Accelerating Detergent Innovation with Computational Chemistry

Chemical R&D has long relied on an experimental trial-and-error approach. Historically, the development of new products has required extensive timeframes due to the difficulty of synthesizing new compounds and of testing certain properties in the laboratory, creating significant bottlenecks. However, the industry is starting to embrace more advanced methodologies, incorporating computational chemistry and other innovative tools to streamline the process. Today, modern computing enables simulations of millions of atoms, allowing for precise predictions of the physico-chemical properties of compounds – insights that directly inform the characteristics of final products.

In our article “Accelerating Detergent Innovation with Computational Chemistry”, published at SOFW journal 10-2025, we showcase how computational simulations facilitate the replacement of conventional home care product components, such as SLES, with biobased alternatives, such as sophorolipids, which are gaining momentum in the industry due to their environmentally respectful nature. It shows how to calculate the interfacial tension and estimate the solubility (via Hansen Solubility Parameters) for different species – which are directly linked to final product properties as foaming or cleaning power. This approach enables companies to conduct high-throughput virtual testing, reducing R&D time and cost.

Reference:
Accelerating Detergent Innovation with Computational Chemistry
J. Ortin, S. Mohr, and M. de Mier
SOFW Journal 2025-10, 151

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