Splitting the Fast and Slow Motions in Molecular Dynamics Simulations Based on the Change of Cold Potential Well Bottom

The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials.

Field emission from the structure of well-aligned TiO2/Ti nanotube arrays

Well-aligned TiO2/Ti nanotube arrays were synthesized by anodic oxidation of titanium foil in 0.5 wt.% HF in various anoclization voltages. The images of filed emission scanning electron microscopy indicate that the nanotubes structure parameters, such as diameter, wall thickness and density, can be controlled by adjusting the anoclization voltage. The peaks at 25.3 degrees and 48.0 degrees of X-ray diffraction pattern illuminate that the TiO2 nanotube arrays annealed at 500 degrees C are mainly in anatase phase. The filed emission (FE) properties of the samples were investigated. A turn-on electric field 7.8 V/mu m, a field enhancement factors approximately 870 and a highest FE current density 3.4 mA/cm(2) were obtained. The emission current (2.3 mA/cm(2) at 18.8 V/mu m) was quite stable within 480 min. The results show that the FE properties of TiO2/Ti have much relation to the structure parameters.

Josephson dynamics of a Bose-Einstein condensate trapped in a double-well potential

The Josephson equations for a Bose-Einstein Condensate gas trapped in a double-well potential are derived with the two-mode approximation by the Gross-Pitaevskii equation. The dynamical characteristics of the equations are obtained by the numerical phase diagrams. The nonlinear self-trapping effect appeared in the phase diagrams are emphatically discussed, and the condition EcN > 4E(J) is presented.

beta-delayed proton decays of Tb-140 and Dy-140 as well as the spin and parity of Dy-143

Tb-140 and Dy-141 were produced via fusion evaporation in the reaction Ca-40+Cd-106. Their beta-delayed proton decays were studied by means of "p-gamma" coincidence in combination with a He-jet tape transport system, including half-lives, proton energy spectra, gamma-transitions following the proton emissions, and the branching ratios to the low-lying states in the grand-daughter nuclei. The ground-state spins and parities of Tb-140 and Dy-141 were extracted as 7(+/-) and 9/2(+/-), respectively, by fitting the experimental data with a statistical model calculation. The configuration-constrained nuclear potential energy surfaces (NPES) of Tb-140 and Dy-141 were calculated by using the Woods-Saxon Strutinsky method, which indicate the ground-state spins and parities of Tb-140 and Dy-147 to be 7(+) and 9/2(-), respectively. In addition, the configuration-constrained NPES of Dy-143 was also calculated by using the same method. From the NPES a 1/2(+) ground state and a 11/2(-) isomer with the excitation energy of 198keV were found. The calculated results are consistent with our experimental data on the decay of Dy-143 reported in Eur. Phys. J., 2003, A16: 347-351.

Thermokinetic investigation of effect of temperature on optimum NaCl concentration for petroleum bacterial growth

The power-time curves of growth of three strains of petroleum bacteria at different NaCl concentrations at 40.0 and 50.0 degreesC have been determined by using a 2277 Thermometric Thermal Activity Analyser. An equation of a power-time curve, ln[alphaP(K)/P(t) - 1] = ln[(alphaK - N-0)/N-0] - alphakt, was established based on the generalized logistic equation, where P(t) is the thermal power at time t, K the carrying capacity, P-K = P0K, P-0 the thermal power of one cell, N-0 the bacterial population at time zero, alpha = (k - D)/k. The method of four observed points with the same time interval was used to calculate the value of P-K. The growth rate constant k and the death rate constant D were calculated. The NaCl concentration of optimum growth rate of petroleum bacteria at 40.0 and 50.0 degreesC, respectively, have been obtained according to the curves k - D versus NaCl concentration, which are 0.26, 0.54 and 0.57 mol l(-1) for B-1, B-2 and B-3, respectively, at 50.0 degreesC, 0.26, 0.55 and 0.56 mol l(-1) for B-1, B-2 and B-3, respectively, at 40.0 degreesC. The results indicated that the effect of temperature on NaCl concentration of optimum growth rate was small. (C) 2002 Elsevier Science B.V. All rights reserved.

Spectral response of winter wheat to crop development and various agronomic limitations

For maximizing the effective applications of remote sensing in crop recognition, crop performance assessment and canopy variables estimation at large areas, it is essential to fully understand the spectral response of canopy to crop development and varying growing conditions. In this paper, the spectral properties of winter wheat canopy under different growth stages and different agronomic conditions were investigated at the field level based on reflectance measurements. It was proved that crop growth and development, nitrogen fertilization rates, nutrient deficit (e.g. lacking any kind of nitrogen, phosphorus and kalium fertilizer or lacking all of them), irrigation frequency and plant density had direct influence on canopy reflectance in 400-900 nm which including the visible/near infrared bands, and resulted in great changes of spectral curves. It was suggested that spectral reflectance of crop canopy can well reflect the growth and development of crop and the impacts from various factors, and was feasible to provide vital information for crop monitoring and assessment. ©2010 IEEE.

Wear mechanism map of uncoated HSS tools during drilling die-cast magnesium alloy

A wear mechanism map of uncoated high-speed steel (HSS) tools was constructed under the conditions of dry-drilling die-cast magnesium alloys. Three wear mechanisms appear in the map based on the microanalysis of drilled HSS tools by SEM, including adhesive wear, abrasive wear and diffusion wear. In the map, there exists a minor wear region which is called "safety zone". This wear mechanism map will be a good reference for choosing suitable drilling parameters when drilling die-cast magnesium alloys.

Solvothermal synthesis of well-dispersed MF2 (M = Ca, Sr, Ba) nanocrystals and their optical properties

MF2 (M = Ca, Sr, Ba) nanocrystals (NCs) were synthesized via a solvothermal process in the presence of oleic acid and characterized by x-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectra, UV/vis absorption spectra, photoluminescence (PL) excitation and emission spectra, and lifetimes, respectively. In the synthetic process, oleic acid as a surfactant played a crucial role in confining the growth and solubility of the MF2 NCs. The as-prepared CaF2, SrF2 and BaF2 NCs present morphologies of truncated octahedron, cube and sheet in a narrow distribution, respectively.

Well-defined higher-molecular-weight polyacrylonitrile via RAFT technique in the presence of disulfide compounds as a source of chain transfer agent

Well-defined polyacrylonitrile with a higher number-average molecular weight (R.) up to 200,000 and a lower polydispersity index (PDI, 1.7-2.0) was firstly obtained via reversible addition-fragmentation chain transfer (RAFT) process. This was achieved by selecting a stable, easy way to prepare disulfide compound intermediates including bis(thiobenzoyl) disulfide (BTBDS) and bis(thiophenylacetoyl) disulfide (BTPADS) to react with azobis(isobutyronitrile) to directly synthesize RAFT agents in situ.

Solvothermal synthesis of well-dispersed NaMgF3 nanocrystals and their optical properties

Complex metal fluoride NaMgF3 nanocrystals were successfully synthesized via a solvothermal method at a relatively low temperature with the presence of oleic acid, and characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectra, photoluminescence (PL) excitation and emission spectra, respectively. fit the synthetic process, oleic acid as a Surfactant played a Crucial role in confining the growth and solubility of the NaMgF3 nanocrystals. The as-prepared NaMgF3 nanocrystals have quasi-spherical shape with a narrow distribution. A possible formation mechanism of the nanocrystals was proposed based on the effect of oleic acid. The as-prepared NaMgF3 nanocrystals are highly crystalline and well-dispersed in cyclohexane to form stable and clear colloidal Solutions, which demonstrate a strong emission band centered at 400 nm in photoluminescence (PL) spectra compared with the cyclohexane solvent.