The inelastic hard dimer gas: a non-spherical model for granular matter

We study a two-dimensional gas of inelastic smooth hard dimers. Since the collisions between dimers are dissipative, being characterized by a coefficient of restitution $\alpha<1$, and no external driving force is present, the energy of the system decreases in time and no stationary state is achieved. However, the resulting non equilibrium state of the system displays several interesting properties in close analogy with systems of inelastic hard spheres, whose relaxational dynamics has been thoroughly explored. We generalise to inelastic systems a recently method introduced [G.Ciccotti and G.Kalibaeva, J. Stat. Phys. {\bf 115}, 701 (2004)] to study the dynamics of rigid elastic bodies made up of different spheres hold together by rigid bonds. Each dimer consists of two hard disks of diameter $d$, whose centers are separated by a fixed distance $a$. By describing the rigid bonds by means of holonomic constraints and deriving the appropriate collision rules between dimers, we reduce the dynamics to a set of equations which can be solved by means of event driven simulation. After deriving the algorithm we study the decay of the total kinetic energy, and of the ratio between the rotational and the translational kinetic energy of inelastic dimers. We show numerically that the celebrated Haff's homogeneous cooling law $t^{-2}$, describing how the kinetic energy of an inelastic hard sphere system with constant coefficient of restitution decreases in time, holds even in the case of these non spherical particles. We fully characterize this homogeneous decay process in terms of appropriate decay constants and confirm numerically the scaling behavior of the velocity distributions.Comment: 21 pages, 6 figures and 2 tables, submitted to JC

Fast Simulation of Polymer Chains

We propose an algorithm for the fast and efficient simulation of polymers represented by chains of hard spheres. The particles are linked by holonomic bond constraints. While the motion of the polymers is free (i.e., no collisions occur) the equations of motion can be easily integrated using a collocation-based partitioned Gauss–Runge–Kutta method. The method is reversible, symplectic, and preserves energy. Moreover the numerical scheme allows the integration using much longer time steps than any explicit integrator such as the popular Verlet method. If polymers collide the point of impact can be determined to arbitrary precision by simple nested intervals. Once the collision point is known the impulsive contribution can be computed analytically. We illustrate our approach by means of a suitable numerical example

Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial

In the present work we introduce a simple, Nose-Hoover style isothermal-isobaric molecular dynamics method for systems with holonomic molecular constraints and the molecular representation of the virial. We prove, using the non-Hamiltonian dynamics approach, recently developed by Tuckerman et al. [1999, Europhys. Lett., 45, 149], that the phase space distribution, generated by our equations, samples the desired ensemble under all circumstances. We also write down the explicit reversible integrator for our equations. This integrator has been implemented in the last version of the DLProtein program

Abinitio simulation of carbon clustering on an Ni(111) surface: a model of the poisoning of nichel-based catalysts

In this work, we studied the poisoning of a nickel surface due to carbon. Performing ab initio simulations, within the framework of density functional theory, we computed the surface energy of the nickel (111) surface as a function of carbon coverage. On the basis of these results, we can assert that the stable state of the nickel/carbon surface is either a clean nickel surface or a fully carbon-covered nickel surface, which has a graphitic configuration. The relative stability of the two states depends on the temperature and partial pressure of the carbon gas. At fixed nominal carbon coverage, the most stable configurations are those forming carbon clusters. However, the nickel sites hosting these clusters change from hexagonal close packed/face centered cubic (hcp/fcc) sites to on-top sites when going toward larger clusters. This indicates that poisoning due to graphitic patches occurs on on-top sites

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

We present herein a comprehensive density functional theory study toward assessing the accuracy of two popular gradient-corrected exchange correlation functionals on the structure and density of liquid water at near ambient conditions in the isobaric-isothermal ensemble. Our results indicate that both PBE and BLYP functionals under predict the density and over structure the liquid. Adding the dispersion correction due to Grimme(1.2) improves the predicted densities for both BLYP and PBE in a significant manner. Moreover, the addition of the dispersion correction for BLYP yields an oxygen-oxygen radial distribution function in excellent agreement with experiment. Thus, we conclude that one can obtain a very satisfactory model for water using BLYP and a correction for dispersion

Simulations on the mechanism of CNT bundle growth upon smooth and nanostructured Ni as well as θ-Al2O3 catalysts

Abstract In the current study, we have performed ab initio DFT calculations on the gradually growing 2D periodic models of capped single-wall carbon nanotubes (SW CNTs) upon their perpendicular junctions with the Ni(111) substrate, in order to understand the peculiarities of the initial stage of their growth on either smooth or nanostructured catalytic particles. Appearance of the adsorbed carbon atoms upon the substrate follows from the dissociation of CVD hydrocarbon molecules, e.g., CH4: (CH4)ads → (CH)ads+3Hads and (CH)ads → Cads+Hads. (Since the effective growth of CNTs upon Ni nanoparticles occur inside the nanopores of amorphous alumina, we have also simulated analogous surface reactions upon the θ-Al2O3(010) slabs). Association of the adsorbed carbon atoms upon the catalyst surface precedes further swelling of the (Cn)ads islands after appearance of pentagonal defects within a honeycomb sheet which are more probable upon the catalyst surface containing either defects or nanoclusters (as in the case of the nanostructured substrate). The gradual growth of the capped CNTs is considerably more effective upon the nanostructured Ni(111) substrate compared to a smooth nickel substrate (cf. values of CNT adhesion energy per boundary C atom for chiralities of either armchair-type, 4.04 vs. 2.51 eV, or zigzag-type, 4.61 vs. 2.14 eV, respectively). The electronic charge transfer from the Ni catalyst towards the CNTs has been calculated for both chiralities (> 1 e per C atom), i.e., quite strong chemical bonds are formed within the CNT/Ni(111) interconnects