Advancements in molecular simulation for understanding pharmaceutical pollutant Adsorption: A State-of-the-Art review

The contamination of natural water resources by pharmaceutical pollutants has become a significant environmental concern. Traditional experimental approaches for understanding the adsorption behavior of these contaminants on different surfaces are often time-consuming and resource-intensive. In response, this review article explores the powerful combination of in silico techniques, including molecular dynamics (MD), Monte Carlo simulations (MC), and quantum mechanics (QM), as a comprehensive toolset to obtain broad perspectives into the adsorption of pharmaceutical pollutants. By bridging multiple scales, from molecular-level interactions to macroscopic environmental impact, these computational methods offer a holistic understanding of the processes involved. We provide an overview of pharmaceutical pollutants and their ecological effects, emphasizing the need for efficient and sustainable adsorption solutions. Subsequently, we delve into the theoretical foundations of MD, MC, and QM, highlighting their respective strengths in simulating pharmaceutical pollutant adsorption. Moreover, the synergistic potential of combining these methodologies is also discussed for a more comprehensive characterization of adsorption processes. Recent case studies illustrate the successful application of in silico techniques in predicting adsorption behaviors on various surfaces and environmental conditions. Finally, the environmental implications of pharmaceutical pollutant adsorption are discussed, along with how in silico modelling can guide sustainable solutions for mitigating their impact.