Dynamical precursor of nematic order in a dense fluid of hard ellipsoids of revolution

We investigate hard ellipsoids of revolution in a parameter regime where no long range nematic order is present but already finite size domains are formed which show orientational order. Domain formation leads to a substantial slowing down of a collective rotational mode which separates well from the usual microscopic frequency regime. A dynamic coupling of this particular mode into all other modes provides a general mechanism which explains an excess peak in spectra of molecular fluids. Using molecular dynamics simulation on up to 4096 particles and on solving the molecular mode coupling equation we investigate dynamic properties of the peak and prove its orientational origin.Comment: RevTeX4 style, 7 figure

Ion condensation on charged patterned surfaces

We study ion condensation onto a patterned surface of alternating charges. The competition between self-energy and ion-surface interactions leads to the formation of ionic crystalline structures at low temperatures. We consider different arrangements of underlying ionic crystals, including single ion adsorption, as well as the formation of dipoles at the interface between charged domains. Molecular dynamic simulation illustrates existence of single and mixed phases. Our results contribute to understanding pattern recognition, and molecular separation and synthesis near patterned surfaces.Comment: 3 figure

Star Formation in Transient Molecular Clouds

We present the results of a numerical simulation in which star formation proceeds from an initially unbound molecular cloud core. The turbulent motions, which dominate the dynamics, dissipate in shocks leaving a quiescent region which becomes gravitationally bound and collapses to form a small multiple system. Meanwhile, the bulk of the cloud escapes due to its initial supersonic velocities. In this simulation, the process naturally results in a star formation efficiency of 50%. The mass involved in star formation depends on the gas fraction that dissipates sufficient kinetic energy in shocks. Thus, clouds with larger turbulent motions will result in lower star formation efficiencies. This implies that globally unbound, and therefore transient giant molecular clouds (GMCs), can account for the low efficiency of star formation observed in our Galaxy without recourse to magnetic fields or feedback processes. Observations of the dynamic stability in molecular regions suggest that GMCs may not be self-gravitating, supporting the ideas presented in this letter.Comment: 5 pages, 3 figures, accepted for MNRAS as a lette

Molecular Dynamics Simulation of Polymer-Metal Bonds

Molecular simulation is becoming a very powerful tool for studying dynamic phenomena in materials. The simulation yields information about interaction at length and time scales unattainable by experimental measurements and unpredictable by continuum theories. This is especially meaningful when referring to bonding between a polymer and a metal substrate. A very important characteristic of polymers is that their physical properties do not rely on the detailed chemical structure of the molecular chains but only on their flexibility, and accordingly they will be able to adopt different conformations. In this paper, a molecular simulation of the bonding between vinyl ester polymer and steel is presented. Four different polymers with increasing chain lengths have been studied. Atomic co-ordinates are adjusted in order to reduce the molecular energy. Conformational changes in the macromolecules have been followed to obtain the polymer pair correlation function. Radius of gyration and end-to-end distance distributions of the individual chains have been used as a quantitative measurement of their flexibility. There exists a correlation between flexibility of the molecular chains and the energy of adhesion between the polymer and the metal substrate. Close contacts between the two materials are established at certain points but every atom up to a certain distance from the interface contributes to the total value of the adhesion energy of the system

Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl

Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering. The comparison of the simulated and measured dynamic structure factor, and the study of its properties in an extended momentum, frequency and temperature range allows: i) to conclude that the utilized molecular model gives rise to a dynamic structure factor in agreement with the experimental data, for those thermodynamic states and momentum values where the latter are available; ii) to confirm the existence of a slope discontinuity on the T-dependence of the sound velocity that, at finite Q, takes place at a temperature T_x higher than the calorimetric glass transition temperature T_g; iii) to find that the values of T_x is Q-dependent and that its vanishing Q limit is consistent with T_g. The latter finding is interpreted within the framework of the current description of the dynamics of supercooled liquids in terms of exploration of the potential energy landscape.Comment: RevTex, 9 pages, 10 eps figure

Identification of arches in 2D granular packings

We identify arches in a bed of granular disks generated by a molecular dynamic-type simulation. We use the history of the deposition of the particles to identify the supporting contacts of each particle. Then, arches are defined as sets of mutually stable disks. Different packings generated through tapping are analyzed. The possibility of identifying arches from the static structure of a deposited bed, without any information on the history of the deposition, is discussed.Comment: 12 pages, 7 figure

Granular clustering in a hydrodynamic simulation

We present a numerical simulation of a granular material using hydrodynamic equations. We show that, in the absence of external forces, such a system phase-separates into high density and low density regions. We show that this separation is dependent on the inelasticity of collisions, and comment on the mechanism for this clustering behavior. Our results are compatible with the granular clustering seen in experiments and molecular dynamic simulations of inelastic hard disks.Comment: 4 pages, 5 figure