Numerical-Value Perturbation Method with Application of Solving Convective-Diffusion Integral Equation

The convective--diffusion equation is of primary importance in such fields as fluid dynamics and heat transfer hi the numerical methods solving the convective-diffusion equation, the finite volume method can use conveniently diversified grids (structured and unstructured grids) and is suitable for very complex geometry The disadvantage of FV methods compared to the finite difference method is that FV-methods of order higher than second are more difficult to develop in three-dimensional cases. The second-order central scheme (2cs) offers a good compromise among accuracy, simplicity and efficiency, however, it will produce oscillatory solutions when the grid Reynolds numbers are large and then very fine grids are required to obtain accurate solution. The simplest first-order upwind (IUW) scheme satisfies the convective boundedness criteria, however. Its numerical diffusion is large. The power-law scheme, QMCK and second-order upwind (2UW) schemes are also often used in some commercial codes. Their numerical accurate are roughly consistent with that of ZCS. Therefore, it is meaningful to offer higher-accurate three point FV scheme. In this paper, the numerical-value perturbational method suggested by Zhi Gao is used to develop an upwind and mixed FV scheme using any higher-order interpolation and second-order integration approximations, which is called perturbational finite volume (PFV) scheme. The PFV scheme uses the least nodes similar to the standard three-point schemes, namely, the number of the nodes needed equals to unity plus the face-number of the control volume. For instanc6, in the two-dimensional (2-D) case, only four nodes for the triangle grids and five nodes for the Cartesian grids are utilized, respectively. The PFV scheme is applied on a number of 1-D problems, 2~Dand 3-D flow model equations. Comparing with other standard three-point schemes, The PFV scheme has much smaller numerical diffusion than the first-order upwind (IUW) scheme, its numerical accuracy are also higher than the second-order central scheme (2CS), the power-law scheme (PLS), the QUICK scheme and the second-order upwind(ZUW) scheme.

Surface-Bound Selectin-Ligand Binding Is Regulated By Carrier Diffusion

Two-dimensional (2D) kinetics of receptor-ligand interactions governs cell adhesion in many biological processes. While the dissociation kinetics of receptor-ligand bond is extensively investigated, the association kinetics has much less been quantified. Recently receptor-ligand interactions between two surfaces were investigated using a thermal fluctuation assay upon biomembrane force probe technique (Chen et al. in Biophys J 94:694-701, 2008). The regulating factors on association kinetics, however, are not well characterized. Here we developed an alternative thermal fluctuation assay using optical trap technique, which enables to visualize consecutive binding-unbinding transition and to quantify the impact of microbead diffusion on receptor-ligand binding. Three selectin constructs (sLs, sPs, and PLE) and their ligand P-selectin glycoprotein ligand 1 were used to conduct the measurements. It was indicated that bond formation was reduced by enhancing the diffusivity of selectin-coupled carrier, suggesting that carrier diffusion is crucial to determine receptor-ligand binding. It was also found that 2D forward rate predicted upon first-order kinetics was in the order of sPs > sLs > PLE and bond formation was history-dependent. These results further the understandings in regulating association kinetics of surface-bound receptor-ligand interactions.

Bifurcation in a reaction diffusion system

The bifurcation and nonlinear stability properties of the Meinhardt-Gierer model for biochemical pattern formation are studied. Analyses are carried out in parameter ranges where the linearized system about a trivial solution loses stability through one to three eigenfunctions, yielding both time independent and periodic final states. Solution branches are obtained that exhibit secondary bifurcation and imperfection sensitivity and that appear, disappear, or detach themselves from other branches.

Diffusion in glassy polymers

Fluid diffusion in glassy polymers proceeds in ways that are not explained by the standard diffusion model. Although the reasons for the anomalous effects are not known, much of the observed behavior is attributed to the long times that polymers below their glass transition temperature take to adjust to changes in their condition. The slow internal relaxations of the polymer chains ensure that the material properties are history-dependent, and also allow both local inhomogeneities and differential swelling to occur. Two models are developed in this thesis with the intent of accounting for these effects in the diffusion process.

In Part I, a model is developed to account for both the history dependence of the glassy polymer, and the dual sorption which occurs when gas molecules are immobilized by the local heterogeneities. A preliminary study of a special case of this model is conducted, showing the existence of travelling wave solutions and using perturbation techniques to investigate the effect of generalized diffusion mechanisms on their form. An integral averaging method is used to estimate the penetrant front position.

In Part II, a model is developed for particle diffusion along with displacements in isotropic viscoelastic materials. The nonlinear dependence of the materials on the fluid concentration is taken into account, while pure displacements are assumed to remain in the range of linear viscoelasticity. A fairly general model is obtained for three-dimensional irrotational movements, with the development of the model being based on the assumptions of irreversible thermodynamics. With the help of some dimensional analysis, this model is simplified to a version which is proposed to be studied for Case II behavior.

Studies in nuclear reactor dynamics : I. The accuracy of point kinetics. II. The effect of delayed neutrons on the spectrum of the group-diffusion operator

This thesis is a theoretical work on the space-time dynamic behavior of a nuclear reactor without feedback. Diffusion theory with G-energy groups is used.

In the first part the accuracy of the point kinetics (lumped-parameter description) model is examined. The fundamental approximation of this model is the splitting of the neutron density into a product of a known function of space and an unknown function of time; then the properties of the system can be averaged in space through the use of appropriate weighting functions; as a result a set of ordinary differential equations is obtained for the description of time behavior. It is clear that changes of the shape of the neutron-density distribution due to space-dependent perturbations are neglected. This results to an error in the eigenvalues and it is to this error that bounds are derived. This is done by using the method of weighted residuals to reduce the original eigenvalue problem to that of a real asymmetric matrix. Then Gershgorin-type theorems .are used to find discs in the complex plane in which the eigenvalues are contained. The radii of the discs depend on the perturbation in a simple manner.

In the second part the effect of delayed neutrons on the eigenvalues of the group-diffusion operator is examined. The delayed neutrons cause a shifting of the prompt-neutron eigenvalue s and the appearance of the delayed eigenvalues. Using a simple perturbation method this shifting is calculated and the delayed eigenvalues are predicted with good accuracy.

Pulse NMR in solids : chemical shift, lead fluoride and thorium hydride

Part one of this thesis consists of two sections. In the first section the fluorine chemical shift of a single crystal CaF_2 has been measured as a function of external pressure up to 4 kilobar at room temperature using multiple pulse NMR techniques. The pressure dependence of the shift is found to be -1.7 ± 1 ppm/kbar, while a theoretical calculation using an overlap model predicts a shift of -0.46 ppm/kbar. In the second section a separation of the chemical shift tensor into physically meaningful "geometrical" and "chemical" contributions is presented and a comparison of the proposed model calculations with recently reported data on hydroxyl proton chemical shift tensors demonstrates, that for this system, the geometrical portion accounts for the qualitative features of the measured tensors.

Part two of the thesis consists of a study of fluoride ion motion in β-PbF_2 doped with NaF by measurement of the ^(19)F transverse relaxation time (T_2), spin lattice relaxation time (T_1) and the spin lattice relaxation time in the rotating frame (T_(1r)). Measurements over the temperature range of -50°C to 160°C lead to activation energies for T_1, T_(1r) and T_2 of 0.205 ± 0.01, 0.29 + 0.02 and 0.27 ± 0.01 ev/ion, and a T_(1r) minimum at 56°C yields a correlation time of 0.74 μsec. Pressure dependence of T_1 and T_2 yields activation volumes of <0.2 cm^3/g-mole and 1.76 ± 0.05 cm^3/g-mole respectively. These data along with the measured magnetic field independence of T_1 suggest that the measured T_1's are not caused by ^(19)F motion, but by thermally excited carriers.

Part three of the thesis consists of a study of two samples of Th_4H_(15), prepared under different conditions but both having the proper ratio of H/Th (to within 1%). The structure of the Th_4H_(15) as suggested by X-ray measurements is confirmed through a moment analysis of the rigid lattice line shape. T_1 and T_2 measurements above 390 K furnish activation energies of 16.3 ± 1.2 kcal/mole and 18.0 ± 3.0 kcal/mole, respectively. Below 350 K, T_(1r) measurements furnish an activation energy of 10.9 ± 0.7 kcal/mole, indicating most probably more than a single mechanism for proton motion. A time-temperature hysteresis effect of the proton motion was found in one of the two samples and is strongly indicative of a phase change. T_1 at room temperature and below is dominated by relaxation due to conduction electrons with the product T_1T being 180 ± 10 K-sec. Using multiple pulse techniques to greatly reduce homonuclear dipolar broadening, a temperature-dependent line shift was observed, and the chemical shift anisotropy is estimated to be less than 16 ppm.

I. Reactively sputtered Ti-Si-N thin films for diffusion barrier applications. II. Oxidation, diffusion and crystallization of an amorphous Zr_(60)Al_(15)Ni_(25) alloy.

Films of Ti-Si-N obtained by reactively sputtering a TiSi_2, a Ti_5Si_3, or a Ti_3Si target are either amorphous or nanocrystalline in structure. The atomic density of some films exceeds 10^23 at./cm^3. The room-temperature resistivity of the films increases with the Si and the N content. A thermal treatment in vacuum at 700 °C for 1 hour decreases the resistivity of the Ti-rich films deposited from the Ti_5Si_3 or the Ti_3Si target, but increases that of the Si-rich films deposited from the TiSi_2 target when the nitrogen content exceeds about 30 at. %.

Ti_(34)Si_(23)N_(43) deposited from the Ti_5Si_3 target is an excellent diffusion barrier between Si and Cu. This film is a mixture of nanocrystalline TiN and amorphous SiN_x. Resistivity measurement from 80 K to 1073 K reveals that this film is electrically semiconductor-like as-deposited, and that it becomes metal-like after an hour annealing at 1000 °C in vacuum. A film of about 100 nm thick, with a resistivity of 660 µΩcm, maintains the stability of Si n+p shallow junction diodes with a 400 nm Cu overlayer up to 850 °C upon 30 min vacuum annealing. When used between Si and Al, the maximum temperature of stability is 550 °C for 30 min. This film can be etched in a CF_4/O_2 plasma.

The amorphous ternary metallic alloy Zr_(60)Al_(15)Ni_(25) was oxidized in dry oxygen in the temperature range 310 °C to 410 °C. Rutherford backscattering and cross-sectional transmission electron microscopy studies suggest that during this treatment an amorphous layer of zirconium-aluminum-oxide is formed at the surface. Nickel is depleted from the oxide and enriched in the amorphous alloy below the oxide/alloy interface. The oxide layer thickness grows parabolically with the annealing duration, with a transport constant of 2.8x10^(-5) m^2/s x exp(-1.7 eV/kT). The oxidation rate is most likely controlled by the Ni diffusion in the amorphous alloy.

At later stages of the oxidation process, precipitates of nanocrystalline ZrO_2 appear in the oxide near the interface. Finally, two intermetallic phases nucleate and grow simultaneously in the alloy, one at the interface and one within the alloy.