Computers get a grip
on a slippery subject
Posted November 3, 2009
Complexity lurks within soap bubbles. These ubiquitous lathers may perform simple jobs like washing our hair, clothes, dishes and surfaces, but down deep they’re convoluted combinations of molecules called surfactants.
Such molecules have a dual nature, combining properties that allow them to mix well with both water and oil. In the right combinations, they clean the hair and body and lift greasy stains.
Though they have many applications, the complexity of surfactant mixtures makes them particularly challenging to understand on a molecular level. A typical surfactant mixture for a shampoo might include up to 30 molecules with different chemistries. It’s both expensive and tedious to synthesize these molecules and develop new mixtures in the laboratory.
Using computers to predict the best combinations of surfactants for individual applications could be faster and cheaper. But building good models of individual molecules and their interactions with other components requires major computing power.
Researchers at Procter & Gamble are figuring investment in supercomputing will pay off in new products. They and collaborating researchers at Temple University are probing these questions with 6 million processor hours granted through the Department of Energy’s Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program.
The process of developing a new product begins with translating subjective data – such as how consumers rate the softness or whiteness of fabric – into physical or chemical tests that can be measured precisely. For example, the softness of a fabric can translate into a measure of its fibers’ strength. Whiteness can be quantified by imaging analysis.
Product developers then look for chemical mixtures that produce the desired properties but also are safe, sustainable and relatively inexpensive. Thirty surfactants can be mixed in thousands of closely related combinations, so it’s hard to find the best one, says Kelly Anderson of Procter & Gamble.
Faster, greener
Finding new mixtures isn’t just about coming up with new combinations of previously synthesized surfactants. Scientists would like to incorporate new compounds, particularly those that could easily be derived from renewable resources.
