A molecular dynamics study of the structural change differences between Au225 and Au369 clusters on MgO surfaces at low temperature

The differences in structural change between Au₂₂₅ and Au₃₆₉ clusters with their (111) facets supported on MgO(100) surfaces at 5 K are studied by using molecular-dynamics simulations with the atomic interchange potentials of the Au/MgO interface. The parameters are obtained from the ab initio energies using the Chen-Möbius inversion method. Analyses of the pair distribution functions show that the two Au clusters use different deformation processes to adjust the distances between the interface atoms, owing to the misfit between the atom distances among the clusters and the substrates. The local structural changes are identified by atomic density profiles.     

A molecular dynamics study of the structural change differences between Au225 and Au369 clusters on MgO surfaces at low temperature

The differences in structural change between Au 225 and Au 369 clusters with their(111) facets supported on MgO(100) surfaces at 5 K are studied by using molecular-dynamics simulations with the atomic interchange potentials of the Au/MgO interface.The parameters are obtained from the ab initio energies using the Chen-Mo¨bius inversion method.Analyses of the pair distribution functions show that the two Au clusters use different deformation processes to adjust the distances between the interface atoms,owing to the misfit between the atom distances among the clusters and the substrates.The local structural changes are identified by atomic density profiles.     

Pd–H and Ni–H phase diagrams using cluster variation method and Monte Carlo simulation

This work focuses on interstitial solid solutions of hydrogen in the face-centred cubic (fcc) host lattice of palladium and nickel, using a first-principles based approach. Cluster Variation Method (CVM) and Monte Carlo simulation algorithms were especially designed, allowing a coupled use of both techniques, to study hydrogen–vacancy interactions inside an fcc metallic host lattice. First-principles calculations provided the H–Vac interaction energies by structure inversion method. The phase diagrams and thermodynamic properties were computed using only theoretical inputs. The mechanisms leading to the formation of the miscibility gaps observed for both Pd–H and Ni–H systems and the hydrogen ordering on palladium interstitial lattice were reproduced without any empirical term.     

Theoretical and experimental investigation on enhanced thermal behaviour in chunk-shaped nano ZnO

Thermal properties of chunk-shaped ZnO nanostructures are studied for diffusivity, conductivity, and effusivity by photoacoustics (PA) and simulation methods. Thermal conductivity of nano ZnO was determined from simulation in the temperature range of 100–1000 K. Thermal conductivity of ZnO nanostructures at room temperature is approximately 52 and 128 times lower than that of bulk ZnO for PA and simulation, respectively. For simulation, Tersoff potential is used for the interatomic interaction. The velocity autocorrelation function and Green–Kubo relation are used to compute the thermal conductivity.     

Simulating high energy cascades in metals

Abstract

The processes of radiation damage, from initial defect production to microstructure evolution, occur over a wide spectrum of time and size scales. An understanding of the fundamental aspects of these processes requires a spectrum of theoretical models, each applicable in its own time and distance scales. As elements of this multi-model approach, molecular dynamics and binary collision simulations play complementary roles in the characterization of the primary damage state of high energy collision cascades. Molecular dynamics is needed to describe the individual point defects in the primary damage state with the requisite physical reality. The binary collision approximation is needed to model the gross structure of statistically significant numbers of high energy cascades. Information provided by both models is needed for connecting the defect production in the primary damage state with the appropriate models of defect diffusion and interaction describing the microstructure evolution. Results of binary collision simulations of high energy cascade morphology are reviewed. The energy dependence of freely migrating defect fractions calculated in recent molecular dynamics simulations are compared to results obtained much earlier with a binary collision/annealing simulation approach. The favorable agreement demonstrates the viability of the multi-model approach to defect production in high energy cascades.     

表面纳米结构的自组装生长

无论是对低维基本物理以及其中新奇量子现象的探索与认识,还是微电子工业水平的持续发展,都迫切地需要掌握一种能够精确、可靠地操控表面纳米结构的方法.自组织生长,即粒子聚集时由于介观尺度力场或受限运动作用而导致的自发有序现象,在原子尺度上可以实现对纳米结构的精确控制,而在介观尺度上又可以调节这些微观结构单元的组织构型.文章结合作者近年来在表面纳米结构生长与物理性质研究方面所做过的工作,从自组织生长的原理出发,介绍了对金属纳米线、有序分子薄膜以及合金量子点阵列生长进行人工操控的方法.     

表面纳米结构的自组装生长

无论是对低维基本物理以及其中新奇量子现象的探索与认识,还是微电子工业水平的持续发展,都迫切地需要掌握一种能够精确、可靠地操控表面纳米结构的方法.自组织生长,即粒子聚集时由于介观尺度力场或受限运动作用而导致的自发有序现象,在原子尺度上可以实现对纳米结构的精确控制,而在介观尺度上又可以调节这些微观结构单元的组织构型.文章结合作者近年来在表面纳米结构生长与物理性质研究方面所做过的工作,从自组织生长的原理出发,介绍了对金属纳米线、有序分子薄膜以及合金量子点阵列生长进行人工操控的方法.     

Cooperative binding of drugs on human serum albumin

In order to explain the adsorption isotherms of the amphiphilic penicillins nafcillin and cloxacillin onto human serum albumin (HSA), a cooperative multilayer adsorption model is introduced, combining the Brunauer–Emmet–Teller (BET) adsorption isotherm with an amphiphilic ionic adsorbate, whose chemical potential is derived from Guggenheim's theory. The non-cooperative model has been previously proved to qualitatively predict the measured adsorption maxima of these drugs [Varela, L. M., García, M., Pérez-Rodríguez, M., Taboada, P., Ruso, J. M., and Mosquera, V., 2001, J. chem. Phys., 114, 7682]. The surface interactions among adsorbed drug molecules are modelled in a mean-field fashion, so the chemical potential of the adsorbate is assumed to include a term proportional to the surface coverage, the constant of proportionality being the lateral interaction energy between bound molecules. The interaction energies obtained from the empirical binding isotherms are of the order of tenths of the thermal energy, therefore suggesting the principal role of van der Waals forces in the binding process.     

二维硼碳基纳米结构上的吸附及其性质

综述金属原子与非金属原子和分子在石墨烯、BC₃平面等二维硼碳基纳米结构上的吸附所表现出的各种物理性质及可能的应用.纯净的石墨烯为零带隙的半金属、无磁且自旋轨道耦合效应非常弱,BC₃平面为间接带隙半导体,但金属原子与非金属原子和分子的吸附可能使石墨烯体系在Dirac点处打开带隙、具有强自旋轨道耦合效应,可能使石墨烯体系与二维BC₃体系具有磁有序、超导电性及应用在氢存储上.另外石墨烯表现出非常好的分子探测性能.     

On primitive variable behaviour near shocks in ensemble-averaged methods

Models for averaged shock corrugation effects and the impact of turbulent entropy or acoustic modes on the energy equation are presented, for application in Reynolds-Averaged Navier Stokes(RANS) simulations of shock-turbulence interactions. Unlike previous work that has focused the modification of turbulent statistics by the shock, the proposed models are introduced to capture the effects of the turbulence on the profiles of primitive variables - mean density, velocity, and pressure. By producing accurate profiles for the primitive variables, it is shown that the proposed models improve numerical convergence behaviour with mesh refinement about a shock, and introduce the physical effects of shock asphericity in a converging shock geometry. These effects are achieved by local closures to turbulent statistics in the averaged Navier-Stokes equations, and can be applied in conjunction with existing Reynolds stress closures that have been constructed for broader applications beyond shock-turbulence interactions.     

Rectifying effect of heterojunctions between metals and doped conducting polymer nanostructure pellets

This paper reports that the Schottky junctions between low work function metals （e.g. Al and In） and doped semiconducting polymer pellets （e.g. polyaniline （PANI） microsphere pellet and polypyrrole （PPy） nanotube pellet） have been prepared and studied. Since Ag is a high work function metal which can make an ohmic contact with polymer, silver paste was used to fabricate the electrodes. The Al/PANI/Ag heterojunction shows an obvious rectifying effect as shown in I - V characteristic curves （rectifying ratio γ = 5 at ±6 V bias at room temperature）. As compared to the Al/PANI/Ag, the heterojunction between In and PANI （In/PANI/Ag） exhibits a lower rectifying ratio γ= 1.6 at ±2 V bias at room temperature. In addition, rectifying effect was also observed in the heterojunctions Al/PPy/Ag （γ = 3.2 at ±1.6 V bias） and In/PPy/Ag （γ = 1.2 at ±3.0 V bias）. The results were discussed in terms of thermoionic emission theory.     

Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure

The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of lithium with sodium under high pressure, using a swarm structure searching techniques combined with first-principles calculations, which identify a thermodynamically stable Li–Na compound adopting an orthorhombic oP8 phase at pressure above 355 GPa. The formation of Li–Na may be a consequence of strong concentration of electrons transfering from the lithium and the sodium atoms into the interstitial sites, which also leads to open a relatively wide band gap for Li NaoP8. This is substantially different from atoms sharing or exchanging electrons in common compounds and alloys. In addition, lattice-dynamic calculations indicate that Li Na-oP8 remains dynamically stable when pressure decompresses down to 70 GPa.     

Hydrothermal synthesis and chromic properties of hexagonal WO3 nanowires

This paper reports that highly purified hexagonal WO 3 nanowires are synthesized by a simple hydrothermal method.The as-synthesized WO 3 nanowires are investigated in detail by ultraviolet-visible-near infrared spectroscopy and electrical transport measurements under different conditions.It finds that the optical band gap and the diffuse reflection coefficient in the wavelength region above 450 nm of WO 3 nanowires decrease observably upon exposure to ultraviolet light or NH 3 gas.It is also found that there are electrons being trapped or released in individual WO 3 nanowires when scanning bias voltage in different directions upon exposure to ultraviolet and NH 3 gas.The experimental results suggest that the chromic properties might be attributed to the injection/extraction of hydrogen ions induced by ultraviolet light irradiation in air or creation/annihilation of oxygen vacancies induced by NH 3 gas exposure,which serve as colour centres and trap electrons as polarons.The experimental results also suggest that the hexagonal WO 3 nanowires will be a good candidate for sensing reduced gas such as NH 3.     

Simulation of wetting and drying at solid-fluid interfaces on the Delft Molecular Dynamics Processor

The adsorption is studied of a fluid at a structured solid substrate by means of computer simulations on the Delft Molecular Dynamics Processor. Two types of particles are present, 2904 of one type for building a three-layer substrate and about 8500 of another type for composing the fluid. Interactions between like and unlike atoms are modeled by pair potentials of Lennard-Jones form cut off at 2.5. Simulations are performed at constant temperature and variable ratio of substrate-adsorbate to adsorbate-adsorbate attraction. On the basis of measurements of density profiles, coverages, surface tensions, and contact angles, a wetting as well as a drying phase transition have been identified. Both transitions are of first order.     

Formation of submicroscopic vacancy clusters and radiation-induced refining in metals by electron-irradiation at high temperatures

Experimental results are reported which demonstrate that submicroscopic changes occur in metal specimens electron-irradiated in a high-voltage electron microscope at high temperatures where no visible damage is produced. These changes give rise to drastic effects on the visible radiation damage created during a later re-irradiation of the specimen at lower temperatures.

The observations made on copper are explained by the formation of small vacancy aggregates. The results obtained for aluminium are explained in terms of specimen purification by radiation-induced segregation of impurity atoms to the specimen surfaces. In the two other metals investigated, molybdenum and nickel, high-temperature irradiation leads to submicroscopic changes which can also be attributed to impurity effects.     

On the compatibility of polarisable and non-polarisable models for liquid water

The properties of water at physiological conditions can be modelled at different levels of resolution: (1) sub-atomic models that take into account electronic degrees of freedom, (2) atomic models that only account for atomic degrees of freedom and (3) supra-molecular models that only involve some supra-molecular degrees of freedom. To enhance the computational efficiency of molecular simulation, models at different levels of resolution should be simultaneously usable for different parts of a system for which the level of detail of interest is different. This requires these different types of models to be compatible with each other. In the present study, the compatibility of two polarisable models for liquid water, COS/G2 and COS/D, with a non-polarisable model for liquid water, SPC, is investigated. It is shown that these models are compatible. The polarisable models can thus be used to solvate biomolecules described by a biomolecular force field that is compatible with the SPC water model.     

On the Asymptotic Convergence of the Transient and Steady-State Fluctuation Theorems

Nonequilibrium molecular dynamics simulations are used to demonstrate the asymptotic convergence of the transient and steady-state forms of the fluctuation theorem. In the case of planar Poiseuille flow, we find that the transient form, valid for all times, converges to the steady-state predictions on microscopic time scales. Further, we find that the time of convergence for the two theorems coincides with the time required for satisfaction of the asymptotic steady-state fluctuation theorem.     

Electron and ion beam effects in auger electron spectroscopy on insulating materials

Some insulating films—like SiO₂, P-doped SiO₂, B-doped SiO₂, K-silica glasses, SiaN₄, and alumina—are of primary interest in silicon device technology. In this work the main problems concerning the electron and ion beam interactions with these materials when performing Auger analyses are outlined. A few examples of radiation effects are provided. Among these, electron stimulated desorption as well as ion beam induced adsorption and oxide reduction are treated in some detail. General trends in avoiding charging problems with Auger Electron Spectroscopy are provided.     

Fabrication and magnetic behaviour of 2D ordered Fe/SiO2 nanodots array

We have demonstrated a simple and universal morphology-controlled growth of 2D ordered Fe/SiO₂ magnetic nanodots array, which was based on 2D colloidal monolayer template composed of polystyrene (PS) spheres and one-step sol-gel spin-coating technique. The Fe/SiO₂ nanodots have a well-ordered structure arranged in a hexagonal pattern. The dots have the shape of quasi-pyramidal tetrahedron, which reside in the interstitial region between three PS spheres and the substrate. Magnetic measurements reveal that the nanodots array exhibits the in-plane easy magnetization direction. Compared with the unpatterned Fe/SiO₂ thin film, the dots array has lower saturated field, higher remanence and coercivity. The present method is applicable to 2D ordered nanodots array of other magnetic materials.