Investigating the use of polymers for eliminating the petroleum pollutants via molecular dynamics method: Analyze the interaction between the formaldehyde as a commonly chemical pollutant and the polypropylene

Abstract

In modern times, the progress in technology and industry has led to environmental pollution, which has affected various aspects of life such as water, soil, and air. Industrial wastewater contributes significantly to pollution, with formaldehyde being one of the common pollutants found in such wastewater. To safeguard the environment, it is vital to treat these waste products before discharge. This research implemented molecular dynamics simulation to analyze the interaction between polymers and formaldehyde. The study used LAMMPS software for simulations, and GAUSSIAN software was used to optimize formaldehyde and polypropylene molecules while also computing their charges. The simulations were conducted in a cube-shaped simulation box with a side length of 8 nanometers to analyze the interaction between formaldehyde and polypropylene molecules with varying chain lengths. The findings indicated that polypropylene (PP) is the most effective polymer for eliminating formaldehyde.