Low-temperature ordering of the dimer phase of a two-dimensional model of core-softened particles.

Purely pairwise interactions of the core-softened type, i.e., featuring a soft repulsion followed by a hard-core interaction at shorter distance, give rise to nontrivial equilibrium structures entirely different from the standard close packing of spheres. In particular, in a suitable low-temperature region of their phase diagram, such interactions are well known to favor a transition from a fluid to a cluster crystal. The residual mutual interaction between individual clusters can lead to the formation of patterns of their reciprocal orientations. In this work, we investigate two examples of such models in two dimensions, at the density most appropriate to the dimer phase, whereby clusters consist of just two particles, studying them with optimization techniques and Monte Carlo simulations. We focus on the dimer crystal, and unveil a second phase transition at extremely low temperature. This transition leads from a triangular dimer lattice with randomly disordered dimer orientations at high temperature to a reduced-symmetry ground state with nematic orientational order and a slightly distorted structure characterized by a centered-rectangular lattice at low temperature.

Lifted graphene nanoribbons on gold: from smooth sliding to multiple stick-slip regimes.

Graphene nanoribbons (GNRs) physisorbed on a Au(111) surface can be picked up, lifted at one end, and made to slide by means of the tip of an atomic-force microscope. The dynamic transition from smooth sliding to multiple stick-slip regimes, the pushing/pulling force asymmetry, the presence of pinning, and its origin are real frictional processes in a nutshell, in need of a theoretical description. To this purpose, we conduct classical simulations of frictional manipulations of a 30 nm-long GNR, one end of which is pushed or pulled horizontally while held at different heights above the Au surface. These simulations allow us to clarify theoretically the emergence of stick-slip originating from the short 1D edges rather than the 2D "bulk", the role of adhesion, of lifting, and of graphene bending elasticity in determining the GNR sliding friction. The understanding obtained in this simple context is of additional value for more general cases.

Friction and nonlinear dynamics.

The nonlinear dynamics associated with sliding friction forms a broad interdisciplinary research field that involves complex dynamical processes and patterns covering a broad range of time and length scales. Progress in experimental techniques and computational resources has stimulated the development of more refined and accurate mathematical and numerical models, capable of capturing many of the essentially nonlinear phenomena involved in friction.

Oxidation of carbynes: signatures in infrared spectra.

We report and solidly interpret the infrared spectrum of both pristine and oxidized carbynes embedded in a pure-carbon matrix. The spectra probe separately the effects of oxidation on sp- and on sp(2)-hybridized carbon, and provide information on the stability of the different structures in an oxidizing atmosphere. The final products are mostly short end-oxidized carbynes anchored with a double bond to sp(2) fragments, plus an oxidized sp(2) amorphous matrix. Our results have important implications for the realization of carbyne-based nano-electronics devices and highlight the active participation of carbynes in astrochemical reactions where they act as carbon source for the promotion of more complex organic species.

Thermal formation of carbynes.

We simulate the formation of sp carbon chains (carbynes) by thermal decomposition of sp(2) carbon heated by a hot discharge plasma, by means of tight-binding molecular dynamics. We obtain and analyze the total quantity of carbynes and their length distribution as a function of temperature and density.

Nano-indentation of a room-temperature ionic liquid film on silica: a computational experiment.

We investigate the structure of the [bmim][Tf(2)N]/silica interface by simulating the indentation of a thin (4 nm) [bmim][Tf(2)N] film by a hard nanometric tip. The ionic liquid/silica interface is represented in atomistic detail, while the tip is modelled by a spherical mesoscopic particle interacting via an effective short-range potential. Plots of the normal force (F(z)) on the tip as a function of its distance from the silica surface highlight the effect of weak layering in the ionic liquid structure, as well as the progressive loss of fluidity in approaching the silica surface. The simulation results for F(z) are in near-quantitative agreement with new AFM data measured on the same [bmim][Tf(2)N]/silica interface under comparable thermodynamic conditions.

Mesophases in nearly 2D room-temperature ionic liquids.

Computer simulations of (i) a [C(12)mim][Tf(2)N] film of nanometric thickness squeezed at kbar pressure by a piecewise parabolic confining potential reveal a mesoscopic in-plane density and composition modulation reminiscent of mesophases seen in 3D samples of the same room-temperature ionic liquid (RTIL). Near 2D confinement, enforced by a high normal load, as well as relatively long aliphatic chains are strictly required for the mesophase formation, as confirmed by computations for two related systems made of (ii) the same [C(12)mim][Tf(2)N] adsorbed at a neutral solid surface and (iii) a shorter-chain RTIL ([C(4)mim][Tf(2)N]) trapped in the potential well of part i. No in-plane modulation is seen for ii and iii. In case ii, the optimal arrangement of charge and neutral tails is achieved by layering parallel to the surface, while, in case iii, weaker dispersion and packing interactions are unable to bring aliphatic tails together into mesoscopic islands, against overwhelming entropy and Coulomb forces. The onset of in-plane mesophases could greatly affect the properties of long-chain RTILs used as lubricants.

Dynamic hysteresis of a confined lubricant under shear.

A nonlinear model inspired by the tribological problem of a thin solid lubricant layer between two sliding periodic surfaces is used to analyze the novel phenomenon of hysteresis at pinning or depinning around a moving state rather than around a statically pinned state. The cycling of an external driving force F_{ext} is used as a simple means to destroy and then to recover the dynamically pinned state previously discovered for the lubricant center-of-mass velocity. Depinning to a freely sliding state occurs either directly, with a single jump, or through a sequence of discontinuous transitions. The intermediate sliding steps are reminiscent of phase-locked states and stick-slip motion in static friction, and can be interpreted in terms of the appearance of traveling density defects in an otherwise regular arrangement of kinks. Repinning occurs more smoothly, through the successive disappearance of different traveling defects. The resulting bistability and multistability regions may also be accessed by varying mechanical parameters other than F_{ext} . The hysteretic phenomena are confined to the underdamped dynamics, and the overdamped dynamics of the same model is generally not hysteretic, much like in static friction.

Static friction on the fly: velocity depinning transitions of lubricants in motion.

The dragging velocity of a model solid lubricant confined between sliding periodic substrates exhibits a phase transition between two regimes, respectively, with quantized and with continuous lubricant center-of-mass velocity. The transition, occurring for increasing external driving force F ext acting on the lubricant, displays a large hysteresis, and has the features of depinning transitions in static friction, only taking place on the fly. Although different in nature, this phenomenon appears isomorphic to a static Aubry depinning transition in a Frenkel-Kontorova model, the role of particles now taken by the moving kinks of the lubricant-substrate interface. We suggest a possible realization in 2D optical lattice experiments.

Off-diagonal geometric phases.

We investigate the adiabatic evolution of a set of nondegenerate eigenstates of a parametrized Hamiltonian. Their relative phase change can be related to geometric measurable quantities that extend the familiar concept of Berry phase to the evolution of more than one state. We present several physical systems where these concepts can be applied, including an experiment on microwave cavities for which off-diagonal phases can be determined from published data.

Geometric phases and multiple degeneracies in harmonic resonators

In a recent experiment Lauber et al. have deformed cyclically a microwave resonator and have measured the adiabatic normal-mode wave functions for each shape along the path of deformation. The nontrivial observed cyclic phases around a threefold degeneracy were accounted for by Manolopoulos and Child within an approximate theory. However, open-path geometrical phases disagree with experiment. By solving exactly the problem, we find unsuspected extra degeneracies around the multiple one that account for the measured phase changes throughout the path. It turns out that proliferation of additional degeneracies around a multiple one is a common feature of quantum mechanics.