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.

Forest is the main carbon sink of terrestrial ecosystem. Due to the unique growth characteristics of plants, the response of their growth status and physiological activities to climate change will affect the carbon cycle process of forest ecosystem. Based on the local scale CO₂ flux and temperature observation data recorded by the FLUXNET registration site and Harvard Forest FLUX observation tower from 2000 to 2012, combined with the phenological model, this paper analyzes the impact of temperature changes on CO₂ flux in temperate forest ecosystems. The results show that: (1) the maximum NEE in 2000–2012 was 298.13 g·m^-2·a^-1, which occurred in 2010. Except in the 2010 and 2011, the annual NEE in other years was negative. (2) NEE, GPP, temperature and phenology models have good fitting effects (R² > 0.8), which shows that the stable period of photosynthesis in temperate mixed forest ecosystem is mainly concentrated in summer, and vegetation growth is the dominant factor of carbon cycle in temperate mixed forest ecosystem. (3) The linear fitting results of the change time points of air temperature (maximum point, minimum point and 0 point date) and the change time points of NEE and GPP (maximum point, minimum point and 0 point date) show that there is a significant positive correlation between air temperature and CO₂ flux (P < 0.01), and the change of air temperature affects the carbon cycle process of temperate mixed forest ecosystem.

Plasma thermal gasification can be one of the most relevant and environmentally friendly technologies for waste treatment and has gained interest for its use in thethermos-conversion of biomass. In this perspective, the objective of this study is to evaluate the gasification of sugarcane bagasse by studying the effective areas of operation of this process and to establish a comparison with conventional autothermal gasification. A thermochemical equilibrium model was used to calculate the indicators that characterize the performance of the process on its own and integrated with a combined cycle. As a result, it was obtained that plasma and gasification of bagasse is technically feasible for the specific net electrical production of 4 MJ with 30 % electrical efficiency, producing a gas with higher calorific value than autothermal gasification. The operating points where the electrical energy production and the cold gas efficiency reach their highest values were determined; then the effects of the operational parameters on these performance indicators were analyzed.

Adsorption is a widely used method for the treatment of dissolved contaminants. Various agro-industrial wastes have been explored as potential adsorbents, showing high efficiency in dye removal. Each adsorbate-adsorbent pair needs kinetic, and equilibrium models to scale up this process. In this work, the equilibrium, kinetics and thermodynamics of the corn Tuza-Red 40 system were evaluated under batch system at ph = 2.0 at temperatures of 25, 40, and 55 °C. The Langmuir, Freundlich and Temkin models were selected for the isotherm representation, while the Lagergren, Ho, and Elovich equations for the kinetics of the process. The Freundlich model presented the best fit to the isotherms, the adsorption kinetics was best described by the Ho equation, and the values for Gibbs free energy and entropy indicated the spontaneity and feasibility of the process.

Based on the population change data of 2005–2009, 2010–2014, 2015–2019 and 2005–2019, the shrinking cities in Northeast China are determined to analyze their spatial distribution pattern. And the influencing factors and effects of shrinking cities in Northeast China are explored by using multiple linear regression method and random forest regression method. The results show that: 1) In space, the shrinking cities in Northeast China are mainly distributed in the “land edge” areas represented by Changbai Mountain, Sanjiang Plain, Xiaoxing’an Mountain and Daxing’an Mountain. In terms of time, the contraction center shows an obvious trend of moving northward, while the opposite expansion center shows a trend of moving southward, and the shrinking cities gather further; 2) in the study of influencing factors, the results of multiple linear regression and random forest regression show that socio-economic factors play a major role in the formation of shrinking cities; 3) the precision of random forest regression is higher than that of multiple linear regression. The results show that per capita GDP has the greatest impact on the contraction intensity, followed by the unemployment rate, science and education expenses and the average wage of on-the-job workers. Among the four influencing factors, only the unemployment rate promotes the contraction, and the other three influencing factors inhibit the formation of shrinking cities to various degrees.

Theoretically, within the diatomic model, the relative stability of most abundant boron clusters B₁₁, B₁₂, and B₁₃ with planar structures in neutral, positive and negative charged-states is studied. According to the specific (per atom) binding energy criterion, B₁₂⁺ (6.49 eV) is found to be the most stable boron cluster, while B₁₁^– + B₁₃⁺ (5.83 eV) neutral pair is expected to present the preferable ablation channel for boron-rich solids. Obtained results would be applicable in production of boron-clusters-based nanostructured coating materials with super-properties such as lightness, hardness, conductivity, chemical inertness, neutron-absorption, etc., making them especially effective for protection against cracking, wear, corrosion, neutron- and electromagnetic-radiations, etc.