MD Force Fields
AMBER ff14SB + CHARMM36 + TIP3P water model with PME electrostatics and 2 fs timestep.

Advanced AOP Mechanisms
Advanced Oxidation Processes generate hydroxyl radicals (OH•, E° = 2.80 V) – the strongest oxidant known in aqueous systems. These highly reactive species attack organic pollutants, pharmaceuticals, and micropollutants at diffusion-controlled rates (10⁹–10¹⁰ M⁻¹s⁻¹), achieving near-complete mineralization to CO₂ and H₂O. Primary generation pathways include H₂O₂/UV, O₃/UV, Fenton (Fe²⁺/H₂O₂), and electrochemical AOP. OH• offers superior performance for recalcitrant contaminants while producing minimal disinfection by-products compared to traditional chlorine or ozone alone. For water technologies specialists, AOP is the gold standard for emerging contaminant removal and reuse applications.

Regulatory Compliance Standards (WHO / EPA / EU)
• Turbidity: ≤0.3 NTU (EPA), ≤1 NTU (WHO)
• Iron (Fe): ≤0.3 mg/L
• TDS: ≤500 mg/L (EPA secondary), ≤600 mg/L (WHO)
• COD: ≤10 mg/L (drinking water target)
• BOD: ≤5 mg/L
Full compliance is achieved when predicted efficiency ≥95% under your conditions. Langelier Saturation Index (LSI) between -0.5 and +0.5 is recommended for balanced scaling/corrosion control.