Energy corrugation in atomic-scale friction on graphite revisited by molecular dynamics simulations

Although atomic stick–slip friction has been extensively studied since its first demonstration on graphite,the physical understanding of this dissipation-dominated phenomenon is still very limited. In this work, we perform molecular dynamics(MD) simulations to study the frictional behavior of a diamond tip sliding over a graphite surface. In contrast to the common wisdom, our MD results suggest that the energy barrier associated lateral sliding(known as energy corrugation) comes not only from interaction between the tip and the top layer of graphite but also from interactions among the deformed atomic layers of graphite. Due to the competition of these two subentries, friction on graphite can be tuned by controlling the relative adhesion of different interfaces.For relatively low tip-graphite adhesion, friction behaves normally and increases with increasing normal load. However,for relatively high tip-graphite adhesion, friction increases unusually with decreasing normal load leading to an effectively negative coefficient of friction, which is consistent with the recent experimental observations on chemically modified graphite. Our results provide a new insight into the physical origins of energy corrugation in atomic scale friction.     

Nanoscale finite element models for vibrations of single-walled carbon nanotubes: atomistic versus continuum

By the atomistic and continuum finite element models, the free vibration behavior of single-walled carbon nanotubes （SWCNTs） is studied. In the atomistic finite element model, the bonds and atoms are modeled by the beam and point mass elements, respectively. The molecular mechanics is linked to structural mechanics to determine the elastic properties of the mentioned beam elements. In the continuum finite element approach, by neglecting the discrete nature of the atomic structure of the nanotubes, they are modeled with shell elements. By both models, the natural frequencies of SWCNTs are computed, and the effects of the geometrical parameters, the atomic structure, and the boundary conditions are investigated. The accuracy of the utilized methods is verified in comparison with molecular dynamic simulations. The molecular structural model leads to more reliable results, especially for lower aspect ratios. The present analysis provides valuable information about application of continuum models in the investigation of the mechanical behaviors of nanotubes.     

A universal method to calculate the surface energy density of spherical surfaces in crystals

Surface energy plays an important role in the mechanical performance of nanomaterials;however, deter-mining the surface energy density of curved surfaces remains a challenge. In this paper, we conduct atomic simulations to calculate the surface energy density of spherical surfaces in various crystalline metals. It is found that the average sur-face energy density of spherical surfaces remains almost constant once its radius exceeds 5 nm. Then, using a geomet-rical analysis and the scaling law, we develop an analytical approach to estimate the surface energy density of spherical surfaces through that of planar surfaces. The theoretical pre-diction agrees well with the direct atomic simulations, and thus provides a simple and general method to calculate the surface energy density in crystals.     

Static analysis of ultra-thin beams based on a semi-continuum model

A linear semi-continuum model with discrete atomic layers in the thickness direction was developed to investigate the bending behaviors of ultra-thin beams with nanoscale thickness.The theoretical results show that the deflection of an ultra-thin beam may be enhanced or reduced due to different relaxation coefficients.If the relaxation coefficient is greater/less than one,the deflection of micro/nano-scale structures is enhanced/reduced in comparison with macro-scale structures.So,two opposite types of size-dependent behaviors are observed and they are mainly caused by the relaxation coefficients.Comparisons with the classical continuum model,exact nonlocal stress model and finite element model (FEM) verify the validity of the present semi-continuum model.In particular,an explanation is proposed in the debate whether the bending stiffness of a micro/nano-scale beam should be greater or weaker as compared with the macro-scale structures.The characteristics of bending stiffness are proved to be associated with the relaxation coefficients.     

Analysis and handling of bio-nanoparticles and environmental nanoparticles using electrostatic aerosol mobility

The successful application of differential mobility analysis for the characterization and manipulation of nanoparticles at atmospheric pressure has given rise to further development of this technique.The parallel differential mobility analyzer provides the possibility to simultaneously measure a size spectrum of nanoparticles and select a particular set of nanoparticles with a defined size for collection(as well as enrichment) and further orthogonal analysis(as for example electron microscopy,atomic force microscopy or mass spectrometry).Performing a high resolution measurement of electrical mobility diameters allows molecular weight determination of species with ultrahigh molecular masses in the mega Dalton range(e.g.protein complexes).The precise size measurement of the human rhinovirus has confirmed the potential of this technique to analyze even intact infectious human-pathogenic viruses. Moreover,the real-time measurement of nanoparticle occurrence in an urban environment confirms the versatility of the method presented here and its applicability also in other areas of importance.     

Atomic resolution in noncontact AFM by probing cantilever frequency shifts

Rutile TiO2 （001） quantum dots （or nano-marks） in different shapes were used to imitate uncleaved material surfaces or materials with rough surfaces. By numerical integration of the equation of motion of cantilever for silicon tip scanning along the [110] direction over the rutile TiO2 （001） quantum dots in ultra high vacuum （UHV）, scanning routes were explored to achieve atomic resolution from frequency shift image. The tip-surface interaction forces were calculated from Lennard-Jones （12-6） potential by the Hamaker summation method. The calculated results showed that atomic resolution could be achieved by frequency shift image for TiO2 （001） surfaces of rhombohedral quantum dot scanning in a vertical route, and spherical cap quantum dot scanning in a superposition route.2007 Chinese Society of Particuology and Institute of Process Engineering, Chinese Academy of Sciences. Published by Elsevier B.V.     

Artificial boundary conditions for Euler–Bernoulli beam equation

In a semi-discretized Euler-Bernoulli beam equa- tion, the non-nearest neighboring interaction and large span of temporal scales for wave propagations pose challenges to the effectiveness and stability for artificial boundary treat- ments. With the discrete equation regarded as an atomic lattice with a three-atom potential, two accurate artificial boundary conditions are first derived here. Reflection co- efficient and numerical tests illustrate the capability of the proposed methods. In particular, the time history treatment gives an exact boundary condition, yet with sensitivity to nu- merical implementations. The ALEX （almost EXact） bound- ary condition is numerically more effective.     

INTERACTION-MEDIATED GROWTH OF CARBON NANOTUBES ON ACICULAR SILICA-COATED α-Fe CATALYST BY CHEMICAL VAPOR DEPOSITION

Multi-walled carbon nanotubes (MWNTs) with 20 nm outer diameter were prepared by chemical vapor deposition of ethylene using ultrafine surface-modified acicular α-Fe catalyst particles.The growth mechanism of MWNTs on the larger catalyst particles are attributed to the interaction between the Fe nanoparticles with the surface-modified silica layer.This interaction-mediated growth mechanism is illustrated by studying the electronic,atomic and crystal properties of surface-modified catalysts and MWNTs products by characterization with X-ray diffraction (XRD),transmission electron microscopy (TEM),high resolution transmission electron microscopy (HRTEM),thermal gravimetric analysis (TGA) and Raman spectra.     

ENHANCED OIL RECOVERY BY FLOODING WITH HYDROPHILIC NANOPARTICLES

In this paper, the mechanism of enhanced oil recovery using lipophobic and hydrophilic polysilicon （LHP） nanoparticles ranging in size from 10 to 500 nm for changing the wettability of porous media was analysed theoretically. A one-dimensional two-phase mathematical model considering the migration and adsorption of LHP and wettability change in reservoir rock was proposed, and a simulator was developed to quantitatively predict the changes in relative and effective permeability of the oil and water phases and the oil recovery in sandstone after water driving. Numerical simulations were conducted to study the distribution of the particle concentration, the reduction in porosity and absolute permeability, the LHP volume retention on pore walls and in pore throats along a dimensionless distance, and oil production performance. In conclusion, oil recovery can obviously be improved by flooding with hydrophilic nanometer powders though permeability declines for the retention of nanoparticles in porous media. It is suggested that an LHP concentration ranging from 0.02 to 0.03 is preferable to enhance oil recovery.     

Vibration analysis of atomic force microscope cantilevers in contact resonance force microscopy using Timoshenko beam model

Timoshenko beam model is employed to investigate the vibration of atomic force microscope(AFM)cantilevers in contact resonance force microscopy(CRFM).Characteristic equation with both vertical and lateral tip-sample contact is derived.The contact resonance frequencies(CRFs)obtained by the Timoshenko model are compared with those by the Euler-Bernoulli model.A method is proposed to correct the wave number obtained by the Euler-Bernoulli model.The forced vibration is compared between the two models.Results reveal that the Timoshenko model is superior to the Euler-Bernoulli model in predicting the vibration characteristics for cantilevers’higher eigenmodes.     

Rate effect and coupled evolution of atomic motions and potential landscapes

Since rate effect of materials plays a key role in impact engineering, the microscopic mechanism of rate effect is investigated at molecular level in this paper. The results show that rate effect on the strength of atomic system is closely related to the coupled evolution of atomic motions and potential landscapes. Accordingly, it becomes possible to develop a new algorithm of molecular simulation, which could properly and efficiently demonstrate strain rate effect under a wide range of loading rates and unveil the mecha- nisms underlying the strain rate effects.     

Trans-scale mechanics： looking for the missing links between continuum and micro/nanoscopic reality

Problems involving coupled multiple space and time scales offer a real challenge for conventional frame-works of either particle or continuum mechanics. In this paper, four cases studies （shear band formation in bulk metallic glasses, spallation resulting from stress wave, interaction between a probe tip and sample, the simulation of nanoindentation with molecular statistical thermodynamics） are provided to illustrate the three levels of trans-scale problems （problems due to various physical mechanisms at macro-level, problems due to micro-structural evolution at macro/micro-level, problems due to the coupling of atoms/ molecules and a finite size body at micro/nano-level） and their formulations. Accordingly, non-equilibrium statistical mechanics, coupled trans-scale equations and simultaneous solutions, and trans-scale algorithms based on atomic/molecular interaction are suggested as the three possible modes of trans-scale mechanics.     

MECHANISMS UNDERLYING TWO KINDS OF SURFACE EFFECTS ON ELASTIC CONSTANTS

Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample： elastic modulus either decreases or increases with decreasing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the microstructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, and the elastic moduli decrease with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coordination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair potential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface respectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk are located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one-dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by the electron redistribution.     

STABILITY CHARACTERISTICS OF SINGLE-LAYERED ZINC OXIDE NANOSHEETS UNDER UNIAXIAL LOADING

This paper is aimed to propose a three-dimensional model which would be used for investigation on the mechanical behavior of single-layered zinc oxide nanosheets. To develop this model, molecular mechanics is coupled with the density functional theory. Simulating the hexagonal lattices of nanosheets as a hexagonal mechanical structure composed of structural beam elements, the buckling behavior of zinc oxide nanosheets is studied. Effects of different parameters on the stability of armchair and zigzag nanosheets are examined. It is shown that the buckling forces of zigzag nanosheets are slightly greater than those of armchair ones. However, with increasing size of nanosheets the effect of atomic structure on the stability of nanosheets diminishes.By studying the effect of end conditions on the buckling behavior of nanosheets, it is shown the stability of nanosheets is affected significantly by boundary conditions.     

Experimental study of evaporation of sessile water droplet on PDMS surfaces

Evaporation of sessile water droplet on polydimethylsiloxane （PDMS） surfaces with three different curing ratios （5：1, 10：1, and 20：1） was experimentally investigated in this paper. We show that the constant contact radius （CCR） evaporation on surface with high curing ratio lasts longer than that with low curing ratio. We also measured Young＇s moduli of PDMS films by using atomic force microscopy （AFM） and simulated surface deformation of PDMS films induced by sessile water droplet. With increasing curing ratio of PDMS film, Young＇s modulus of PDMS film is getting lower, and then there will be larger surface deformation and more elastic stored energy. Since such energy acts as a barrier to keep the three-phase contact line pinned, thus it will result in longer CCR evaporation on PDMS surface with higher curing ratio.     

Influence of atomic force microscope (AFM) probe shape on adhesion force measured in humidity environment

In micro-manipulation, the adhesion force has very important influence on behaviors of micro-objects. Here, a theoretical study on the effects of humidity on the adhesion force is presented between atomic force microscope （AFM） tips and substrate. The analysis shows that the precise tip geometry plays a critical role on humidity depen- dence of the adhesion force, which is the dominant factor in manipulating micro-objects in AFM experiments. For a blunt （paraboloid） tip, the adhesion force versus humidity curves tends to the apparent contrast （peak-to-valley corrugation） with a broad range. This paper demonstrates that the abrupt change of the adhesion force has high correla- tion with probe curvatures, which is mediated by coordinates of solid-liquid-vapor contact lines （triple point） on the probe profiles. The study provides insights for further under- standing nanoscale adhesion forces and the way to choose probe shapes in manipulating micro-objects in AFM experiments.     

Scalable gas-phase processes to create nanostructured particles

The properties of nanoparticles are often different from those of larger grains of the same solid material because of their very large specific surface area. This enables many novel applications, but properties such as agglomeration can also hinder their potential use. By creating nanostructured particles one can take optimum benefit from the desired properties while minimizing the adverse effects. We aim at developing high-precision routes for scalable production of nanostructured particles. Two gas-phase synthesis routes are explored. The first one - covering nanoparticles with a continuous layer - is carried out using atomic layer deposition in a fluidized bed. Through fluidization, the full surface area of the nanoparticles becomes available. With this process, particles can be coated with an ultra-thin film of constant and well-tunable thickness. For the second route - attaching nanoparticles to larger particles - a novel approach using electrostatic forces is demonstrated. The micron-sized particles are charged with one polarity using tribocharging. Using electrospraying, a spray of charged nanoparticles with opposite polarity is generated. Their charge prevents agglomeration, while it enhances efficient deposition at the surface of the host particle. While the proposed processes offer good potential for scale-up, further work is needed to realize large-scale processes.     

NANO SCIENCE AND ENGINEERING IN SOLID MECHANICS

According to National Science Foundation （NSF） Director A. Bement, ‘Transformative research is... research driven by ideas that stand a reasonable chance of radically changing our understanding of an important existing scientific concept or leading to the creation of a new paradigm or field of science is also characterized by its challenge to current understanding or its pathway to new frontiers.＇ Nanotechnology is one of such frontiers. It is the creation of new materials, devices and systems at the molecular level--phenomena associated with atomic and molecular interactions strongly influence macroscopic material properties with significantly improved mechanical, optical, chemical, electrical... properties. Former NSF Director Rita Colwell in 2002 declared, ‘nanoscale technology will have an impact equal to the Industrial Revolution＇. The transcendent technologies include nanotechnology, microelectronics, information technology and biotechnology as well as the enabling and supporting mechanical and civil infrastructure systems and materials. These technologies are the primary drivers of the twenty first century and the new economy. Mechanics is an essential eleraent in all of the transcendent technologies. Research opportunities, education and challenges in mechanics, including experimental, numerical and analytical methods in nanomechanics, carbon nano-tubes, bio-inspired materials, fuel cells, as well as improved engineering and design of materials are presented and discussed in this paper.     

Dynamic quasi-continuum model for plate-type nano-materials and analysis of fundamental frequency

A dynamic quasi-continuum model is presented to analyze free vibration of plate-type cubic crystal nano-materials.According to the Hamilton principle,fundamental governing equations in terms of displacement components and angles of rotations are given.As an application of the model,the cylindrical bending deformation of the structure fixed at two ends is analyzed,and a theoretical formula evaluating the fundamental frequency is obtained by using Galerkin's method.Meanwhile,the solution for the classical continuous plate model is also derived,and the size-dependent elastic modulus and Poisson's ratio are taken in computation.The frequencies corresponding to different atomic layers are numerically presented for the plate-type NaC l nano-materials.Furthermore,a molecular dynamics(MD)simulation is conducted with the code LAMMPS.The comparison shows that the present quasi-continuum model is valid,and it may be used as an alternative model,which reflects scale effects in analyzing dynamic behaviors of such plate-type nano-materials.     

Nanoscale strain engineering of graphene and graphene-based devices

Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness. In particular, strained graphene can result in both charging effects and pseudo-magnetic fields, so that controlled strain on a perfect graphene lattice can be tailored to yield desirable electronic properties. Here, we describe the theoretical foundation for strain-engineering of the electronic properties of graphene, and then provide experimental evidence for strain-induced pseudo-magnetic fields and charging effects in monolayer graphene. We further demonstrate the feasibility of nano-scale strain engineering for graphene-based devices by means of theoretical simula-tions and nano-fabrication technology.