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.

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.

The rapidly growing construction industry often deals with complex and dynamic projects that pose significant safety risks. One of the state-owned companies in Indonesia is engaged in large-scale toll road construction projects with a high incidence of workplace accidents. This study aims to improve safety performance in toll road construction by implementing the Scrum framework. The study uses a System Dynamics approach to model interactions between the Scrum framework, project management, and work safety subsystems. Various scenarios were designed by modifying controlled variables and system structures, including introducing a punishment entity. These scenarios were evaluated based on their impact on reducing incidents and the incident rate over the project period. The results indicate that the combined scenario significantly reduces incidents and incident rates in different conditions. The study also finds a strong relationship between Scrum framework implementation and improved safety performance, demonstrating a reduction in incidents and incident rates by over 50% compared to existing conditions. This research underlines the effectiveness of the Scrum framework in enhancing safety in construction projects.

This research focuses on addressing critical driving safety issues on university campuses, particularly vehicular congestion, inadequate parking, and hazards arising from the interaction between vehicles and pedestrians. These challenges are common across campuses and demand effective solutions to ensure safe and efficient mobility. To address these issues, the study developed detailed microsimulation models tailored to the Victor Levi Sasso campus of the Technological University of Panama. The primary function of these models is to evaluate the effectiveness of various safety interventions, such as speed reducers and parking reorganization, by simulating their impact on traffic flow and accident risk. The models provide calculations of traffic parameters, including speed and travel time, under different safety scenarios, allowing for a comprehensive assessment of potential improvements. The results demonstrate that the proposed measures significantly enhance safety and traffic efficiency, proving the model’s effectiveness in optimizing campus mobility. Although the model is designed to tackle specific safety concerns, it also offers broader applicability for addressing general driving safety issues on university campuses. This versatility makes it a valuable tool for campus planners and administrators seeking to create safer and more efficient traffic environments. Future research could expand the model’s application to include a wider range of safety concerns, further enhancing its utility in promoting safer campus mobility.