Simulation approaches are used in many industrial applications in the environmental field and notably play a crucial role in understanding environmental processes, designing new environmentally friendly technologies and developing strategies for sustainable management of natural resources.

  1. Environmental Fate of Chemicals: Model and predict the fate of chemicals in the environment, including their transport, transformation, and persistence. This information is crucial for assessing the environmental impact of various substances.

  2. Water Treatment Processes: Helps in understanding the interactions between contaminants and water treatment materials. This is valuable for optimizing the design and efficiency of water treatment processes, including adsorption and filtration.

  3. Air Quality Modeling: Contributes to the modeling of air pollutants, including their dispersion and chemical reactions in the atmosphere. This information aids in assessing and mitigating air quality issues in industrial settings.

  4. Waste Remediation: Study the interactions between pollutants and materials used in waste remediation processes. This includes the design of adsorbents and catalysts for the removal or degradation of contaminants from soil and water.

  5. Development of Green Chemistry: Supports the design and optimization of environmentally friendly chemical processes. This includes the development of green solvents, catalysts, and reaction pathways that reduce the environmental impact of industrial chemical production.

  6. Climate Modeling: Contributes to climate modeling by providing insights into the molecular-scale processes that influence climate change. This includes the study of greenhouse gas interactions, aerosol formation, and other factors affecting the Earth's climate.

  7. Design of Eco-friendly Materials: Aids in the design of environmentally friendly materials, such as biodegradable polymers and sustainable packaging materials. This supports efforts to reduce the environmental impact of industrial products.

  8. Environmental Impact of Nanoparticles: As nanotechnology advances, molecular simulation is used to understand the behavior and potential environmental impact of nanoparticles. This includes studying their transport, fate, and toxicity.

  9. Assessment of Environmental Risks: Helps in assessing the environmental risks associated with the release of new chemicals and materials. It provides valuable information for regulatory bodies and industries to make informed decisions regarding the introduction of new substances.

Example of molecular simulation of the degradation of a Sulfamethoxazole molecule (SMX, antibiotic used in cattle breeding, but also for human care) by the addition of the -OH radical into the water + SMX solution