Part of the fast-moving consumer goods (FMCG) industry are personal and home care products. The dynamics in the FMCG area ensure fast development of new products. Because new products have to be developed fast, there is a tremendous pressure on the research and development department. Computational chemistry can help develop these new products.
CULGI has done several products in the personal and home care industry. Several aspects return in almost every project. One of them is the long-term stability or shelf life of the products. Second is the fate of additives, such as fragrances and flavours. Third and last is the interplay between mixed surfactants, added polymers, and specialties in micro-structured systems.
For more information, check out some of our applications below.
Fragrances are added to different kind of consumer products, such as shampoos or interior perfumes, to spread a specific pleasant smell. There is an enormous variety of synthetic and natural fragrances to choose from. As a result, picking the right fragrance is a challenge.
CULGI software can be used to get the best selection of fragrances to go with (surfactant based) polymers. Our software is used to provide a microscopic 3D model for the nano- or micro scaled environment. We can also provide a fast thermodynamic calculation of evaporation rates.
Keratin is a protein that is present in (human) hair, skin and textile products. To develop new personal and home care products, one needs to understand how keratin binds to other materials. As a result, the study of the binding of a material to keratin is vital to understand.
CULGI software has been used to provide a multiscale model for an essential protein in keratin. It serves as a template for added chemicals binding studies. Also, the same coarse-grained modeling can be used to cover chemicals binding to other proteins as well. The method is an excellent example of cross-over modeling, as it can also be applied in the pharmaceutical industry.
An interesting spin-off of the project is the design of natural products surfaces in-silico. They can be used as a screening tool for binding of all kinds of substances.
Dispensed hand soaps are often based on a complex mixture of polymers and surfactants. The more innovative formulations contain so-called worm-like micelles. They combine visco-elastic behavior with cost-effective ingredients. As a result, the challenge is finding the best ingredient recipe, in which the formulations can span thousands different mixtures. Here, coarse-grained simulation is an excellent tool to combine molecular detail with fast structure calculations, where such in-silico screening is time and cost efficient.
We have a documentation archive with more projects and more details. If you are interested in receiving a copy, please send us an email