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.

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 order to evaluate the temporal changes in tree diversity of forest vegetation in Xishuangbanna, Yunnan Province, the study collected tree diversity data from four main forest vegetation in the region through a quadrat survey including tropical rainforest (TRF), tropical coniferous forest (COF), tropical lower mountain evergreen broad-leaved forest (TEBF), tropical seasonal moist forest (TSMF). We extracted the distribution of four forest vegetation in the region in four periods of 1992, 2000, 2009, and 2016 in combination with remote sensing images, using simp son Shannon Wiener and scaling species diversity indexes compare to the differences of tree evenness of four forest vegetation and use the scaling ecological diversity index and grey correlation evaluation model to evaluate the temporal changes of forest tree diversity in the region in four periods. The results show that: (1) The proportion of forest area has a trend of decreasing first and then increasing, which is shown by the reduction from 65.5% in 1992 to 53.42% in 2000, to 52.49% in 2009, and then to 54.73% in 2016. However, the tropical rainforest shows a continuous decreasing trend. (2) There are obvious differences in the contributions of the four kinds of forest vegetation to tree diversity. The order of evenness is tropical rainforest > tropical mountain (low mountain) evergreen broad-leaved forest > warm coniferous forest > tropical seasonal humid forest, and the order of richness is tropical rainforest > tropical mountain (low mountain) evergreen broad-leaved forest > tropical seasonal humid forest > warm coniferous forest, The order of contribution to tree diversity in tropical rainforest > tropical mountain (low mountain) evergreen broad-leaved forest > tropical seasonal humid forest > warm tropical coniferous forest. (3) The tree diversity of tropical rainforests and tropical seasonal humid forests showed a continuous decreasing trend. The tree diversity of forest vegetation in Xishuangbanna in four periods was 1992 > 2009 > 2016 > 2000. The above results show that economic activities are an important factor affecting the biodivesity of Xishuangbanna, and the protection of tropical rainforest is of great significance to maintain the biodiversity of the region.