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 article considers an actual problem of organizing a safe and sustainable urban transport system. We have examined the existing positive global experience in both infrastructural and managerial decisions. Then to assess possible solutions at the stage of infrastructure design, we have developed the simulation micromodels of transport network sections of the medium-sized city (Naberezhnye Chelny) with a rectangular building type. The models make it possible to determine the optimal parameters of the traffic flow, under which pollutant emissions from cars would not lead to high concentrations of pollutants. Also, the model allows to obtain the calculated values of the volume of emissions of pollutants and the parameters of the traffic flow (speed, time of passage of the section, etc.). On specific examples, the proposed method’s effectiveness is shown. Case studies of cities of different sizes and layouts are implementation examples and possible uses proposed by the models. This study has shown the rationality of the suggested solution at the stage of assessing infrastructure projects and choosing the best option for sustainable transport development. The proposed research method is universal and can be applied in any city.

Project risk management in the mining industry is necessary to identify, analyze and reduce uncertainty. The engineering features of mining enterprises, by their nature, require improved risk management tools. This article proves the relevance of creating a simulation model of the production process to reduce uncertainty when making investment decisions. The purpose of the study is to develop an algorithm for deciding on the economic feasibility of creating a simulation experiment. At the same time, the features and patterns of the cases for which the simulation experiment was carried out were studied. Criteria for feasibility assessment of the model introduction based on a qualitative parameters became the central idea for algorithm. The relevance of the formulated algorithm was verified by creating a simulation model of a potassium salt deposit with subsequent optimization of the production process parameters. According to the results of the experiment, the damage from the occurrence of a risk situations was estimated as a decrease in conveyor productivity by 32.6%. The proposed methods made it possible to minimize this risk of stops in the conveyor network and assess the lack of income due to the risk occurrences.

Air pollution in Jakarta has become a severe concern in the last four months. IQAir, in August 2023, revealed that the level of air pollution had reached 161 points on the Air Pollution Standard Index (APSI). The negative impact on society has placed air pollution as a concern for environmental safety and survival in danger. This condition will encourage the development of a national policy agenda to integrate environmental welfare through various energy efficiency channels. This research analyzes the relationship between air pollutant elements that can reduce air quality. The analysis includes pollutant intensity measured by APSI per unit of pollutant as a measure of efficiency. The aim is to observe energy use, which causes an increase in pollutant levels. This research utilizes dynamic system modeling to produce relationships between parameters to produce factors that cause pollution. The parameters used are motorized vehicles, waste burning in landfills, industry, and power plants. The results of historical behavioral tests and statistical suitability tests show that the behavior is suitable for the short and long term. The simulation results show that the pollution level will worsen by the end of 2027, a hazardous condition for society. The optimistic scenario simulation model proposes immediate counter-measures to reduce pollution to 45.01, the ideal condition. To accelerate improvements in air quality, the Government can plan policies to reduce the use of coal by power plants and industry, as well as the use of electric motorized vehicles, resulting in an ideal reduction in pollution by 2024. In conclusion, pollution can be reduced effectively if the Government firmly implements policies to maintain that air quality remains stable below 50 points.

As China’s urbanisation continues, the building area is expanding, of which the occupancy of rural residential buildings is also very large. However, most rural buildings have poor thermal performance. This paper analyses the energy-saving potential of green facades for rural buildings in China by simulating typical buildings with different types of facades in rural China. The simulation results show that indirect green façades can achieve good energy savings. Buildings with four types of facades: red brick, rubble, hollow brick, and concrete achieve energy savings of 18.39%, 17.85%, 14.47%, and 11.52%, respectively, after retrofitting with green facades.