985 resultados para Soft-core potential model


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InN quantum dots (QDs) were grown on Si (111) by epitaxial Stranski-Krastanow growth mode using plasma-assisted molecular beam epitaxy. Single-crystalline wurtzite structure of InN QDs was verified by the x-ray diffraction and transmission electron microscopy. Scanning tunneling microscopy has been used to probe the structural aspects of QDs. A surface bandgap of InN QDs was estimated from scanning tunneling spectroscopy (STS) I-V curves and found that it is strongly dependent on the size of QDs. The observed size-dependent STS bandgap energy shifts with diameter and height were theoretical explained based on an effective mass approximation with finite-depth square-well potential model.

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A rectangular structural unit cell of a-Al2O3 is generated from its hexagonal one. For the rectangular structural crystal with a simple interatomic potential [Matsui, Mineral Mag. 58A, 571 (1994)], the relations of lattice constants to homogeneous pressure and temperature are calculated by using Monte-Carlo method at temperature 298K and 0 GPa, respectively. Both numerical results agree with experimental ones fairly well. By comparing pair distribution function, the crystal structure of a-Al2O3 has no phase transition in the range of systematic parameters. Based on the potential model, pressure dependence of isothermal bulk moduli is predicted. Under variation of general strains, which include of external and internal strains, elastic constants of a-Al2O3 in the different homogeneous load are determined. Along with increase of pressure, axial elastic constants increase appreciably, but nonaxial elastic constants are slowly changed.

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The growth behaviour of zero-mean-shear turbulent-mixed layer containing suspended solid particles has been studied experimentally and analysed theoretically in a two-layer fluid system. The potential model for estimating the turbulent entrainment rate of the mixed layer has also been suggested, including the results of the turbulent entrainment for pure two-layer fluid. The experimental results show that the entrainment behaviour of a mixed layer with the suspended particles is well described by the model. The relationship between the entrainment distance and the time, and the variation of the dimensionless entrainment rate E with the local Richardson number Ri1 for the suspended particles differ from that for the pure two-layer fluid by the factors-eta-1/5 and eta-1, respectively, where eta = 1 + sigma-0-DELTA-rho/DELTA-rho-0.

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Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.

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The structural changes occurring in supercooled liquid water upon moving from one coexisting liquid phase to the other have been investigated by computer simulation using a polarizable interaction potential model. The obtained results favorably compare with recent neutron scattering data of high and low density water. In order to assess the physical origin of the observed structural changes, computer simulation of several ice polymorphs has also been carried out. Our results show that there is a strict analogy between the structure of various disordered (supercooled) and ordered (ice) phases of water, suggesting that the occurrence of several different phases of supercooled water is rooted in the same physical origin that is responsible for ice polymorphism.

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Different protocols of food deprivation were used to bring two groups of juvenile three-spined sticklebacks Gaslerosteus aculeatus to the same reduced body mass in comparison with a control group fed daily ad libitum. One group experienced I week or deprivation then 2 weeks on maintenance rations. The second group experienced I week of ad lithium feeding followed by 2 weeks of deprivation. The deprived groups were reduced to a mean mass ore. 80% of controls. The compensatory growth response shown when ad libitum feeding was resumed was independent of the trajectory by which the three-spined sticklebacks had reached the reduced body mass. The compensatory response was Sufficient to return the deprived groups to the mass and length trajectories shown by the control group within 4 weeks. There was full compensation for dry mass and total lipid, but incomplete compensation for lipid-free dry mass. Hyperphagia and increased growth efficiency were present in the re-feeding phase, but there was a lag of a week before the hyperphagia was established. The consistency of the compensatory response of immature three-spined sticklebacks provides a potential model system for the analysis and prediction of appetite and growth in teleosts. (C) 2003 The Fisheries Society of the British isles.

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We calculate the binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot (QD) in the framework of effective-mass envelope-function theory using the plane wave basis. The variation of the binding energy with edge length, position of the impurity, and external electric field is studied in detail. A finite potential model is adopted in our calculations. Compared with the infinite potential model [C. I. Mendoza , Phys. Rev. B 71, 075330 (2005)], the following results are found: (1) if the impurity is located in the interior of the QD, our results give a smaller binding energy than the infinite potential model; (2) the binding energies are more sensitively dependent on the applied electric field in the finite potential model; (3) the infinite potential model cannot give correct results for a small QD edge length for any location of the impurity in the QD; (4) some degeneracy is lifted when the dot is no longer cubic. (C) 2007 American Institute of Physics.

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Results are reported of electric-field dependence on thermal emission of electrons from the 0.40 eV level at various temperatures in InGaP by means of deep-level transient spectroscopy. The data are analyzed according to the Poole-Frankel emission from the potentials which are assumed to be Coulombic, square well, and Gaussian, respectively. The emission mte from this level is strongly field dependent. It is found that the Gaussian potential model is more reasonable to describe the phosphorus-vacancy-induced potential in InGaP than the Coulombic and square-well ones.

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High-quality compressively strained In0.63Ga0.37As/InP quantum wells with different well widths (1-11 nm) have been grown coherently on InP substrates using a home-made gas source molecular beam epitaxy (GSMBE) system. The indium composition in the wells of the sample was determined by means of high-resolution X-ray diffraction and its computer simulation. it is found that the exciton transition energies determined by photoluminescence (PL) at 10 K are in good agreement with those calculated using a deformation potential model. Sharp and intense peaks for each well can be well resolved in the 10 K PL spectra. For wells narrower than 4 nm, the line width of the PL peaks are smaller than the theoretical values of the line-width broadening due to 1 hit interface fluctuation, showing that the interface fluctuation of our sample is within 1 ML. For wells of 7 and 9 nm, the PL peak widths are as low as 4.5 meV.

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The binding energy of a biexciton in GaAs quantum-well wires is calculated variationally by use of a two-parameter trial wavefunction and a one-dimensional equivalent potential model. There is no artificial parameter added in our calculation. Our results agree fairly well with the previous results. It is found that the binding energies are closely correlative to the size of wire. The binding energy of biexcitons is smaller than that of neutral bound excitons in GaAs quantum-well wires when the dopant is located at the centre of the wires.

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A series of Pr0.55Ca0.45MnO3 compounds with average particle size ranging from 2000 to 30 nm have been synthesized by the sol-gel method and their charge ordering (CO) and magnetic properties are investigated. It is observed that with particle size decreasing, the CO transition is gradually suppressed and finally disappears upon particle size down to 35 nm, while the ferromagnetism (FM) emerges and exhibits a nonmonotonous variation with a maximum at 45 nm samples. The FM components in all samples never reach long-range ordering but rather only show short-range clusters. A new explanation considering the coupling between lattice, charge, and spin in the system is raised to understand the suppression of the CO state, Both the competition between the CO/AFM and FM states and the core-shell model are employed to explain the variation of the FM phase. These results may provide a deeper insight into the physics of particle size effect on the charge ordering manganite.

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All structural geometries of intermediates, transition states and product are, optimized at HF/ LANL2DZ level under the effective core potential approximation. The potential energy profile for some elementary reactions of hydroformylation catalyzed by Co-2(CO)(6)(PH3)(2), consisting of carbonyl insertion, H-2 oxidative addition and aldehyde reductive elimination, are calculated, The transition states are further confirmed by having one and only one imaginary vibrational frequency, The activation energies of carbonyl insertion, H-2 oxidative addition and aldehyde reductive elimination are 54, 02, 134, 02 and 43. 44 kJ/mol, respectively.

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提出一种基于FPGA的可重构嵌入式微处理器控制系统.在FPGA中嵌入两个NiosⅡ软核,用VHDL语言编写用户自定义组件.在一个由NiosⅡ软核组成的处理器上实现PWM信号生成、编码器信号处理以及多电机同步伺服运算等,在另一个处理器实现机器人任务管理.该控制系统针对微小型爬壁机器人的控制系统设计,不仅具有良好的实时多任务处理能力,而且具有可重构的特点,因而可应用于一类微小型机器人控制系统以提高其设计的灵活性.

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This thesis explores the inter-related attempts to secure the legitimation of risk and democracy with regard to Bt cotton, a genetically modified crop, in the state of Andhra Pradesh in India. The research included nine months of ethnographic fieldwork, extensive library and newspaper research, as well as university attendance in India, undertaken between June, 2010 and March, 2011. This comparative study (involving organic, NPM and Bt cotton cultivation) was conducted in three villages in Telangana, a region which was granted secession from Andhra Pradesh in July, 2013, and in Hyderabad, the state capital. Andhra Pradesh is renowned for its agrarian crisis and farmer suicides, as well as for the conflict which Bt cotton represents. This study adopts the categories of legitimation developed by Van Leeuwen (2007; 2008) in order to explore the theory of risk society (Beck, 1992; 1994; 1999; 2009), and the Habermasian (1996: 356-366) core-periphery model as means of theoretically analysing democratic legitimacy. The legitimation of risk and democracy in relation to Bt cotton refers to normative views on the way in which power should be exercised with regard to risk differentiation, construction and definition. The analysis finds that the more legitimate the exercise of power, the lower the exposure to risk as a concern for the collective. This also has consequences for the way in which resources are distributed, knowledge constructed, and democratic praxis institutionalised as a concern for social and epistemic justice. The thesis argues that the struggle to legitimate risk and democracy has implications not only for the constitution of the new state of Telangana and the region’s development, but also for the emergence of global society and the future development of humanity as a whole.

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Ground state energy, structure, and harmonic vibrational modes of 1-butyl-3-methylimidazolium triflate ([bmim][Tf]) clusters have been computed using an all-atom empirical potential model. Neutral and charged species have been considered up to a size (30 [bmim][Tf] pairs) well into the nanometric range. Free energy computations and thermodynamic modeling have been used to predict the equilibrium composition of the vapor phase as a function of temperature and density. The results point to a nonnegligible concentration of very small charged species at pressures (P ~ 0.01 Pa) and temperatures (T 600 K) at the boundary of the stability range of [bmim][Tf]. Thermal properties of nanometric neutral droplets have been investigated in the 0 T 700 K range. A near-continuous transition between a liquidlike phase at high T and a solidlike phase at low T takes place at T ~ 190 K in close correspondence with the bulk glass point Tg ~ 200 K. Solidification is accompanied by a transition in the dielectric properties of the droplet, giving rise to a small permanent dipole embedded into the solid cluster. The simulation results highlight the molecular precursors of several macroscopic properties and phenomena and point to the close competition of Coulomb and dispersion forces as their common origin.