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Additives for improved performance of detergents: Optimizing surfactants with simulation

Importance of Surfactants in Detergent Formulation

Laundry detergents are powerful cleaning agents thanks to their precise blend of surfactants - chemical compounds that lower surface and interfacial tension. Each surfactant contains:

  • A hydrophilic (water-attracting) head
  • A hydrophobic (oil-attracting) tail

This molecular structure allows surfactants to act at the interface between water and stains, loosening grime and enabling effective removal in rinse cycles. The interaction creates micelles, which trap dirt and allow it to be washed away.

Facing New Challenges in Laundry Detergents

Although the activity of these species has been known for many years, the industry is currently undertaking intense research on surfactants to meet both environmental standards and consumer demands. Detergents must become increasingly eco-friendly, requiring lower weight, reduced surfactant concentration and enhanced cleaning performance in short washing cycles and cold water. Furthermore, a progressive transition towards biodegradable surfactants is underway, as they are less toxic to ecosystems and gentler on the skin.

Today’s consumers and regulators demand greener, more efficient laundry detergents. Formulators are expected to meet multiple targets:

  • Lower chemical loads
  • Effective stain removal in cold water
  • Faster cleaning in shorter cycles
  • Skin-friendly and non-toxic formulas
  • Biodegradability and regulatory compliance

Creating Solutions for the Upcoming Needs

To deliver on these targets, detergent producers must optimize the blends of ionic and non-ionic surfactants to achieve the highest possible cleaning power while complying with sustainability requirements. In this regard, research is being conducted to explore the addition of new biodegradable compounds that enhance the effectiveness of surfactants. Furthermore, chemical industry companies are developing formulations to include bio-based surfactants such as sophorolipids, rhamnolipids or methyl ester sulfonates, finding a balance to offset their higher production costs and their greater suitability in line with market trends.

Nextmol's Role: Computational Design of Sustainable Surfactants

Nextmol helps leading chemical companies simulate and optimize detergent performance before physical testing. Using molecular modeling and machine learning, our platform NEXTMOL Lab can calculate:

  • Micelle formation behavior
  • Interfacial tension reduction
  • Synergistic and antagonistic effects between different surfactants
  • Viscosity and solubility under formulation conditions

This accelerates R&D cycles, reduces trial-and-error lab work, and supports sustainable formulation strategies.

We've successfully supported detergent, cleaners, and other specialty chemical clients by identifying ideal surfactant combinations and reducing reliance on fossil-based additives.

Ready to Innovate Your Detergents?

Let Nextmol help you design more efficient, cost-effective, and sustainable surfactant blends.

Request a demo to explore how our simulations can support your surfactant innovation roadmap.