A cleaner vision: Research supporting safe and sustainable foam

Procter & Gamble scientists used ORNL’s Summit supercomputer to create a digital model of the corneal epithelium, the main outer layer of cells that coat the human eye, and then applied the model to a series of cleaning products. We tested it against the environment to find a gentler and more environmentally friendly formulation. Credit: Procter & Gamble
Anyone who has ever lathered up knows the dilemma. The same properties that make surfactants (chemicals found in soaps, shampoos, and detergents that penetrate grease, dissolve dirt, and create a satisfying lather in the shower) as detergents also make them effective as irritants. It works. Some of these products can cause itching, burning, and tearing if splashed into the eyes.
Dilnoza Amirova, a research scientist at consumer goods giant Procter & Gamble (P&G), said, “Grease and oils are chemically similar to the membranes in the human body, so if these cleaning products accidentally come into contact with your eyes, they can damage cell membranes.” It has the potential to stimulate “To ensure product safety, we need to understand which surfactants in detergents can cause eye irritation.”
Simulations run on the Summit supercomputer at the Department of Energy’s Oak Ridge National Laboratory could help flush out those risks.
The Oak Ridge Leadership Computing Facility (formerly home to the ORNL Summit and one of the top 10 fastest supercomputers in the world at the time) is a leading powerhouse for government, academia, and industry working on science’s biggest computing problems. We regularly provide leading computing resources to researchers. . Each year, researchers use OLCF resources to achieve breakthroughs in fields such as aerodynamics, biology, chemistry, seismology, engineering, energy, and materials science.
Amyrklova and a team of P&G colleagues used a 200-petaflop IBM AC922 Summit system to create a digital model of the corneal epithelium, the main outer layer of cells that coat the human eye, and used a series of surfactant tested against.
“We take great pride and satisfaction in our many partnerships with industry,” said OLCF Scientific Director Bronson Messer. “These collaborations enable leaps in scientific understanding that people around the world can benefit from in their daily lives.”
P&G is an $82 billion Fortune 100 company known worldwide for household staples such as shampoos, surface cleaners, and laundry and dish detergents. The company’s iconic brands include Tide detergent, Head &Shoulders shampoo, Cascade dish detergent, and Mr. Clean all-purpose cleaner. As the world’s largest consumer packaging products company, P&G has committed to global sustainability goals through its Ambition 2040 initiative, which aims to reduce plastic and paper packaging in all products.
Summit research grew out of the company’s commitment to product performance, safety and environmental sustainability. To meet its Ambition 2040 goal of reducing packaging waste, P&G needed to concentrate its liquid cleaning agents to clean as much as possible in smaller packages. Concentrated cleaners require less packaging, reduce rinse cycles, show results faster, use less water, and reduce your carbon footprint. P&G also worked to ensure that the concentrated formula met the company’s safety standards.
“Our goal was to better understand the causes of eye inflammation and how we can design new surfactants that clean effectively while not irritating,” Amilova said. . “At P&G, we are committed to delivering the product performance consumers expect while meeting safety standards.”
Ethical guidelines exclude testing on humans and animals, which are also expensive and time-consuming. The researchers needed a way to accurately capture the first contact between the cleaning agent and the corneal membrane at every angle, starting from the first microsecond, or one millionth of a second.
These criteria made simulation the most promising option.
“Computational chemistry is ideal for such small scales,” Amilova said. “These surfactants that we’re testing are very small chemical systems, about 30 by 30 nanometers (one millionth of a millimeter) that are invisible to the naked eye, and are very important for the membranes we’re studying. is approximately 20 nanometers.
“It is difficult to visualize the process experimentally because there are several limitations to the experiment. These details were needed to capture these mechanisms operating at the molecular level. We weren’t sure if our in-house computing resources could handle such calculations, which required significantly more computing power, the kind that only a machine like Summit could provide. .”
focus on complexity
The team turned to the Oak Ridge Leadership Computing Facility to get time for the summit, which is now defunct.
Summit’s computational power allowed the team to use PACKMOL, a software package for simulating molecular dynamics, to create a scalable model that mimics the behavior of liposomes (sacs formed from a bilayer of fatty acids and filled with water molecules). We were able to build a model. Corneal membrane. The team then tested different amounts of surfactant against the liposomes using another software package, GROMACS, and observed the results during the first 3 microseconds of contact.
Surfactants in shampoos and other cleaning products irritate the eye by breaking down the outer membrane of the cornea, creating microscopic holes that allow chemicals to penetrate into the underlying tissue. Simulations at Summit showed that increasing the concentration of the surfactants studied does not necessarily increase damage to membranes, at least when in contact alone with liposomes.
Instead, as the concentration increased, the surfactant molecules clustered into micelles (small clumps in which the molecules themselves bonded to each other and were surrounded by water). Certain surfactants are highly hydrophilic, or tend to be attracted to water, making them more likely to form micelles and less likely to penetrate membranes. Others are more hydrophobic or tend to repel water, making them more likely to disrupt membranes and cause inflammation.
“The summit was amazing,” Amilova said. “We had never simulated liposomes before, and we had never simulated drilling holes in liposomes. Not only did we create stable liposomes, but we also performed large-scale simulations to We were also able to model the entire liposome rather than just the parts, in order to observe how the liposome is destroyed by external forces.”
This result may indicate a milder and less irritating surfactant formulation.
“Simulations show for the first time that it is possible to double the surfactant concentration without doubling the destruction of the external ocular membranes,” Amilova said. “We believe this is a promising route for further research in developing the next generation of surfactants.”
The P&G team plans to publish its findings soon. Next steps could include extending the simulations by adding proteins and other substances normally present in the eye to the model. Amirkulova plans to use insights from the simulations to build simpler digital tools to predict liposome disruption and the resulting stimulation.
Provided by Oak Ridge National Laboratory
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