressures,...

Properties of atomic or molecular clusters surrounded by a vapour phase are needed in predicting nucleation rates and in development of phenomenological nucleation models. We have performed molecular dynamic (MD) simulations to investigate effects of thermostatting, boundary conditions and system size in cluster–vapour equilibrium. The studied system consists of Lennard–Jones (LJ) argon atoms w...

A dimensionless parameter Λ is proposed to describe a hierarchy of morphologies in two-dimensional (2D) aggregates formed due to varying competition between short-range attraction and long-range repulsion. Structural transitions from finite non-compact to compact to percolated structures are observed in the configurations simulated by molecular dynamics at a constant temperature and density. Co...

Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature. The potential energy surface is used to find the equilibrium site and configuration of a molecule on the surface and its corresponding adsorption energy. The ...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

We have performed long molecular dynamics simulations of water using four popular water models, namely simple point charge ~SPC!, extended simple point charge ~SPC/E!, and the three point ~TIP3P! and four point ~TIP4P! transferable intermolecular potentials. System sizes of 216 and 820 molecules were used to study the dependence of properties on the system size. All systems were simulated at 30...