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2025 AOCS Annual Meeting & Expo.

Surfactants and Detergents

Modeling, ML & AI in Surfactants

Understand the mechanism of fabric cleaning by molecular modeling the complex interactions at water-fabric interface

Wednesday, April 30, 2025
10:35 AM – 10:55 AM PST
Room: B110-112
Abstract:

The demand for eco-friendly fabric care solutions necessitates rapid and efficient development of sustainable cleaning formulations. Traditional stain removal testing, relying heavily on experimental methods like spectrophotometry, can be time-consuming and resource-intensive due to the variables involved (e.g., water temperature, hardness, pH). This study leverages molecular modeling as an alternative to accelerate the development of sustainable fabric care products. By employing molecular dynamics simulations, we investigate the microscopic interactions between water, fabric materials, and stains and cleaning ingredients, which include fats, surfactants, and fragrance, at the molecular level. 

Our interfacial simulations mimic the washing process, providing insights into the cleaning mechanisms under different conditions. The goal of the study is to improve the fundamental understanding of interactions driving stain removal, including the role of surfactants, water properties, and fabric surface characteristics. The insights from the simulations would accelerate the development of novel, eco-friendly cleaning agents by enabling rapid screening of potential candidates and minimizing the need for extensive experimental trials. This approach offers a powerful tool for designing sustainable fabric care products that are both effective and environmentally conscious.