A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD, and first principle simulations

Carbon nanotubes (CNTs), due to their exceptional magnetic, electrical and mechanical properties, are promising candidates for several technical applications ranging from nanoelectronic devices to composites. Young's modulus holds the special status in material properties and micro/nano-electromechanical systems (MEMS/NEMS) design. The excellently regular structures of CNTs facilitate accurate simulation of CNTs' behavior by applying a variety of theoretical methods. Here, three representative numerical methods, i.e., Car-Parrinello molecular dynamics (CPMD), density functional theory (DFT) and molecular dynamics (MD), were applied to calculate Young's modulus of single-walled carbon nanotube (SWCNT) with chirality (3,3). The comparative studies showed that the most accurate result is offered by time consuming DFT simulation. MID simulation produced a less accurate result due to neglecting electronic motions. Compared to the two preceding methods the best performance, with a balance between efficiency and precision, was deduced by CPMD.

填土边坡水文作用机理与破坏过程研究—以深圳羊宝地填土滑坡为例

A full understanding of failure mechanism, critical hydrological condition, and process of mobilization and deposition of a landslide is essential for optimal design of stabilization measure and forecasting of landslide hazard. This requires a quantitative study of hydrological response of a slope to rainfall through field monitoring, laboratory test and numerical modelling. At 13:40 on September 18, 2002, a fill slope failed following a period of prolonged rain in Shenzhen, resulting in 5 fatalities and 31 injuries. The failed mass with a volume about 2.5×104m3 traveled about 140m on level ground. Field monitoring, laboratory test, theoretical analysis and numerical modelling were carried out to undestand the hydrological response and failure mechanism of this fill slope. This thesis mainly focuses on the following aspects: (1) The hydrological responses and failure processes of slopes under rainfall infiltration were reviewed. Firstly, the factors influencing on the hydrological responses of slopes were analysed. Secondly, the change of stress state of slope soil and modelling methods of slope failure under rainfall infiltration were reviewed. (2) The characteristics of the Yangbaodi landslide and associated rainfall triggering the failure were presented. The failure was characterized by shallow flowslide, due to an increase of ground water table caused by rainfall infiltration. (3) A fully automated instrumentation was carried out to monitor rainfall, and saturated – unsaturated hydrological response of the fill slope, using a raingauge, piezometers, tensiometers and moisture probes. A conceptual hydrogeological model was presented based on field monitoring and borehole data. Analysis of monitoring data showed that the high pore water pressure in fill slope was caused by upward flow of semiconfined groundwater in the moderately decomposed granite. (4) Laboratory and in-situ testing was performed to study the physical and mechanical properties of fills. Isotropically consolidated undrained compression tests and anisotropically consolidated constant shear stress tests were carried out to understand the failure mechanism of the fill slope. It is indicated that loosely compacted soil is of strain-softening behaviour under undrained conditions, accompanied with a rapid increase in excess pore water pressure. In anisotropically consolidated constant shear stress tests, a very small axial strain was required to induce the failure and the excess pore water pressure increased quickly at failure. This indicated that static liquefaction caused by rise in groundwater table due to rainfall infiltration occurred. (5) The hydraulic conductivity of the highly and moderately decomposed granite was estimated using monitering data of pore water pressure. A saturated – unsaturated flow was modeled to study the hydrological response of the fill slope using rainfall records. It was observed that the lagged failure was due to the geological conditions and the discrepancy of hydraulic conductivity of slope soils. The hydraulic conductivity of moderately decomposed granite is relatively higher than the other materials, resulting in a semiconfied groundwater flow in the moderately decomposed granite, and subsequent upward flow into the upper fill layer. When the ground water table in the fill layer was increased to the critical state, the fill slope failed. (6) Numerical exercises were conducted to replay the failure process of the fill slope, based on field monitoring, laboratory and in-situ testing. It was found that the fill slope was mobilized by a rapid transfer of the concentrated shear stress. The movement of failure mass was characterized by viscosity fluid with a gradual increase in velocity. The failure process, including mobilization and subsequent movement and deposition, was studied using numerical methods.

粘弹性介质中的地震波传播与波形反演研究

The real earth is far away from an ideal elastic ball. The movement of structures or fluid and scattering of thin-layer would inevitably affect seismic wave propagation, which is demonstrated mainly as energy nongeometrical attenuation. Today, most of theoretical researches and applications take the assumption that all media studied are fully elastic. Ignoring the viscoelastic property would, in some circumstances, lead to amplitude and phase distortion, which will indirectly affect extraction of traveltime and waveform we use in imaging and inversion. In order to investigate the response of seismic wave propagation and improve the imaging and inversion quality in complex media, we need not only consider into attenuation of the real media but also implement it by means of efficient numerical methods and imaging techniques. As for numerical modeling, most widely used methods, such as finite difference, finite element and pseudospectral algorithms, have difficulty in dealing with problem of simultaneously improving accuracy and efficiency in computation. To partially overcome this difficulty, this paper devises a matrix differentiator method and an optimal convolutional differentiator method based on staggered-grid Fourier pseudospectral differentiation, and a staggered-grid optimal Shannon singular kernel convolutional differentiator by function distribution theory, which then are used to study seismic wave propagation in viscoelastic media. Results through comparisons and accuracy analysis demonstrate that optimal convolutional differentiator methods can solve well the incompatibility between accuracy and efficiency, and are almost twice more accurate than the same-length finite difference. They can efficiently reduce dispersion and provide high-precision waveform data. On the basis of frequency-domain wavefield modeling, we discuss how to directly solve linear equations and point out that when compared to the time-domain methods, frequency-domain methods would be more convenient to handle the multi-source problem and be much easier to incorporate medium attenuation. We also prove the equivalence of the time- and frequency-domain methods by using numerical tests when assumptions with non-relaxation modulus and quality factor are made, and analyze the reason that causes waveform difference. In frequency-domain waveform inversion, experiments have been conducted with transmission, crosshole and reflection data. By using the relation between media scales and characteristic frequencies, we analyze the capacity of the frequency-domain sequential inversion method in anti-noising and dealing with non-uniqueness of nonlinear optimization. In crosshole experiments, we find the main sources of inversion error and figure out how incorrect quality factor would affect inverted results. When dealing with surface reflection data, several frequencies have been chosen with optimal frequency selection strategy, with which we use to carry out sequential and simultaneous inversions to verify how important low frequency data are to the inverted results and the functionality of simultaneous inversion in anti-noising. Finally, I come with some conclusions about the whole work I have done in this dissertation and discuss detailly the existing and would-be problems in it. I also point out the possible directions and theories we should go and deepen, which, to some extent, would provide a helpful reference to researchers who are interested in seismic wave propagation and imaging in complex media.

各向异性与非线性介质中弹性波场传播特征研究

The topic of this study is about the propagation features of elastic waves in the anisotropic and nonlinear media by numerical methods with high accuracy and stability. The main achievements of this paper are as followings: Firstly, basing on the third order elastic energy formula, principle of energy conservation and circumvolved matrix method, we firstly reported the equations of non-linear elastic waves with two dimensions and three components in VTI media. Secondly, several conclusions about some numerical methods have been obtained in this paper. Namely, the minimum suitable sample stepth in space is about 1/8-1/12 of the main wavelength in order to distinctly reduce the numerical dispersion resulted from the numerical mehtod, at the same time, the higher order conventional finite difference (CFD) schemes will give little contribution to avoid the numerical solutions error accumulating with time. To get the similar accuracy with the fourth order center finite difference method, the half truncation length of SFFT should be no less than 7. The FDFCT method can present with the numerical solutions without obvious dispersion when the paprameters of FCT is suitable (we think they should be in the scope from 0.0001 to 0.07). Fortunately, the NADM method not only can reported us with the higher order accuracy solutions (higher than that of the fourth order finite difference method and lower than that of the sixth order finite difference method), but also can distinctly reduce the numerical dispersion. Thirdly, basing on the numerial and theoretical analysis, we reported such nonlinear response accumulating with time as waveform aberration, harmonic generation and resonant peak shift shown by the propagation of one- and two-dimensional non-linear elasticwaves in this paper. And then, we drew the conclusion that these nonlinear responses are controlled by the product between nonlinear strength (SN) and the amplitude of the source. At last, the modified FDFCT numerical method presented by this paper is used to model the two-dimensional non-linear elastic waves propagating in VTI media. Subsequently, the wavelet analysis and polarization are adopted to investigate and understand the numerical results. And then, we found the following principles (attention: the nonlinear strength presented by this paper is weak, the thickness of the -nonlinear media is thin (200m), the initial energy of the source is weak and the anisotropy of the media is weak too): The non-linear response shown by the elastic waves in VTI media is anisotropic too; The instantaneous main frequency sections of seismic records resulted from the media with a non-linear layer have about 1/4 to 1/2 changes of the initial main frequency of source with that resulted from the media without non-linear layer; The responses shown by the elasic waves about the anisotropy and nonlinearity have obvious mutual reformation, namely, the non-linear response will be stronger in some directions because of the anisotropy and the anisotropic strength shown by the elastic waves will be stronger when the media is nonlinear.

Numerical approximation improves well survey calculation

It is now possible to improve the precision of well survey calculations by order of magnitude with numerical approximation.

Although the most precise method of simulating and calculating a wellbore trajectory generally requires more calculation than other, less-accurate methods, the wider use of computers in oil fields now eliminates this as an obstacle.

The results of various calculations show that there is a deviation of more than 10 m among the different methods of calculation for a directional well of 3,000 m.¹ Consequently, it is important to improve the precision and reliability of survey calculation-the fundamental, necessary work of quantitatively monitoring and controlling wellbore trajectories.

Numerical Simulation of Pulsed Liquid Fluidized Bed and Its Experimental Validation

The pulsed liquid fluidized bed was studied using numerical simulation and experimental methods, The area-averaged two-fluid model (TFM) was used to simulate the pulsed fluidization. The bed expansion and collapse processes were simulated first and the phenomena obtained from the calculation were consistent with our previous experiments and observations. In the pulsed fluidization, the variation of bed height, the variations of particle velocity and concentration distribution were obtained and analyzed. Experiments were carried out to validate the simulation results. The pressure variation with time at different locations was measured using pressure transducers and compared with the simulated results. The variations of bed height and particle concentration distribution were recorded using a digital video camera recorder. The results were consistent with the simulation results as a whole.

Behaviour analysis of numerical solutions and simulation of coherent structures in compressible mixing layers

For understanding the correctness of simulations the behaviour of numerical solutions is analysed, Tn order to improve the accuracy of solutions three methods are presented. The method with GVC (group velocity control) is used to simulate coherent structures in compressible mixing layers. The effect of initial conditions for the mixing layer with convective Mach number 0.8 on coherent structures is discussed. For the given initial conditions two types of coherent structures in the mixing layer are obtained.

Numerical verification for instrumented spherical indentation techniques in determining the plastic properties of materials

 Instrumented indentation tests have been widely adopted for elastic modulus determination. Recently, a number of indentation-based methods for plastic properties characterization have been proposed, and rigorous verification is absolutely necessary for their wide application. In view of the advantages of spherical indentation compared with conical indentation in determining plastic proper-ties, this study mainly concerns verification of spherical indentation methods. Five convenient and simple models were selected for this purpose, and numerical experiments for a wide range of materials are carried out to identify their accuracy and sensitivity characteristics. The verification results show that four of these five methods can give relatively accurate and stable results within a certain material domain, which is defined as their validity range and has been summarized for each method.

Numerical investigation of thermocapillary migration of the drop for large Marangoni numbers

An axisymmetric model is adopted to simulate the problem of unsteady drop thermocapillary motion for large Marangoni numbers. Front tracking methods are used in the investigation. It is found that the non-dimensional drop migration velocity will decrease with increasing Marangoni number. This agrees well with the experimental results obtained from the 4th Shen-Zhou space ship. In the meanwhile, this is also the first time for numerical simulations to verify the experimental phenomenon under large Marangoni numbers.

Numerical study of bluff body flow structures

Our recent progress in numerical studies of bluff body flow structures and a new method for the numerical analysis of near wake flow field for high Reynolds number flow are introduced. The paper consists of three parts. In part one, the evolution of wake vortex structure and variation of forces on a flat plate in harmonic oscillatory flows and in in-line steady-harmonic combined flows are presented by an improved discrete vortex method, as the Keulegan-Carpenter number (KC) varies from 2 to 40 and ratios of U-m to U-0 are of O(10(-1)), O(10) and O(10), respectively. In part 2, a domain decomposition hybrid method, combining the finite-difference and vortex methods for numerical simulation of unsteady viscous separated flow around a bluff body, is introduced. By the new method, some high resolution numerical visualization on near wake evolution behind a circular cylinder at Re = 10(2), 10(3) and 3 x 10(3) are shown. In part 3, the mechanism and the dynamic process for the three-dimensional evolution of the Karman vortex and vortex filaments in braid regions as well as the early features of turbulent structure in the wake behind a circular cylinder are presented numerically by the vortex dynamics method.

Assessment of bursting detection methods with LES database of turbulent channel flows

Validated by comparison with DNS, numerical database of turbulent channel flows is yielded by Large Eddy Simulation (LES). Three conventional techniques: uv quadrant 2, VITA and mu-level techniques for detecting turbulent bursts are applied to the identification of turbulent bursts. With a grouping parameter introduced by Bogard & Tiedemann (1986) or Luchik & Tiederman (1987), multiple ejections detected by these techniques which originate from a single burst can be grouped into a single-burst event. The results are compared with experimental results, showing that all techniques yield reasonable average burst period. However, uv quadrant 2 and mu-level are found to be superior to VITA in having large threshold-independent range.

The Experimental and Numerical Studies on Gas Production from Hydrate Reservoir by Depressurization

A set of experimental system to study hydrate dissociation in porous media is built and some experiments on hydrate dissociation by depressurization are carried out. A mathematical model is developed to simulate the hydrate dissociation by depressurization in hydrate-bearing porous media. The model can be used to analyze the effects of the flow of multiphase fluids, the kinetic process and endothermic process of hydrate dissociation, ice-water phase equilibrium, the variation of permeability, convection and conduction on the hydrate dissociation, and gas and water productions. The numerical results agree well with the experimental results, which validate our mathematical model. For a 3-D hydrate reservoir of Class 3, the evolutions of pressure, temperature, and saturations are elucidated and the effects of some main parameters on gas and water rates are analyzed. Numerical results show that gas can be produced effectively from hydrate reservoir in the first stage of depressurization. Then, methods such as thermal stimulation or inhibitor injection should be considered due to the energy deficiency of formation energy. The numerical results for 3-D hydrate reservoir of Class 1 show that the overlying gas hydrate zone can apparently enhance gas rate and prolong life span of gas reservoir.