Personal and Home Care

Personal and home care products are fast-moving consumer goods. The business dynamics and competitive marketplace lead to the need to develop new products fast and reliably. Computational chemistry can help develop these new products. CULGI can be used to find new detergent formulas, or help you with developing the best selection of fragrances.

Several aspects return in almost every project:

  • Long term stability
  • Fate of additives
  • Interplay between all the chemicals

CULGI can be used for a wide range of applications of which a few examples are listed below. If you would like to know more about each example, continue reading.

Fragrance

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 Binding

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.

 

Liquid deterGENTS

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.

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