Narrow Results

The Ni_n (n =19, 20) +D₂ (v, j) collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energies below 0.1 eV.

We discuss thermodynamic stability of neutral real (quantum) matter from the point of view of a computer experiment at finite, nonzero, temperature. We perform (restricted) path integral Monte Carlo simulations of the two component plasma where the two species are both bosons, both fermions, and one boson and one fermion. We calculate the structure of the plasma and discuss about the formation of binded couples of oppositely charged particles. The purely bosonic case is thermodynamically unstable. In this case we find an undetermined size-dependent contact value unlike partial radial distribution function. For the purely fermionic case, we find a demixing transition with binding also of like species.

We study through a computer experiment, using the restricted path integral Monte Carlo method, a one-component fermion plasma on a sphere at finite, nonzero, temperature. We extract thermodynamic properties like the kinetic and internal energy per particle and structural properties like the radial distribution function. This study could be relevant for the characterization and better understanding of the electronic properties of hollow graphene spheres.

We investigate a binary Lennard–Jones mixture with molecular dynamics simulations. We consider first a system cooled linearly in time with the cooling rate γ. By varying γ over almost four decades we study the influence of the cooling rate on the glass transition and on the resulting glass. We find for all investigated quantities a cooling rate dependence; with decreasing cooling rate the system falls out of equilibrium at decreasing temperatures, reaches lower enthalpies and obtains increasing local order. Next we study the dynamics of the melting process by investigating the most immobile and most mobile particles in the glass. We find that their spatial distribution is heterogeneous and that the immobile/mobile particles are surrounded by denser/less dense cages than an average particle.