Richard’s equation was approximated by finite-difference numerical scheme to model water infiltration profile in variably unsaturated soil^[1]. The published data of Philip’s semi-analytical solution was used to validate the simulated results from the numerical scheme. A discrepancy was found between the simulated and the published semi-analytical results. Morris method as a global sensitivity tool was used as an alternative to local sensitivity analysis to assess the results discrepancy. Morris method with different sampling strategies were tested, of which Manhattan distance method has resulted a better sensitivity measures and also a better scan of input space than Euclidean method. Moreover, Morris method at p = 2 , r = 2 and Manhattan distance sampling strategy, with only 2 extra simulation runs than local sensitivity analysis, was able to produce reliable sensitivity measures (μ^*, σ). The sensitivity analysis results were cross-validated by Sobol’ variance-based method with 150,000 simulation runs. The global sensitivity tool has identified three important parameters, of which spatial discretization size was the sole reason of the discrepancy observed. In addition, a high proportion of total output variance contributed by parameters β and θ_s is suggesting a greater significant digits to reduce its input uncertainty range.

We studied Zeta potentials of nanoparticles titanium dioxides （nTiO₂） in different concentration of NaNO₃ and phosphate (P) solutions. In addition, the effect of flow rate on the transport of nTiO₂ in P was investigated at pH＝6.5. Experimental results show that the Zeta potential of nTiO₂ is compressed with the increasing ion concentration (IC) of NaNO₃ at pH＝6.5. The negative charge increases with the augment of P. Therefore, the high P and low NaNO3 induce the stabilization of nTiO₂ aggregates. The transport experiments suggest that the rapid flow rate is favorable for the transportability of nTiO₂ and soluble phosphate. The breakthrough transport curves (BTCs) of nTiO₂ in sand columns can be fitted well with two-site kinetic attachment model. The modeling results suggest that the values of first-order attachment rate coefficients (k₂) and detachment rate coefficients (k_2d) on site 2 and first-order attachment rate coefficients (k₁) on site 1 are responsible to the attaching efficiency of nTiO₂ on sands and their transportability.

In this study, the development of rinnenkarren systems is analyzed. During the field studies, 36 rinnenkarren systems were investigated. The width and depth were measured at every 10 cm on the main channels and then shape was calculated to these places (the quotient of channel width and depth). Water flow was performed on artificial rinnenkarren system. A relation was looked for between the density of tributary channels and the average shape of the main channel, between the distance of tributary channels from each other and the shape of a given place of the main channel. The density and total length of the tributary channels on the lower and upper sections of the main channels being narrow at their lower end (11 pieces) and being wide at their lower end (10 pieces) of the rinnenkarren systems were calculated as well as their average proportional distance from the lower end of the main channel. The number of channel hollows was determined on the lower and upper sections of these main channels. It can be stated that the average shape of the main channel calculated to its total length depends on the density of the tributary channels and on the distance of tributary channels from each other. The main channel shape is smaller if less water flows on the floor for a long time because of the small density of the tributary channels and the great distance between the tributary channels. In this case, the channel deepens, but it does not widen. The width of the main channel depends on the number and location of the rivulets developing on channel-free relief. The main channel becomes narrow towards its lower end if the tributary rivulets are denser and longer on the upper part of the main rivulet developing on the channel-free, plain terrain and their distance is larger compared to the lower end. The channel hollows develop mainly at those places where the later developing tributary channels are hanging above the floor of the main channel. Thus, the former ones are younger than the latter ones. It can be stated that the morphology of the main channels (shape, channel hollows, and width changes of the main channel) is determined by the tributary channels (their number, location and age).

Ce⁴⁺-doped nanometer ZnO powder was synthesized by so-l gel method. The microstructures and properties of the samples were characterized through XRD, UV-Vis and FTIR. The results indicated that the Ce⁴⁺ was successfully incorporated into ZnO, and the diameter of the nanometer was about 10.7nm. It induced the redshifting in the UV-Vis spectra. The photocatalytic activity of the samples was investigated using methylene blue (MB) as the model reaction under irradiation with ultraviolet light. The results showed that the doping of Ce⁴⁺ could increase the photocatalytic activities of ZnO nanopowders and that the best molar ratio of Ce⁴⁺ was n(Ce)/n(Zn) = 0.05, that the surfactant was sodium dodecyl sulfate, and that the nanometer ZnO was calcinated at 550 ℃ for 3 hours. Meanwhile, it inspected the effect of photocatalytic efficiency through the pH of MB, the amount of catalyst, and illumination time. The experimental results revealed that the initial mass concentration of MB was 10 mg/L, that the pH value was 7-8, that the dosage of Ce⁴⁺/ZnO photo-catalyst was 5 g/L, that the UV-irradiation time was 2 h, and that the removal rate of MB reached above 85%. Under the optimized conditions, the degradation rate of real dye wastewater was up to 87.67% and the removal efficiency of COD was 63.5%.

First principles simulation studies using the density functional theory have been performed on (9, 0) Zigzag Singlewalled Carbon Nanotube (SWCNT) to investigate its electronic, optical and thermodynamic properties using CASTEP (Cambridge Sequential Total Energy Package) and DFTB (Density Functional based Tight Binding) modules of the Material Studio Software version 7.0. Various functionals and sub-functionals available in the CASTEP Module (using Pulay Density Mixing treatment of electrons) and various eigen-solvers and smearing schemes available in the DFTB module (using smart algorithm) have been tried out to chalk out the electronic structure. The analytically deduced values of the band gap obtained were compared with the experimentally determined value reported in the literature. By comparison, combination of Anderson smearing scheme and standard diaogonalizer produced best results in DFTB module while in the CASTEP module, GGA (General Gradient approximation) functional with RPBE (Revised-perdew-Burke-Ernzerh) as Sub-functional was found to be the most consistent. These optimized parameters were then used to determine various electronic, optical and thermodynamic properties of (9, 0) Singlewalled Nanotube. (9, 0) Singlewalled Nanotube, which is extensively being used for sensing NH₃, CH₄ & NO₂, has been picked up in particular as it is reported to exhibit a finite energy band gap in contrast to its expected metallic nature. The study is of utmost significance as it not only probes and validates the simulation route for predicting suitable properties of nanomaterials but also throws light on the comparative efficacy of the different approximation and rationalization quantum mechanical techniques used in simulation studies.

The porous carbon/Ni nanoparticle composite was prepared by a freeze-drying method using NaCl as the template. It was applied in the effect of the concentration, adsorption time, and temperature of adsorption on the adsorption behavior. The kinetic model and the adsorption isothermic fitting results show that the adsorption behavior fits with the pseudo-secondary dynamics and the Langmuir isothermal model, indicating that the adsorption process is monolayer adsorption. Thermodynamic results indicate that the adsorption process is spontaneous physicochemical adsorption. The fitting showed that the porous carbon/Ni nanoparticle composites reach 217.17 mg·g^-1, at 313 K indicates good adsorption for Congo red.