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Using the superspace formulation for the 5D N = 1 Weyl supermultiplet developed in arXiv:0802.3953, we elaborate the concept of conformally flat superspace in five dimensions. For a large family of supersymmetric theories (including sigma-models and Yang-Mills theories) in the conformally flat superspace, we describe an explicit procedure to formulate their dynamics in terms of rigid 4D N = 1 superfields. The case of 5D N = 1 anti-de Sitter superspace is discussed as an example., Comment: 16 pages, no figures; V2: typos corrected, comments added; V3: typo in eq. (79) corrected

We propose a superspace formulation for the Weyl multiplet of N=1 conformal supergravity in five dimensions. The corresponding superspace constraints are invariant under super-Weyl transformations generated by a real scalar parameter. The minimal supergravity multiplet, which was introduced by Howe in 1981, emerges if one couples the Weyl multiplet to an Abelian vector multiplet and then breaks the super-Weyl invariance by imposing the gauge condition W=1, with W the field strength of the vector multiplet. The geometry of superspace is shown to allow the existence of a large family of off-shell supermultiplets that possess uniquely determined super-Weyl transformation laws and can be used to describe supersymmetric matter. Many of these supermultiplets have not appeared within the superconformal tensor calculus. We formulate a manifestly locally supersymmetric and super-Weyl invariant action principle. In the super-Weyl gauge W=1, this action reduces to that constructed in arXiv:0712.3102. We also present a superspace formulation for the dilaton Weyl multiplet., Comment: 20 pages, LaTex, no figures; V2: typos corrected, version to appear in JHEP; V3: typo above eq. (5.21) corrected

This paper is a companion to our earlier work arXiv:0710.3440 in which the projective superspace formulation for matter-coupled simple supergravity in five dimensions was presented. For the minimal multiplet of 5D N=1 supergravity introduced by Howe in 1981, we give a complete solution of the Bianchi identities. The geometry of curved superspace is shown to allow the existence of a large family of off-shell supermultiplets that can be used to describe supersymmetric matter, including vector multiplets and hypermultiplets. We formulate a manifestly locally supersymmetric action principle. Its natural property turns out to be the invariance under so-called projective transformations of the auxiliary isotwistor variables. We then demonstrate that the projective invariance allows one to uniquely restore the action functional in a Wess-Zumino gauge. The latter action is well-suited for reducing the supergravity-matter systems to components., Comment: 37 pages, LaTeX, no figures; V2: typos corrected, version to appear in JHEP

In our recent paper arXiv:0704.1185 [hep-th], we presented the differential geometry of five-dimensional N=1 anti-de Sitter superspace AdS^{5|8}=SU(2,2|1)/SO(4,1) x U(1) and developed the harmonic and the projective superspace settings to formulate off-shell supersymmetric theories in AdS^{5|8}. Here we give a brief review of the geometry and the harmonic superspace construction, and also elaborate on vector supermultiplets., Comment: 4 pages, LaTeX, Contribution to the proceedings of the International Workshop "Supersymmetries and Quantum Symmetries" (SQS'07), Dubna, July 30-August 4 2007

We present a projective superspace formulation for matter-coupled simple supergravity in five dimensions. Our starting point is the superspace realization for the minimal supergravity multiplet proposed by Howe in 1981. We introduce various off-shell supermultiplets (i.e. hypermultiplets, tensor and vector multiplets) that describe matter fields coupled to supergravity. A projective-invariant action principle is given, and specific dynamical systems are constructed including supersymmetric nonlinear sigma-models. We believe that this approach can be extended to other supergravity theories with eight supercharges in $D\leq 6$ space-time dimensions, including the important case of 4D N=2 supergravity., Comment: 18 pages, LaTeX; v2: comments added; v3: minor changes, references added; v4: comments, reference added, version to appear in PLB

We present results of Molecular Dynamics (MD) calculations on the behavior of liquid nanodroplets on rough hydrophobic and hydrophilic solid surfaces. On hydrophobic surfaces, the contact angle for nanodroplets depends strongly on the root mean square roughness amplitude, but it is nearly independent of the fractal dimension of the surface. Since increasing the fractal dimension increases the short-wavelength roughness, while the long-wavelength roughness is almost unchanged, we conclude that for hydrophobic interactions the short-wavelength (atomistic) roughness is not very important. We show that the nanodroplet is in a Cassie-like state. For rough hydrophobic surfaces, there is no contact angle hysteresis due to strong thermal fluctuations, which occur at the liquid-solid interface on the nanoscale. On hydrophilic surfaces, however, there is strong contact angle hysteresis due to higher energy barrier. These findings may be very important for the development of artificially biomimetic superhydrophobic surfaces., Comment: 15 pages, 25 figures. Minimal changes with respect to the previous one. A few small improvements, references updated, added the reference to the published paper. Previous work on the same subject: arXiv:cond-mat/0604052

The friction between concentric carbon nanotubes sliding one inside the other has been widely studied and simulated, but not so far using external force as the driving variable. Our molecular dynamics (MD) simulations show that as the pulling force grows, the sliding velocity increases by jumps and plateaus rather than continuously as expected. Dramatic friction peaks (similar to that recently noted by Tangney {\it et al.} in Phys. Rev. Lett. 97 (2006) 195901) which develop around some preferential sliding velocities, are at the origin of this phenomenon. The (stable) rising edge of the peak produces a velocity plateau; the (unstable) dropping edge produces a jump to the nearest stable branch. The outcome is reminiscent of conduction in ionized gases, the plateau correspon ding to a current stabilization against voltage variations, the jump corresponding to a discharge or breakdown., Comment: 9 pages, 5 color figures, format latex Elsart. Surface Science, in press, http://dx.doi.org/10.1016/j.susc.2007.05.034

Alkali halide (100) crystal surfaces are poorly wetted by their own melt at the triple point. We carried out simulations for NaCl(100) within the well tested BMHFT model potential. Calculations of the solid-vapor, solid-liquid and liquid-vapor free energies showed that solid NaCl(100) is a non-melting surface, and explain its bad wetting in detail. The extreme stability of NaCl(100) is ideal for a study of the nanofriction in the high temperature regime, close to and even above the bulk melting temperature (T_M). Our simulations reveal in this regime two distinct and opposite phenomena for plowing and for grazing friction. We found a frictional drop close to T_M for deep ploughing and wear, but on the contrary a frictional rise for grazing, wearless sliding. For both phenomena we obtain a fresh microscopic understanding, relating the former to ``skating'' through a local liquid cloud, the latter to softening of the free substrate surface. It is argued that both phenomena, to be pursued experimentally, should be much more general than the specific NaCl surface case. Most metals in particular possessing one or more close packed non-melting surface, such as Pb, Al or Au(111), should behave quite similarly., Comment: 9 pages, 6 figures; High Temperature Capillarity 2007 (HTC-07) proceeding

As a step towards formulating projective superspace techniques for supergravity theories with eight supercharges, this work is devoted to field theory in five-dimensional N = 1 anti-de Sitter superspace AdS^{5|8} = SU(2,2|1)/SO(4,1) x U(1) which is a maximally symmetric curved background. We develop the differential geometry of AdS^{5|8} and describe its isometries in terms of Killing supervectors. Various off-shell supermultiplets in AdS^{5|8} x S^2 are defined, and supersymmetric actions are constructed both in harmonic and projective superspace approaches. Several families of supersymmetric theories are presented including nonlinear sigma-models, Chern-Simons theories and vector-tensor dynamical systems. Using a suitable coset representative, we make use of the coset construction to develop an explicit realization for one half of the superspace AdS^{5|8} as a trivial fiber bundle with fibers isomorophic to four-dimensional Minkowski superspace., Comment: 50 pages, LaTeX; v2: minor changes, references added; v3: typos corrected, the presentation in subsections 6.3 and 6.5 improved

A large measured 2D diffusion coefficient of gold nanoclusters on graphite has been known experimentally and theoretically for about a decade. When subjected to a lateral force, these clusters should slide with an amount of friction that could be measured. We examine the hypothetical possibility to measure by Quartz Crystal Microbalance (QCM) the phononic sliding friction of gold clusters in the size range around 250 atoms on a graphite substrate between 300 and 600 K. Assuming the validity of Einstein's relations of ordinary Brownian motion and making use of the experimentally available activated behavior of the diffusion coefficients, we can predict the sliding friction and slip times as a function of temperature. It is found that a prototypical deposited gold cluster could yield slip times in the standard measurable size of 10^(-9) sec for temperatures around 450-500 K, or 200 C. Since gold nanoclusters may also melt around these temperatures, QCM would offer the additional chance to observe this phenomenon through a frictional change., Comment: 5 pages, 3 figures. Published. Minimal changes with respect to the previous version

We present new off-shell formulations for the massive superspin-3/2 multiplet. In the massless limit, they reduce respectively to the old minimal (n=-1/3) and non-minimal ($n\neq -1/3, 0$) linearized formulations for 4D N=1 supergravity. Duality transformations, which relate the models constructed, are derived., Comment: 18 pages, LaTeX; v2: minor changes, references added

Liquids play an important role in adhesion and sliding friction. They behave as lubricants in human bodies especially in the joints. However, in many biological attachment systems they acts like adhesives, e.g. facilitating insects to move on ceilings or vertical walls. Here we use molecular dynamics to study how liquids confined at the nanoscale influence the adhesion between solid bodies with smooth and rough surfaces. We show that a monolayer of liquid may strongly affect the adhesion., Comment: 5 pages, 9 color figures. Some figures are in Postscript Level 3 format. Minimal changes with respect to the previous version. Added doi and reference to the published article also inside the paper

We study the sliding of elastic solids in adhesive contact with flat and rough interfaces. We consider the dependence of the sliding friction on the elastic modulus of the solids. For elastically hard solids with planar surfaces with incommensurate surface structures we observe extremely low friction (superlubricity), which very abruptly increases as the elastic modulus decreases. We show that even a relatively small surface roughness or a low concentration of adsorbates may completely kill the superlubricity state., Comment: 9 pages, 14 figures. Minimal changes from the previous version. This manuscript has been published as one of the 25 chapters of the book "Superlubricity", edited by A. Erdemir and J.-M. Martin, Elsevier, Amsterdam (2007)

We study the sliding of elastic solids in adhesive contact with flat and rough interfaces. We consider the dependence of the sliding friction on the elastic modulus of the solids. For elastically hard solids with planar surfaces with incommensurate surface structures we observe extremely low friction (superlubricity), which very abruptly increases as the elastic modulus decreases. We show that even a relatively small surface roughness may completely kill the superlubricity state., Comment: 11 pages, 17 figures, format revtex

Using 4D, N=1 superfield techniques, a discussion of the 6D sigma-model possessing simple supersymmetry is given. Two such approaches are described. Foremost it is shown that the simplest and most transparent description arises by use of a doublet of chiral scalar superfields for each 6D hypermultiplet. A second description that is most directly related to projective superspace is also presented. The latter necessarily implies the use of one chiral superfield and one nonminimal scalar superfield for each 6D hypermultiplet. A separate study of models of this class, outside the context of projective superspace, is also undertaken., Comment: 35 pages, LaTeX. v3: some comments added, version to appear in JHEP

Superhydrophobic surfaces, with liquid contact angle theta greater than 150 degree, have important practical applications ranging from self-cleaning window glasses, paints, and fabrics to low-friction surfaces. Many biological surfaces, such as the lotus leaf, have hierarchically structured surface roughness which is optimized for superhydrophobicity through natural selection. Here we present a molecular dynamics study of liquid droplets in contact with self-affine fractal surfaces. Our results indicate that the contact angle for nanodroplets depends strongly on the root-mean-square surface roughness amplitude but is nearly independent of the fractal dimension D_f of the surface., Comment: 5 Pages, 6 figures. Minimal changes with respect to the previous version

The properties of butane (C4H10) lubricants confined between two approaching solids are investigated by a model that accounts for the curvature and elastic properties of the solid surfaces. We consider the linear n-butane and the branched iso-butane. For the linear molecule, well defined molecular layers develop in the lubricant film when the width is of the order of a few atomic diameters. The branched iso-butane forms more disordered structures which permit it to stay liquid-like at smaller surface separations. During squeezing the solvation forces show oscillations corresponding to the width of a molecule. At low speeds (< 0.1 m/s) the last layers of iso-butane are squeezed out before those of n-butane. Since the (interfacial) squeezing velocity in most practical applications is very low when the lubricant layer has molecular thickness, one expects n-butane to be a better boundary lubricant than iso-butane. N-butane possessing a slightly lower viscosity at high pressures, our result refutes the view that squeeze out should be harder for higher viscosities, on the other hand our results are consistent with wear experiments in which n-butane were shown to protect steel surfaces better than iso-butane., Comment: 7 pages, 10 figures, format revtex. Submitted to J. Chem. Phys

Alkali halide (100) surfaces are anomalously poorly wetted by their own melt at the triple point. We carried out simulations for NaCl(100) within a simple (BMHFT) model potential. Calculations of the solid-vapor, solid-liquid and liquid-vapor free energies showed that solid NaCl(100) is a nonmelting surface, and that the incomplete wetting can be traced to the conspiracy of three factors: surface anharmonicities stabilizing the solid surface; a large density jump causing bad liquid-solid adhesion; incipient NaCl molecular correlations destabilizing the liquid surface, reducing in particular its entropy much below that of solid NaCl(100). Presently, we are making use of the nonmelting properties of this surface to conduct case study simulations of hard tips sliding on a hot stable crystal surface. Preliminary results reveal novel phenomena whose applicability is likely of greater generality., Comment: 7 pages, 6 figure; minor typo corrections; to appear in: Surf. Sci

We investigate the Dijkgraaf-Vafa proposal when supersymmetry is broken. We consider U(N) SYM with chiral adjoint matter where the coupling constants in the tree-level superpotential are promoted to chiral spurions. The holomorphic part of the low-energy glueball superpotential can still be analyzed. We compute the holomorphic supersymmetry breaking contributions using methods of the geometry underlying the N=1 effective gauge theory viewed as a Whitham system. We also study the change in the effective glueball superpotential using perturbative supergraph techniques in the presence of spurions., Comment: 24 pages, LaTeX; minor changes, one reference added, version to appear in JHEP

This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of the solid surface by the melt. Simulations are conducted using two-body rigid ion BMHFT potentials, with full treatment of long-range Coulomb forces. After a preliminary check of the description of bulk NaCl provided by these potentials, which seems generally good even at the melting point, we carry out a new investigation of solid and liquid surfaces. Solid NaCl(100) is found in this model to be very anharmonic and yet exceptionally stable when hot. It is predicted by a thermodynamic integration calculation of the surface free energy that NaCl(100) should be a well ordered, non-melting surface, metastable even well above the melting point. By contrast, the simulated liquid NaCl surface is found to exhibit large thermal fluctuations and no layering order. In spite of that, it is shown to possess a relatively large surface free energy. The latter is traced to a surface entropy deficit, reflecting some kind of surface short range order. Finally, the solid-liquid interface free energy is derived through Young's equation from direct simulation of partial wetting of NaCl(100) by a liquid droplet. It is concluded that three elements, namely the exceptional anharmonic stability of the solid (100) surface, the molecular short range order at the liquid surface, and the costly solid liquid interface, all conspire to cause the anomalously poor wetting of the (100) surface by its own melt in the BMHFT model of NaCl -- and most likely also in real alkali halide surfaces., Comment: modified version of JCP 123, 164701 15 pages, 25 figures

The high temperature surface properties of alkali halide crystals are very unusual. Through molecular dynamics simulations based on Tosi-Fumi potentials, we predict that crystalline NaCl(100) should remain stable without any precursor signals of melting up to and even above the bulk melting point $T_m$. In a metastable state, it should even be possible to overheat NaCl (100) by at least 50 K. The reasons leading to this lack of surface self-wetting are investigated. We will briefly discuss the results of calculations of the solid-vapor and liquid-vapor interface free energies, showing that the former is unusually low and the latter unusually high, and explaining why. Due to that the mutual interaction among solid-liquid and liquid-vapor interfaces, otherwise unknown, must be strongly attractive at short distance, leading to the collapse of any liquid film attempting to nucleate at the solid surface. This scenario naturally explains the large incomplete wetting angle of a drop of melt on NaCl(100)., Comment: 9 pages, 3 figures; to appear in: "Highlights in the quantum theory of condensed matter", a volume in honour of M. P. Tosi on his 72th birthday, ed. Scuola Normale Superiore di Pisa

In this note, we establish the formulation of 6D, N=1 hypermultiplets in terms of 4D chiral-nonminimal (CNM) scalar multiplets. The coupling of these to 6D, N=1 Yang-Mills multiplets is described. A 6D, N=1 projective superspace formulation is given in which the above multiplets naturally emerge. The covariant superspace quantization of these multiplets is studied in details., Comment: 27 pages, LaTeX, minor changes, references added

Alkali halide (100) crystal surfaces are anomalous, being very poorly wetted by their own melt at the triple point. We present extensive simulations for NaCl, followed by calculations of the solid-vapor, solid-liquid, and liquid-vapor free energies showing that solid NaCl(100) is a nonmelting surface, and that its full behavior can quantitatively be accounted for within a simple Born-Meyer-Huggins-Fumi-Tosi model potential. The incomplete wetting is traced to the conspiracy of three factors: surface anharmonicities stabilizing the solid surface; a large density jump causing bad liquid-solid adhesion; incipient NaCl molecular correlations destabilizing the liquid surface. The latter is pursued in detail, and it is shown that surface short-range charge order acts to raise the surface tension because incipient NaCl molecular formation anomalously reduces the surface entropy of liquid NaCl much below that of solid NaCl(100)., Comment: 4 pages, 3 figures

The friction and adhesion between elastic bodies are strongly influenced by the roughness of the surfaces in contact. Here we develop a multiscale molecular dynamics approach to contact mechanics, which can be used also when the surfaces have roughness on many different length-scales, e.g., for self affine fractal surfaces. As an illustration we consider the contact between randomly rough surfaces, and show that the contact area varies linearly with the load for small load. We also analyze the contact morphology and the pressure distribution at different magnification, both with and without adhesion. The calculations are compared with analytical contact mechanics models based on continuum mechanics., Comment: Format Revtex4, two columns, 13 pages, 19 pictures. Submitted for publication in the European Physical Journal E. Third revision with minimal changes: Corrected a few mistyping

We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first part we define phenomena, in particular surface melting and nonmelting, and review some related theoretical approaches, from heuristic theories to computer simulation. In the second part we describe the surface melting/nonmelting behavior of several different classes of solids, ranging from van der Waals crystals, to valence semiconductors, to ionic crystals and metals. In the third part, we address special cases such as strained solids, the defreezing of glass surfaces, and rotational surface melting. Next, we digress briefly to surface layering of a liquid metal, possibly leading to solid-like or hexatic two dimensional phases floating on the liquid. In the final part, the relationship of surface melting to the premelting of nanoclusters and nanowires is reviewed., Comment: 54 pages, 26 figures

Rubber friction on wet rough substrates at low velocities is typically 20-30% smaller than for the corresponding dry surfaces. We show that this cannot be due to hydrodynamics and propose a novel explanation based on a sealing effect exerted by rubber on substrate "pools" filled with water. Water effectively smoothens the substrate, reducing the major friction contribution due to induced viscoelastic deformations of the rubber by surface asperities. The theory is illustrated with applications related to tire-road friction., Comment: Format Revtex 4; 8 pages, 11 figures (no color); Published on Phys. Rev. B (http://link.aps.org/abstract/PRB/v71/e035428); previous work on the same topic: cond-mat/0412045

Surface roughness has a huge impact on many important phenomena. The most important property of rough surfaces is the surface roughness power spectrum C(q). We present surface roughness power spectra of many surfaces of practical importance, obtained from the surface height profile measured using optical methods and the Atomic Force Microscope. We show how the power spectrum determines the contact area between two solids. We also present applications to sealing, rubber friction and adhesion for rough surfaces, where the power spectrum enters as an important input., Comment: Topical review; 82 pages, 61 figures; Format: Latex (iopart). Some figures are in Postscript Level 3

Loss of braking power and rubber skidding on a wet road is still an open physics problem, since neither the hydrodynamical effects nor the loss of surface adhesion that are sometimes blamed really manage to explain the 20-30% observed loss of low speed tire-road friction. Here we advance a novel mechanism based on sealing of water-filled substrate pools by the rubber. The sealed-in water effectively smoothens the substrate, thus reducing the viscoelastic dissipation in bulk rubber induced by surface asperities, well established as a major friction contribution. Starting with the measured spectrum of asperities one can calculate the water-smoothened spectrum and from that the predicted friction reduction, which is of the right magnitude. The theory is directly supported by fresh tire-asphalt friction data., Comment: 5 pages, 4 figures. Published on Nature Materials (November 7th 2004)

The self-wetting properties of ionic crystal surfaces are studied, using NaCl(100) as a prototype case. The anomalously large contact angle measured long ago by Mutaftschiev is well reproduced by realistic molecular dynamics simulations. Based on these results, and on independent determinations of the liquid-vapor and the solid-vapor interface free energy, an estimate of the solid-liquid interface free energy is extracted. The solid-vapor surface free energy turns out to be small and similar to the liquid-vapor one, providing a direct thermodynamic explanation of the reduced wetting ability of the ionic melt., Comment: 8 pages, 3 figures. Proceedings of the ECOSS22 Conference (Praha, 2003) Published on Surface Science (Elsevier)

A recent exciting experiment by Ghosh et al. reported that the flow of an ion-containing liquid such as water through bundles of single-walled carbon nanotubes induces a voltage in the nanotubes that grows logarithmically with the flow velocity v0. We propose an explanation for this observation. Assuming that the liquid molecules nearest the nanotube form a 2D solid-like monolayer pinned through the adsorbed ions to the nanotubes, the monolayer sliding will occur by elastic loading followed by local yield (stick-slip). The drifting adsorbed ions produce a voltage in the nanotube through electronic friction against free electrons inside the nanotube. Thermally excited jumps over force-biased barriers, well-known in stick-slip, can explain the logarithmic voltage growth with flow velocity. We estimate the short circuit current and the internal resistance of the nanotube voltage generator., Comment: 8 pages, 3 figures; published on PRB (http://link.aps.org/abstract/PRB/v69/e235410) and on the Virtual Journal of Nanoscale Science and Technology (http://www.vjnano.org, July 14, 2002, Vol. 10, Iss. 2)

We give the superfield quantization of chiral/nonminimal (CNM) scalar multiplets defined by pairs of N=1 chiral and complex linear scalar superfields kinematically coupled. In the pure massive case we develop the covariant quantization when CNM multiplets are coupled to background gauge superfields. Furthermore, we study some properties of N=1 supersymmetric Yang--Mills theories constructed using CNM scalar matter superfields. In particular, we compute the one--loop contribution to the effective action for the matter superfields, we study the analogue of the Konishi anomaly and discuss some properties of the glueball superpotential., Comment: 15 pages, LaTeX, references added, new comments in section 2, section 4 modified, new section 6 inserted, version to appear on Phys. Lett. B

The expulsion dynamics of the last liquid monolayer of molecules confined between two surfaces has been analyzed by solving the two-dimensional (2D) Navier-Stokes equation for a compressible liquid. We find that the squeeze-out is characterized by the parameter g0 ~ P0/(rho c^2), where P0 is the average perpendicular (squeezing) pressure, rho the liquid (3D) density and c the longitudinal sound velocity in the monolayer film. When g0 << 1 the result of the earlier incompressible treatment is recovered. Numerical results for the squeeze-out time, and for the time-dependence of the radius of the squeezed-out region, indicate that compressibility effects may be non-negligible both in time and in space. In space, they dominate at the edge of the squeeze-out region. In time, they are strongest right at the onset of the squeeze-out process, and just before its completion., Comment: revtex4, 6 pages, 4 figures. Published on PRB on December 31, 2002

We investigate the effects of strain on a crystal surface close to the bulk melting temperature T_m, where surface melting usually sets in. Strain lowers the bulk melting point, so that at a fixed temperature below but close to T_m the thickness of the quasi-liquid film is expected to grow with strain, irrespective of sign. In addition, a strain-induced solid surface free energy increase/decrease takes place, favoring/disfavoring surface melting depending on the sign of strain relative to surface stress. In the latter case one can produce a strain-induced prewetting transition, where for increasing temperature the liquid film suddenly jumps from zero to a finite thickness. This phenomenology is illustrated by a realistic molecular dynamics simulation of strained Al(110)., Comment: Acceped for publication on Surface Science

Strain can affect the morphology of a crystal surface, and cause modifications of its reconstruction even when weak, as in the case of mechanical bending. We carried out calculations of strain-dependent surface free energy and direct bending simulations demonstrating the change of incommensurate reconstruction in Au(111) under strain, in good agreement with recent data. Time-dependent strain should cause a sliding of the topmost layer over the second, suggesting an interesting case of nanofriction. Bending strain could also be used to fine tune the spacing of selectively absorbed nanoclusters., Comment: 4 pages, 5 figures. Published on PRB Rapid Comm. Major revision

We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem formula, and subsequent integration of the stress with respect to strain as a function of bending curvature. The method is exemplified by obtaining and comparing free energy changes with curvature of various reconstructed Au(001) surfaces., Comment: 14 pages, 2 figures, accepted for publication in Surface Science (ECOSS-19)

Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source or a sink of atoms, in the simulation as well as in real life. A single surface step can be introduced by suitably modifying planar Periodic Boundary Conditions (PBC), to accommodate the generally inequivalent stacking of two adjacent layers. We discuss here how, through the introduction of two orthogonal surface steps, particle number conservation may no longer represent a fatal constraint for the study of these surface transitions. As an example, we apply the method for estimating temperature-induced lateral density increase of the reconstructed Au (001) surface; the resulting anisotropic cell change is consistent with experimental observations. Moreover, we implement this kind of scheme in conjunction with the variable curvature MD method, recently introduced by our group., Comment: 9 pages, 5 figures, accepted for publication in Surface Science (ECOSS-19)