Overview
This use case is designed for researchers, engineers, water treatment professionals, and regulatory bodies seeking to understand and optimize the degradation of organic pollutants in water. It provides a virtual environment to analyze the behavior and breakdown of persistent contaminants, including per- and polyfluoroalkyl substances (PFAS), pesticides, pharmaceutical residues, endocrine disruptors, and various chemical industry by-products.
Statistical approach
For this use case, we use a statistical approach, running multiple calculations in parallel with randomized initial molecule positions. This increases the chances of capturing rare but significant events in pollutant degradation. The final result you receive is an average of all these runs, providing a more reliable analysis.
Track molecules in real-time
Molecular simulation provides a unique advantage over experimental methods by revealing the exact composition of the system at any given moment. This deeper level of insight enables more accurate analysis. For example, this allows us to directly associate each peak in the mass spectrum with its corresponding molecular species, eliminating uncertainties in spectral interpretation.
