A Surface-Site Interaction Approach to the Prediction of Shampoo Rheology

Lead Research Organisation: University of Cambridge
Department Name: Chemistry

Abstract

The design, scale-up and manufacture of stable emulsions is an integral element of the development of Unilever's consumer products across Hair Care, Fabric Conditioners and Foods. Product development usually relies on working within a known formulation space of a few known materials, meaning that stable formulations can be achieved by using an empirical approach to formulation. However, when attempting to introduce new materials for product superiority, differentiation, cost or environmental benefits, it becomes apparent that no reliable models exist to predict suitable emulsion partners. This leads to considerable delays and added costs in the development of new products. We aim to modify a model that uses the electrostatic potential surfaces of molecules to quantify solution thermodynamics, and apply this model to emulsion formation and stability. The ability to successfully model emulsion formation and stability will allow us to work more efficiently in the formulation space in which we currently operate. More importantly, it will allow us to effectively explore and screen the suitability of new materials - expanding our formulation space and enabling us to innovate faster.

Publications

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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/P510440/1 01/10/2016 30/09/2022
1800667 Studentship EP/P510440/1 01/10/2016 30/09/2020 Ennio Lavagnini
 
Description I have been able to link the Surface-Site interaction Method with the simulation used to predict shampoo rheology.
The simulations ran on several neutral species shown a good prediction in important parameters for shampoo development.
Such as the Critical Micelles Concentration (CMC), the aggregation number and the micelles shape.
New tools and approached for the analysis has been developed.

The method previously developed was tested and extended on several different systems.
To overcome some intrinsic limitations of this approach, a different parametrisation method
was developed specifically for interaction with ions. The combination of both method lead to very promising results.
Exploitation Route The method is a robust start for a more general parametrisation. The last developments represent one of the very first
example of ion parametrisation in DPD simulations. This finding represent a very important step for the DPD community
and further developments are already being considered by other research groups.
Sectors Chemicals,Digital/Communication/Information Technologies (including Software),Environment,Pharmaceuticals and Medical Biotechnology

 
Description This method provides an useful tool to speed up the parametrisation procedure required to describe the correct behaviour of amphiphilic compounds in solution. This allows DPD simulations to be used has a first screening method for evaluating the behaviour of new surfactant mixtures.
First Year Of Impact 2018
Sector Agriculture, Food and Drink,Chemicals,Pharmaceuticals and Medical Biotechnology
Impact Types Economic

 
Description Poster presentation at Gordon international conference 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Poster presentation at Gordon Research Conferences (GRC).
Very good feedback and interesting outputs.
The work was very well received.
Year(s) Of Engagement Activity 2019
URL https://www.grc.org/chemistry-and-physics-of-liquids-conference/2019/
 
Description Poster presentation at workshop - Accelerating Formulated Product Design by Computer Aided Approaches 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Industry/Business
Results and Impact Poster presented in a workshop organised by the CECAM (Centre Européen de Calcul Atomique et Moléculaire).
Year(s) Of Engagement Activity 2017
URL https://www.scd.stfc.ac.uk/Pages/Accelerating-Formulated-Product-Design-by-Computer-Aided-Approaches...