Qualitative study of nanocluster positioning process: Planar molecular dynamics simulations

One of the key factors in the assembly of nanoclusters is the precise positioning of them by a manipulation system. Currently the size of clusters used as building blocks is shrinking down to a few nanometers. In such cases, the particle nature of matter plays an important role in the manipulator/cluster/substrate interactions. Having a deeper insight to the aforementioned nano-scale interactions is crucial for prediction and understanding of the behavior of nanoclusters during the positioning process. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing planar simulations can provide a fairly acceptable qualitative tool for our purpose while the computation time is greatly reduced in comparison to 3D simulations. The system consists of a tip, cluster and substrate. The focus of the present research is on ultra-fine metallic nanoclusters. To perform this research, Nose–Hoover dynamics and Sutton–Chen interatomic potential will be used to investigate the behavior of the above system which is made from different transition metals. The effects of material type, tip form and manipulation strategy on the success of the process have been investigated by planar molecular dynamics. Such qualitative simulation studies can evaluate the chance of success of a certain nanopositioning scenario regarding different working conditions before consuming large-scale computation time or high experimental expenses.     

Manipulation of biomolecules: A molecular dynamics study

With the rapid progression of bionanorobotics, manipulation of nano-scale biosamples is becoming increasingly attractive for different biological purposes. Nevertheless, the interaction between a robotic probe and a biological sample is poorly understood and the conditions for appropriate handling is not well-known. Here, we use the molecular dynamics (MD) simulation method to investigate the manipulation process when a nanoprobe tries to move a biosample on a substrate. For this purpose, we have used Ubiquitin (UBQ) as the biomolecule, a single-walled carbon nanotube (SWCNT) as the manipulation probe, and a double-layered graphene sheets as the substrate. A series of simulations were conducted to study the effects of different conditions on the success of the manipulation process. These conditions include the tip diameter, the vertical gap between the tip and substrate, and the initial orientation of the protein. Also we have studied two strategies for the manipulation of the protein by a nano-scale probe that we have named pushing and pulling. Interaction force between carbon nanotube (CNT) tips and the biomolecule, the root-mean-square deviation (RMSD), and the radius of gyration of the protein are monitored for different conditions. We found that larger tip diameters, smaller gaps between tip and substrate, and a pulling strategy increase the chance of a successful manipulation.     

The effect of bulk gas diffusivity on apparent pulverized coal char combustion kinetics

Apparent char kinetic rates are commonly used to predict pulverized coal char burning rates. These kinetic rates quantify the char burning rate based on the temperature of the particle and the oxygen concentration at the external particle surface, inherently neglecting the impact of variations in the internal diffusion rate and penetration of oxygen. To investigate the impact of bulk gas diffusivity on these phenomena during Zone II burning conditions, experimental measurements were performed of char particle combustion temperature and burnout for a subbituminous coal burning in an optical entrained flow reactor with helium and nitrogen diluents. The combination of much higher thermal conductivity and mass diffusivity in the helium environments resulted in cooler char combustion temperatures than in equivalent N₂ environments. Measured char burnout was similar in the two environments for a given bulk oxygen concentration but was approximately 60% higher in helium environments for a given char combustion temperature. To augment the experimental measurements, detailed particle simulations of the experimental conditions were conducted with the SKIPPY code. These simulations also showed a 60% higher burning rate in the helium environments for a given char particle combustion temperature. To differentiate the effect of enhanced diffusion through the external boundary layer from the effect of enhanced diffusion through the particle, additional SKIPPY simulations were conducted under selected conditions in N₂ and He environments for which the temperature and concentrations of reactants (oxygen and steam) were identical on the external char surface. Under these conditions, which yield matching apparent char burning rates, the computed char burning rate for He was 50% larger, demonstrating the potential for significant errors with the apparent kinetics approach. However, for specific application to oxy-fuel combustion in CO₂ environments, these results suggest the error to be as low as 3% when applying apparent char burning rates from nitrogen environments.     

Femtosecond-laser nanofabrication onto silicon surface with near-field localization generated by plasmon polaritons in gold nanoparticles with oblique irradiation

Nanohole fabrication process with gold nanoparticles irradiated by femtosecond laser at different incident angles is investigated. Nanoparticles with diameter of 200 nm and laser irradiation with center wavelength of 800 nm are used in the present study. The analysis of the electromagnetic field distribution in the near-field zone of the particle is made by simulations based on finite-differential time domain (FDTD) method. It is shown that when gold nanoparticle is irradiated by laser pulse surface plasmon excitation can be induced, and associated with it, high-intensity near field is produced in a limited area around the particle. It is found that the change of the irradiation conditions by means of irradiation from various incident directions gives a possibility of laser nanoprocessing with tunable characteristics. Our results show that enhanced optical intensity is able to be induced on the substrate surface regardless of incident direction of the laser due to the image charge interaction with the substrate. Furthermore, the use of p-polarized laser irradiation at a certain angle gives a minimum of the spatial dimensions of the enhanced zone on the substrate which is about two times smaller than that obtained at normal incidence.     

Modeling of the rough spherical nanoparticles manipulation on a substrate based on the AFM nanorobot

In this paper, dynamic behavior of the rough spherical micro/nanoparticles during pulling/pushing on the flat substrate has been investigated and analyzed. For this purpose, at first, two hexagonal roughness models (George and Cooper) were studied and then evaluations for adhesion force were determined for rough particle manipulation on flat substrate. These two models were then changed by using of the Rabinovich theory. Evaluations were determined for contact adhesion force between rough particle and flat substrate; depth of penetration evaluations were determined by the Johnson–Kendall–Roberts contact mechanic theory and the Schwartz method and according to Cooper and George roughness models. Then, the novel contact theory was used to determine a dynamic model for rough micro/nanoparticle manipulation on flat substrate. Finally, simulation of particle dynamic behavior was implemented during pushing of rough spherical gold particles with radii of 50, 150, 400, 600, and 1,000 nm. Results derived from simulations of particles with several rates of roughness on flat substrate indicated that compared to results for flat particles, inherent roughness on particles might reduce the rate of critical force needed for sliding and rolling given particles. Given a fixed radius for roughness value and increased roughness height, evaluations for sliding and rolling critical forces showed greater reduction. Alternately, the rate of critical force was shown to reduce relative to an increased roughness radius. With respect to both models, based on the George roughness model, the predicted rate of adhesion force was greater than that determined in the Cooper roughness model, and as a result, the predicted rate of critical force based on the George roughness model was closer to the critical force value of flat particle.     

MANIPULATION OF ATOMS, MOLECULES AND CLUSTERS FOR CONSTRUCTION OF NANOSYSTEMS

Controlled manipulations with the scanning tunneling microscope (STM) down to the scale of small molecules and single atoms allow to built molecular and atomic nanosystems, leading to the fascinating possibility of creating manmade structures on atomic scale. Here we present a short review on atomic scale manipulation investigations. Upon soft lateral manipulation of adsorbed species, in which only tip/particle forces are used, three different manipulation modes (pushing, pulling, sliding) can be discerned. We show that even the manipulation of highly coordinated native substrate atoms is possible and we demonstrate how this can be applied as local analytic and synthetic chemistry tools, with important consequences on surface structure research. Vertical manipulation of Xe and CO is demonstrated, leading to improved imaging with functionalized tips. With CO deliberately transferred to the tip, we have also succeeded to perform vibrational spectroscopy on single molecules. Furthermore, we describe how we have reproduced a full chemical reaction with single molecules, whereby all basic steps, namely preparation of the reactants, diffusion and association, are induced with the STM tip. Finally, we have extended the manipulation techniques to large specially designed molecules by performing lateral manipulation in constant height and realizing the principle of a conformational molecular switch.     

Optimization of Nanofluidic Devices for Geometry-Induced Electrostatic Trapping

Nanoparticle trapping in a nanofluidic device utilizing geometry-induced electrostatic (GIE) potential trap is an efficient and robust way to perform nano‑object confinement and single particle studies. The GIE‑trapping is a passive method that solely depends on the device geometry and device-particle surface interaction. Therefore, optimization of a nanofluidic device based on experimental requirements, helps to achieve stiffer single-particle trapping. The efficiency of a GIE‑trapping device is defined in terms of residence time and trapping stiffness of the nanoparticle inside a potential trap. The present study reveals all crucial parameters that affect the device efficiency, particle trapping stiffness, and particle residence time. Furthermore, the trends of particle trapping stiffness are presented as a function of crucial parameters and demonstrate two variants of simulations to estimate the particle trapping efficiency: (a) using charged particle, and (b) using point charge approximation. Simulations with charged particle give more realistic values related to particle trapping whereas simulations with point charge approximation is a faster approach which gives approximate values and a guideline for more rigorous simulations. The results demonstrate a good agreement with experimental observations and hold the key for future developments in this field, wherein a device geometry can be very precisely optimized.     

Giant Enhancement of Diffusion in a Tilted Egg-Carton Potential

Diffusion of a particle on a tilted periodic surface such as the egg-carton potential is investigated using Langevin Monte Carlo simulations.It is found that the effective diffusion coefficient of the particle related to the onedimensional case can be greatly enhanced,when the local minima of such potential along the x and y directions are close to vanishing.A relation between the group diffusion and the phase diffusion is used to analyze the enhancement mechanism of the diffusion.     

Reliable lateral manipulation of a single Ag adatom on a Ag(1 1 1) surface with a trimer-apex tip

We study the reliability of the lateral manipulation of a single Ag adatom on a Ag(1 1 1) surface with the single-atom and trimer-apex tips based on molecular statics simulations using surface embedded-atom-method potential. The dependence of the manipulation reliability on tip height and orientation is investigated. For the single-atom tip the manipulation reliability increases monotonically with decreasing tip height, which is owing to the strengthened lateral tip-adatom interaction as the tip height lowers. For the trimer-apex tip, the manipulation reliability is sensitive to the tip orientation in the lower tip-height range, while in the higher tip-height range the manipulation reliability is independent of the tip orientation and moreover can be greatly improved due to the strong vertical attraction of the tip on the adatom as compared to the single-atom tip. We also compare these results to those for manipulating single Cu adatoms on the Cu(1 1 1) surface, reveal the underlying physics, and propose the method to improve the manipulation reliability for different systems.     

Investigation of two-dimensional acoustic resonant modes in a particle separator

Within an acoustic standing wave particles experience acoustic radiation forces, a phenomenon which is exploited in particle or cell manipulation devices. When developing such devices, one-dimensional acoustic characteristics corresponding to the transducer(s) are typically of most importance and determine the primary radiation forces acting on the particles. However, radiation forces have also been observed to act in the lateral direction, perpendicular to the primary radiation force, forming striated patterns. These lateral forces are due to lateral variations in the acoustic field influenced by the geometry and materials used in the resonator. The ability to control them would present an advantage where their effect is either detrimental or beneficial to the particle manipulation process. The two-dimensional characteristics of an ultrasonic separator device have been modelled within a finite element analysis (FEA) package. The fluid chamber of the device, within which the standing wave is produced, has a width to height ratio of approximately 30:1 and it is across the height that a half-wavelength standing wave is produced to control particle movement. Two-dimensional modal analyses have calculated resonant frequencies which agree well with both the one-dimensional modelling of the device and experimentally measured frequencies. However, these two-dimensional analyses also reveal that these modes exhibit distinctive periodic variations in the acoustic pressure field across the width of the fluid chamber. Such variations lead to lateral radiation forces forming particle bands (striations) and are indicative of enclosure modes. The striation spacings predicted by the FEA simulations for several modes compare well with those measured experimentally for the ultrasonic particle separator device. It is also shown that device geometry and materials control enclosure modes and therefore the strength and characteristics of lateral radiation forces, suggesting the potential use of FEA in designing for the control of enclosure modes in similar particle manipulator devices.     

Morphology of supported silver nanoparticles characterized by?optical and thermal desorption spectroscopy

Silver nanoparticles grown on a quartz substrate are investigated with optical and thermal desorption spectroscopy (TDS). Detailed information on the nanoparticle morphology is gained with new methods of data analysis. First, fitting the extinction spectra, using a comprehensive model, allows an estimation of the effective particle–particle distance. Second, the total surface area of the particles is determined with TDS of xenon. Third, the dependence of the plasmon resonance position on the amount of adsorbed xenon or benzene is used as a measure of the average particle size. The results for these three parameters, which are critical for potential applications of nanoparticle arrays, are shown to be mutually consistent. The methods demonstrated here are complementary to scanning probe techniques which characterize the particle morphology on a microscopic length scale.     

Energy oscillations in a one-dimensional harmonic crystal on an elastic substrate

A one-dimensional harmonic crystal on an elastic substrate is considered as a stochastic system into which randomness is introduced through initial conditions. The use of the particle velocity and displacement covariances reduces the stochastic problem to a closed deterministic problem for statistical characteristics of particle pairs. An equation of rapid motion that describes oscillations of potential and kinetic energy components of the system has been derived and solved. The obtained solutions are used to determine the character and to estimate the time of decay of the transient process that brings the system to thermodynamic equilibrium.     

Corona charging of granular layers of insulating particles at the surface of a grounded electrode

The aim of the present paper is to introduce a simple experimental technique for estimating the corona charging conditions of insulating granules that form a layer at the surface of the grounded electrode of roll-type electrostatic separators. The basic idea consists in measuring the potential at any point on the surface of this layer by means of an electrostatic probe. The capacity of the probe–layer system being constant, the measured potential is proportional to the charge. The results clearly show that the charges imparted to the particles in the corona discharge depend on their positions at the surface of the electrode and on the inter-electrode spacing. This observation could be of use, for instance, to particle charging simulations performed as a preliminary step of any feasibility study of new electrostatic separation applications.     

Micro-mechanical analysis of dynamic processes of nanomanipulation

In this study, atomic force microscope (AFM) tips are used as tools to cut and manipulate carbon nanotubes on various surfaces. The lateral forces acting on AFM tips during manipulation are also recorded and analyzed from the perspective of micro-mechanics. It is found that differences in surface conditions can lead to obvious increase in micro-friction between nanotube and substrate. And also due to rehybridization, carbon nanotubes present excellent resilience when undergoing different degrees of strain. Finally, carbon nanotubes can complexly deform from elastic stage to plastic stage before complete rupture.     

Micro-mechanical analysis of dynamic processes of nanomanipulation

In this study, atomic force microscope (AFM) tips are used as tools to cut and manipulate carbon nanotubes on various surfaces. The lateral forces acting on AFM tips during manipulation are also recorded and analyzed from the perspective of micro-mechanics. It is found that differences in surface conditions can lead to obvious increase in micro-friction between nanotube and substrate. And also due to rehybridization, carbon nanotubes present excellent resilience when undergoing different degrees of strain. Finally, carbon nanotubes can complexly deform from elastic stage to plastic stage before complete rupture.     

Stimulation of vapor nucleation on perfect and imperfect hexagonal lattice surfaces

Monte Carlo simulations of water vapor nucleation on a perfect crystal surface and on a surface with defects are performed. Mass exchange with the vapor phase is modeled by using an open ensemble. Cluster-substrate interaction is described in terms of conventional atom-atom potentials. The Hamiltonian of the system includes expressions for electrostatic, polarization, exchange, and dispersion interactions. The Gibbs free energy and work of adsorption are calculated by Monte Carlo simulation in the bicano?nical ensemble. The microscopic structure of nuclei is analyzed in terms of pair correlation functions. Periodic boundary conditions are used to simulate an infinite substrate surface. Molecule-substrate and molecule-molecule long-range electrostatic interactions are calculated by summing the Fourier harmonics of the electrostatic potential. Dispersion interactions are calculated by direct summation over layers of unit cells. Nucleation on a surface with matching structure follows a layer-by-layer mechanism. The work of adsorption per molecule of a monolayer on the substrate surface has a maximum as a function of nucleus size. The steady rate of nucleation of islands of supercritical size is evaluated. The work of adsorption per molecule for layer-by-layer film growth is an oscillating function of cluster size. As a function of layer number, it has a minimum depending on the vapor pressure. The electric field generated by a microscopic surface protrusion destroys the layered structure of the condensate and eliminates free-energy nucleation barriers. However, point lattice defects do not stimulate explosive nucleation.     

Quantitative simulations of ratchet potential in a dusty plasma ratchet

Using a dusty plasma ratchet, one can realize the rectification of charged dust particle in a plasma. To obtain the ratchet potential dominating the rectification, here we perform quantitative simulations based on a two-dimensional fluid model of capacitively coupled plasma. Plasma parameters are firstly calculated in two typical cross sections of the dusty plasma ratchet which cut vertically the saw channel at different azimuthal positions. The balance positions of charged dust particle in the two cross sections then can be found exactly. The electric potentials at the two balance positions have different values. Using interpolation in term of a double-sine function from previous experimental measurement, an asymmetrical ratchet potential along the saw channel is finally obtained. The asymmetrical orientation of the ratchet potential depends on discharge conditions. Quantitative simulations further reproduce our previous experimental phenomena such as the rectification of dust particle in the dusty plasma ratchet.     

Reliable Lateral Manipulation of Single Adatom on Metal fcc（lll） Surfaces with a Single-Atom Tip

Using molecular statistics simulations based on the embedded atom method potential, we investigate the reliability of the lateral manipulation of single Pt adatom on Pt（111） surface with a single-atom tip for different tip heights （tip-surface distance） and tip orientations. In the higher tip-height range, tip orientation has little influence on the reliability of the manipulation, and there is an optimal manipulation reliability in this range. In the lower tip- height range the reliability is sensitive to the tip orientation, suggesting that we can obtain a better manipulation reliability with a proper tip orientation. These results can also be extended to the lateral manipulation of Pd adatom on P d （111） surface.     

Structure and dynamics of graphite-supported bimetallic nanoclusters

Molecular dynamics simulations are used to analyze the structure and dynamics of isolated bimetallic nanoclusters of 343 (Cu-Ni) and 1000 atoms (Cu-Ni and Pt-Au) deposited on a graphite substrate. The metal-metal interactions are modeled with the many-body Sutton-Chen potential, and a Lennard-Jones potential is used to describe the metal-carbon interactions. The nanocluster melting temperature is determined from caloric and heat capacity curves, and the atomic distribution is studied layer-by-layer as a function of temperature in a direction perpendicular to the substrate plane. Changes in the nanocluster shape as temperature increases are monitored through deformation parameters that show clear evidence of structural and melting transitions as well as of atomic surface diffusion in the cluster. Dynamic properties such as atomic and whole-cluster diffusion, and the motion of the metal atoms at the interface metal/graphite are characterized as a function of temperature.     

Gauss声束对离轴椭圆柱的声辐射力矩

利用部分波展开法求解得到了Gauss声束入射下刚性和非刚性椭圆柱的声散射系数,推导了一般情况下的声辐射力矩表达式.在此基础上,通过一系列数值仿真详细分析了离轴距离、入射角度和束腰半径对声辐射力矩的影响.结果表明:正向与负向声辐射力矩均可以在一定条件下存在;低频情况下刚性椭圆柱比非刚性椭圆柱更容易产生较强的声辐射力矩;特定频率的入射声场可以激发出非刚性椭圆柱不同阶的共振散射模式,因而非刚性椭圆柱的声辐射力矩峰值与频率的关系更密切;增加束腰半径有利于扩大散射截面,进而增加椭圆柱的声辐射力矩.该研究结果预期可以为利用声辐射力矩实现粒子的可控旋转和流体黏度的反演提供一定的理论指导.