Think about the way your bar of soap lathers, and how it feels in your hand after a few uses. Does it crack, turn mushy, or stay smooth and firm? These small details have a big impact on whether you buy the same bar again. For companies like Reckitt, which produces millions of bars of soap every day, those details are critically important. They influence consumer satisfaction and provide crucial insights on how to improve product quality and sustainability.
Within every bar lies a complex web of ingredients, manufacturing conditions, and consumer expectations. Changing even one ingredient, such as swapping out palm oil for a lower-carbon alternative, can drastically alter the finished product. Lather might change, texture might shift, shelf life might shorten, and manufacturing conditions may need to be altered. Experimenting with these variables one by one in the lab is time-consuming and resource-intensive, especially given Reckitt’s goal of cutting carbon emissions in half by 2030.
To optimize soap production, Reckitt, Schrödinger, and Ansys teamed up to explore a new, faster way to solve these formulation and manufacturing challenges. The approach we’ve developed combines molecular simulation and engineering-scale modeling to connect the atomistic building blocks of soap to the realities of large-scale production.
Cracking a decades-old challenge
For decades, scientists have tried to seamlessly link molecular-scale modeling (where ingredients behave and interact is understood at the atomic level) with industrial-scale simulations (where what occurs inside the giant extruders and plodders used to shape soap is modeled at the industrial scale). It’s often called the “holy grail” of materials design, but this multiscale modeling approach has never been fully achieved at scale.
In a recent proof-of-concept project, the team set out to do just that. We used Schrödinger’s molecular modeling tools to simulate how different ingredients behave under various temperature and pressure conditions during manufacturing. At the same time, we leveraged engineering software developed by Ansys to model the behavior of soap as it moves through large-scale equipment. By linking these two domains, we could see how changes at the molecular level translated directly into properties of the final bar, such as hardness, solubility, and lather.
This translation is crucial when switching to more sustainable ingredients. For example, using less palm oil would reduce the carbon footprint of bar soap. However, doing so without compromising quality is challenging. More sustainable solutions still have to deliver the performance that consumers expect.
With the multiscale modeling approach, we could virtually test dozens of ingredient combinations under realistic manufacturing conditions before making anything in the lab. We were able to predict how varying the soap bar ingredients as well as manufacturing conditions, such as pressure and temperature, would impact the soap’s internal crystal structure, which in turn determines properties like hardness and how long a bar lasts. These are the same properties that consumers notice instinctively.
This virtual pre-screening doesn’t just save time, it changes the timeline entirely. What once might have taken months or years of trial and error can now be narrowed down to days, with a handful of promising candidates being identified before the first lab batch is ever developed.
A glimpse of what’s possible
Our proof of concept showed that end-to-end modeling, from molecules to manufacturing, is not only possible, but practical. By linking Schrödinger’s molecular simulations with Ansys’s process modeling, the Reckitt team could identify formulations that are both high-performance and lower-carbon, with the potential to reduce development timelines dramatically. This kind of approach could help consumer goods companies meet ambitious sustainability targets while continuing to deliver the products consumers love and new innovations that bring delight.
Soap is just the beginning. The same approach can be applied to other complex formulated products, such as household cleaners, where ingredient choices, performance, and manufacturing are tightly intertwined.
The consumer goods industry faces intense pressure to reduce its environmental impact without compromising quality or speed. Digital tools that link chemistry and manufacturing offer a powerful way to make smarter decisions, faster. By connecting the atomic and industrial scales, we can design sustainable products more efficiently and meet global climate goals.
This collaboration between Reckitt, Schrödinger, and Ansys shows what’s possible when companies combine expertise across disciplines. As the industry works toward a more sustainable future, multi-scale approaches will be essential — not just to make better soap, but to fundamentally advance innovation.
